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Showing metabocard for Hepcidin (HMDB0259694)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 22:30:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-10-01 23:46:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0259694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hepcidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 3-amino-3-{[1-({1-[(1-{2-[(1-{[27-({5-amino-1-[(1-carboxy-2-hydroxypropyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-42-(4-aminobutyl)-16-benzyl-19-(butan-2-yl)-48-(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53-hexadecahydroxy-45-(hydroxymethyl)-51-[(1H-imidazol-5-yl)methyl]-33-[2-(methylsulfanyl)ethyl]-24,25,55,56,59,60,63,64-octathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52-hexadecaazatetracyclo[28.23.4.4⁴,¹³.4¹⁰,³⁹]pentahexaconta-2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52-hexadecaen-22-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hepcidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hepcidin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0259694 (Hepcidin)
Mrv1652309122100302D
187195 0 0 0 0 999 V2000
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182183 2 0 0 0 0
183184 1 0 0 0 0
184185 2 0 0 0 0
185186 1 0 0 0 0
186187 2 0 0 0 0
182187 1 0 0 0 0
M END
3D MOL for HMDB0259694 (Hepcidin)HMDB0259694
RDKit 3D
Hepcidin
357365 0 0 0 0 0 0 0 0999 V2000
3.5892 -0.0816 -3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 -0.7896 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -2.2136 -2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 -2.1435 -2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -2.7587 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -2.2021 0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 -1.1176 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 -1.4821 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 0.3255 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 1.1607 0.8272 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 0.8643 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -0.0100 2.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2865 1.7342 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1091 0.8848 1.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8537 0.7040 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0979 1.2988 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.3876 2.8011 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4227 2.7685 3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5416 3.5217 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1957 2.4507 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 1.0226 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 2.2233 -0.2796 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 2.9075 0.5621 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 4.5228 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 5.1274 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1332 -5.3615 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 -5.4830 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 -4.6674 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -4.7804 -2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 -6.2400 -3.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0259694 (Hepcidin)
Mrv1652309122100302D
187195 0 0 0 0 999 V2000
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182187 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259694
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC=N1)NC(=O)C(NC(=O)C(N)CC(O)=O)C(C)O)C(=O)NC1CSSCC(NC(=O)C2CSSCC3NC(=O)C4CSSCC(NC(=O)C(CC5=CC=CC=C5)NC(=O)C(NC1=O)C(C)CC)C(=O)NC(CSSCC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CNC=N1)NC3=O)C(=O)NCC(=O)NC(CCSC)C(=O)N2)C(=O)NCC(=O)N4)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C113H170N34O31S9/c1-8-56(3)86-108(173)132-69(36-60-22-12-10-13-23-60)97(162)139-80-52-183-182-48-76-101(166)140-78-50-185-186-51-79(138-95(160)68(30-35-179-7)126-83(151)43-122-91(156)74(46-180-181-47-75(137-104(80)169)92(157)123-44-84(152)127-76)136-94(159)65(26-16-18-31-114)129-100(165)73(45-148)135-93(158)67(28-20-33-121-113(117)118)128-98(163)70(131-103(78)168)38-62-41-119-54-124-62)105(170)141-77(102(167)130-66(27-17-19-32-115)96(161)146-89(59(6)150)112(177)178)49-184-187-53-81(106(171)143-86)142-109(174)87(57(4)9-2)144-107(172)82-29-21-34-147(82)111(176)72(37-61-24-14-11-15-25-61)134-99(164)71(39-63-42-120-55-125-63)133-110(175)88(58(5)149)145-90(155)64(116)40-85(153)154/h10-15,22-25,41-42,54-59,64-82,86-89,148-150H,8-9,16-21,26-40,43-53,114-116H2,1-7H3,(H,119,124)(H,120,125)(H,122,156)(H,123,157)(H,126,151)(H,127,152)(H,128,163)(H,129,165)(H,130,167)(H,131,168)(H,132,173)(H,133,175)(H,134,164)(H,135,158)(H,136,159)(H,137,169)(H,138,160)(H,139,162)(H,140,166)(H,141,170)(H,142,174)(H,143,171)(H,144,172)(H,145,155)(H,146,161)(H,153,154)(H,177,178)(H4,117,118,121)
> <INCHI_KEY>
XJOTXKZIRSHZQV-UHFFFAOYSA-N
> <FORMULA>
C113H170N34O31S9
> <MOLECULAR_WEIGHT>
2789.35
> <EXACT_MASS>
2787.025765396
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_ATOM_COUNT>
357
> <JCHEM_AVERAGE_POLARIZABILITY>
280.00090623588005
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-amino-3-{[1-({1-[(1-{2-[(1-{[27-({5-amino-1-[(1-carboxy-2-hydroxypropyl)carbamoyl]pentyl}carbamoyl)-42-(4-aminobutyl)-16-benzyl-19-(butan-2-yl)-48-(3-carbamimidamidopropyl)-45-(hydroxymethyl)-51-[(1H-imidazol-4-yl)methyl]-33-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53-hexadecaoxo-24,25,55,56,59,60,63,64-octathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52-hexadecaazatetracyclo[28.23.4.4^{4,13}.4^{10,39}]pentahexacontan-22-yl]carbamoyl}-2-methylbutyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}propanoic acid
> <ALOGPS_LOGP>
-1.27
> <JCHEM_LOGP>
-17.77650992016501
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
3.639345312401306
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.037369620021183
> <JCHEM_PKA_STRONGEST_BASIC>
11.901816854101012
> <JCHEM_POLAR_SURFACE_AREA>
1022.22
> <JCHEM_REFRACTIVITY>
704.9112000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-({1-[(1-{2-[(1-{[27-({5-amino-1-[(1-carboxy-2-hydroxypropyl)carbamoyl]pentyl}carbamoyl)-42-(4-aminobutyl)-16-benzyl-48-(3-carbamimidamidopropyl)-45-(hydroxymethyl)-51-(1H-imidazol-4-ylmethyl)-33-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53-hexadecaoxo-19-(sec-butyl)-24,25,55,56,59,60,63,64-octathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52-hexadecaazatetracyclo[28.23.4.4^{4,13}.4^{10,39}]pentahexacontan-22-yl]carbamoyl}-2-methylbutyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0259694 (Hepcidin)HMDB0259694
RDKit 3D
Hepcidin
357365 0 0 0 0 0 0 0 0999 V2000
3.5892 -0.0816 -3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 -0.7896 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -2.2136 -2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 -2.1435 -2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -2.7587 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -2.2021 0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 -1.1176 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 -1.4821 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 0.3255 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 1.1607 0.8272 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 0.8643 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -0.0100 2.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2865 1.7342 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1091 0.8848 1.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8537 0.7040 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0979 1.2988 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6594 -0.4001 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 -1.4888 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6746 -1.7930 -2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6437 -0.7991 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0976 0.0078 -2.2088 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 1.1730 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0583 1.8386 -3.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7754 1.3944 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3876 2.8011 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6978 2.4729 -2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8362 2.8946 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9014 1.9723 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 0.8377 -2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6978 0.5923 -2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5848 1.5070 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6460 0.2236 -1.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5382 -0.6345 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7927 -0.3487 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2301 -1.8343 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6852 -2.6099 -2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5253 -2.2125 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7655 -3.0863 -4.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 -2.2695 -5.4405 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4912 -1.0541 -5.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9829 -1.1047 -3.7657 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2126 -2.5019 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7716 -2.9198 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5405 -2.9429 2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2107 -3.5067 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0324 -2.8538 1.5731 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4348 -3.2611 2.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1217 -4.3666 3.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3207 -2.2435 3.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1854 -2.8122 4.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2607 -1.4067 4.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5470 -2.2464 5.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5406 -2.9029 4.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9706 -2.3109 6.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0962 -4.8851 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3170 -5.4078 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7359 -5.7065 1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 2.9628 2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4227 2.7685 3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5416 3.5217 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1957 2.4507 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 1.0226 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 2.2233 -0.2796 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 2.9075 0.5621 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 4.5228 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 5.1274 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 5.9650 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 5.3744 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3593 8.0370 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 8.6666 2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 9.6606 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 11.0716 2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 12.2138 2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3499 12.4630 2.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1157 9.1558 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7952 10.1955 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 9.2458 -1.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0813 10.6175 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 10.6882 -2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 9.7318 -3.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 11.5830 -1.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 11.0024 -2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 12.6042 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3453 10.6193 -2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 3.9341 1.6959 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 3.4893 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 3.7789 2.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 2.6894 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 2.1954 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 1.1247 -1.2963 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 1.9125 -2.5811 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0309 2.0227 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3372 1.5574 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0259694 (Hepcidin)HEADER PROTEIN 12-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-21 0 HETATM 1 C UNK 0 -5.414 -7.069 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.872 -6.574 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.287 -7.182 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.468 -8.711 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.521 -6.260 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.501 -7.477 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -9.395 -8.548 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 -11.686 -8.496 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -13.210 -8.855 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.554 -8.057 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -15.704 -9.082 0.000 0.00 0.00 O+0 HETATM 12 N UNK 0 -15.192 -6.629 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -15.490 -5.074 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -13.914 -4.499 0.000 0.00 0.00 C+0 HETATM 15 S UNK 0 -12.661 -3.428 0.000 0.00 0.00 S+0 HETATM 16 S UNK 0 -12.324 -1.834 0.000 0.00 0.00 S+0 HETATM 17 C UNK 0 -12.904 -0.330 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.277 0.477 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -15.830 0.340 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -15.795 -1.200 0.000 0.00 0.00 O+0 HETATM 21 N UNK 0 -17.357 0.404 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 -18.909 0.478 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -19.512 2.161 0.000 0.00 0.00 C+0 HETATM 24 S UNK 0 -20.005 3.692 0.000 0.00 0.00 S+0 HETATM 25 S UNK 0 -19.252 5.060 0.000 0.00 0.00 S+0 HETATM 26 C UNK 0 -18.230 3.882 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -18.364 2.248 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -16.788 2.803 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -16.185 1.386 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 -15.340 3.529 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -13.750 3.698 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.258 3.126 0.000 0.00 0.00 C+0 HETATM 33 S UNK 0 -10.984 2.168 0.000 0.00 0.00 S+0 HETATM 34 S UNK 0 -10.014 0.907 0.000 0.00 0.00 S+0 HETATM 35 C UNK 0 -9.243 -0.476 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.558 -1.897 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.278 -3.443 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.739 -3.481 0.000 0.00 0.00 O+0 HETATM 39 N UNK 0 -8.632 -4.974 0.000 0.00 0.00 N+0 HETATM 40 N UNK 0 -7.093 -1.421 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 -6.773 0.085 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.917 1.116 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.308 0.561 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.988 2.068 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.523 2.543 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.132 3.098 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.812 4.604 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 -4.164 -0.469 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.699 0.007 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.379 1.513 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.555 -1.024 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.048 -0.704 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.722 -2.037 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.309 -3.182 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 -1.716 -2.555 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 -3.049 -3.325 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.383 -2.555 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.049 -4.865 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.383 -5.635 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.383 -7.175 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.049 -7.945 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.049 -9.485 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.383 -10.255 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.717 -9.485 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.717 -7.945 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 -1.716 -5.635 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 -0.382 -4.865 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 0.523 -3.620 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 0.952 -5.635 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.952 -7.175 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.285 -7.945 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.692 -7.319 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 4.723 -8.463 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 3.953 -9.797 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 2.446 -9.477 0.000 0.00 0.00 N+0 HETATM 76 N UNK 0 2.285 -4.865 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 3.619 -5.635 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 4.524 -6.881 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 4.953 -4.865 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 4.953 -3.325 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.286 -2.555 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 3.619 -2.555 0.000 0.00 0.00 O+0 HETATM 83 N UNK 0 6.286 -5.635 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 7.620 -4.865 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 7.620 -3.325 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 8.954 -5.635 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.287 -4.865 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 11.621 -5.635 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 12.955 -4.865 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 11.621 -7.175 0.000 0.00 0.00 O+0 HETATM 91 N UNK 0 8.954 -7.175 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 -13.550 5.225 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -14.772 6.162 0.000 0.00 0.00 O+0 HETATM 94 N UNK 0 -12.127 5.815 0.000 0.00 0.00 N+0 HETATM 95 C UNK 0 -11.927 7.342 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -13.149 8.279 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -12.949 9.806 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -14.172 10.743 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -13.972 12.270 0.000 0.00 0.00 C+0 HETATM 100 N UNK 0 -15.194 13.206 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 -10.505 7.932 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -9.282 6.996 0.000 0.00 0.00 O+0 HETATM 103 N UNK 0 -10.305 9.459 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 -8.882 10.049 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -7.660 9.113 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -6.237 9.703 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -7.860 7.586 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -8.682 11.576 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -9.904 12.513 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -7.260 12.167 0.000 0.00 0.00 O+0 HETATM 111 N UNK 0 -19.952 1.162 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 -21.430 0.122 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 -20.675 -1.220 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -22.874 -0.510 0.000 0.00 0.00 C+0 HETATM 115 N UNK 0 -24.364 -0.858 0.000 0.00 0.00 N+0 HETATM 116 C UNK 0 -25.491 0.173 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -26.660 -0.829 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 -26.335 1.442 0.000 0.00 0.00 C+0 HETATM 119 N UNK 0 -25.613 2.785 0.000 0.00 0.00 N+0 HETATM 120 C UNK 0 -24.686 3.998 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 -23.439 3.095 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 -23.814 5.269 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -22.754 4.054 0.000 0.00 0.00 C+0 HETATM 124 S UNK 0 -22.173 2.548 0.000 0.00 0.00 S+0 HETATM 125 S UNK 0 -21.355 1.109 0.000 0.00 0.00 S+0 HETATM 126 C UNK 0 -20.560 -0.663 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -19.396 -2.230 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -17.889 -1.778 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 -17.459 -0.299 0.000 0.00 0.00 O+0 HETATM 130 N UNK 0 -16.909 -2.914 0.000 0.00 0.00 N+0 HETATM 131 C UNK 0 -15.424 -2.931 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -14.055 -2.339 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 -12.610 -2.870 0.000 0.00 0.00 O+0 HETATM 134 N UNK 0 -14.722 -0.985 0.000 0.00 0.00 N+0 HETATM 135 N UNK 0 -18.539 -3.744 0.000 0.00 0.00 N+0 HETATM 136 C UNK 0 -17.161 -4.745 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 -17.777 -6.157 0.000 0.00 0.00 O+0 HETATM 138 N UNK 0 -25.195 6.094 0.000 0.00 0.00 N+0 HETATM 139 C UNK 0 -26.779 5.839 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 -27.421 7.239 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 -28.004 4.806 0.000 0.00 0.00 C+0 HETATM 142 N UNK 0 -28.796 3.418 0.000 0.00 0.00 N+0 HETATM 143 C UNK 0 -29.126 1.859 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 -30.665 1.908 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 -28.895 0.278 0.000 0.00 0.00 C+0 HETATM 146 N UNK 0 -28.217 -1.174 0.000 0.00 0.00 N+0 HETATM 147 C UNK 0 -27.272 -2.471 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 -28.408 -3.511 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 -26.070 -3.522 0.000 0.00 0.00 C+0 HETATM 150 N UNK 0 -24.712 -4.345 0.000 0.00 0.00 N+0 HETATM 151 C UNK 0 -23.138 -4.560 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 -22.832 -6.069 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 -21.763 -3.743 0.000 0.00 0.00 C+0 HETATM 154 N UNK 0 -20.771 -2.416 0.000 0.00 0.00 N+0 HETATM 155 C UNK 0 -19.548 -1.098 0.000 0.00 0.00 C+0 HETATM 156 O UNK 0 -18.568 -2.286 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 -20.733 -4.888 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 -21.209 -6.352 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 -20.305 -7.598 0.000 0.00 0.00 C+0 HETATM 160 N UNK 0 -21.211 -8.844 0.000 0.00 0.00 N+0 HETATM 161 C UNK 0 -22.675 -8.367 0.000 0.00 0.00 C+0 HETATM 162 N UNK 0 -22.674 -6.827 0.000 0.00 0.00 N+0 HETATM 163 C UNK 0 -26.979 -4.765 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 -26.358 -6.174 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 -27.267 -7.416 0.000 0.00 0.00 C+0 HETATM 166 N UNK 0 -26.645 -8.825 0.000 0.00 0.00 N+0 HETATM 167 C UNK 0 -27.555 -10.068 0.000 0.00 0.00 C+0 HETATM 168 N UNK 0 -29.086 -9.902 0.000 0.00 0.00 N+0 HETATM 169 N UNK 0 -26.933 -11.477 0.000 0.00 0.00 N+0 HETATM 170 C UNK 0 -30.370 -0.163 0.000 0.00 0.00 C+0 HETATM 171 O UNK 0 -30.726 -1.661 0.000 0.00 0.00 O+0 HETATM 172 C UNK 0 -29.188 5.791 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 -30.633 5.259 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 -31.817 6.244 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 -33.262 5.712 0.000 0.00 0.00 C+0 HETATM 176 N UNK 0 -34.445 6.697 0.000 0.00 0.00 N+0 HETATM 177 C UNK 0 -22.388 -1.972 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 -23.411 -3.123 0.000 0.00 0.00 C+0 HETATM 179 S UNK 0 -24.919 -2.813 0.000 0.00 0.00 S+0 HETATM 180 C UNK 0 -25.405 -1.352 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 -13.443 -10.377 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 -12.241 -11.340 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 -10.806 -10.781 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 -9.604 -11.744 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 -9.837 -13.266 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 -11.272 -13.825 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 -12.474 -12.862 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 39 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 181 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 136 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 134 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 155 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 111 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 92 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 40 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 5 CONECT 40 36 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 CONECT 48 43 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 55 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 51 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 66 CONECT 59 58 60 CONECT 60 59 61 65 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 60 CONECT 66 58 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 76 CONECT 70 69 71 CONECT 71 70 72 75 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 71 CONECT 76 69 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 79 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 91 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 86 CONECT 92 31 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 101 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 CONECT 101 95 102 103 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 105 108 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 CONECT 108 104 109 110 CONECT 109 108 CONECT 110 108 CONECT 111 27 112 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 177 CONECT 115 114 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 CONECT 119 118 120 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 123 138 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 135 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 131 CONECT 131 130 132 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 18 CONECT 135 127 136 CONECT 136 135 13 137 CONECT 137 136 CONECT 138 122 139 CONECT 139 138 140 141 CONECT 140 139 CONECT 141 139 142 172 CONECT 142 141 143 CONECT 143 142 144 145 CONECT 144 143 CONECT 145 143 146 170 CONECT 146 145 147 CONECT 147 146 148 149 CONECT 148 147 CONECT 149 147 150 163 CONECT 150 149 151 CONECT 151 150 152 153 CONECT 152 151 CONECT 153 151 154 157 CONECT 154 153 155 CONECT 155 154 22 156 CONECT 156 155 CONECT 157 153 158 CONECT 158 157 159 162 CONECT 159 158 160 CONECT 160 159 161 CONECT 161 160 162 CONECT 162 161 158 CONECT 163 149 164 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 167 CONECT 167 166 168 169 CONECT 168 167 CONECT 169 167 CONECT 170 145 171 CONECT 171 170 CONECT 172 141 173 CONECT 173 172 174 CONECT 174 173 175 CONECT 175 174 176 CONECT 176 175 CONECT 177 114 178 CONECT 178 177 179 CONECT 179 178 180 CONECT 180 179 CONECT 181 9 182 CONECT 182 181 183 187 CONECT 183 182 184 CONECT 184 183 185 CONECT 185 184 186 CONECT 186 185 187 CONECT 187 186 182 MASTER 0 0 0 0 0 0 0 0 187 0 390 0 END 3D PDB for HMDB0259694 (Hepcidin)COMPND HMDB0259694 HETATM 1 C1 UNL 1 3.589 -0.082 -3.422 1.00 0.00 C HETATM 2 C2 UNL 1 3.164 -0.790 -2.179 1.00 0.00 C HETATM 3 C3 UNL 1 3.713 -2.214 -2.089 1.00 0.00 C HETATM 4 C4 UNL 1 5.243 -2.144 -2.342 1.00 0.00 C HETATM 5 C5 UNL 1 3.585 -2.759 -0.692 1.00 0.00 C HETATM 6 N1 UNL 1 4.331 -2.202 0.356 1.00 0.00 N HETATM 7 C6 UNL 1 5.159 -1.118 0.647 1.00 0.00 C HETATM 8 O1 UNL 1 6.234 -1.482 1.221 1.00 0.00 O HETATM 9 C7 UNL 1 5.000 0.325 0.398 1.00 0.00 C HETATM 10 N2 UNL 1 6.145 1.161 0.827 1.00 0.00 N HETATM 11 C8 UNL 1 6.979 0.864 1.791 1.00 0.00 C HETATM 12 O2 UNL 1 6.925 -0.010 2.662 1.00 0.00 O HETATM 13 C9 UNL 1 8.286 1.734 1.948 1.00 0.00 C HETATM 14 N3 UNL 1 9.109 0.885 1.172 1.00 0.00 N HETATM 15 C10 UNL 1 8.854 0.704 -0.227 1.00 0.00 C HETATM 16 O3 UNL 1 8.098 1.299 -0.966 1.00 0.00 O HETATM 17 C11 UNL 1 9.659 -0.400 -0.902 1.00 0.00 C HETATM 18 C12 UNL 1 8.599 -1.489 -1.207 1.00 0.00 C HETATM 19 C13 UNL 1 8.675 -1.793 -2.623 1.00 0.00 C HETATM 20 C14 UNL 1 9.644 -0.799 -3.260 1.00 0.00 C HETATM 21 N4 UNL 1 10.098 0.008 -2.209 1.00 0.00 N HETATM 22 C15 UNL 1 10.931 1.173 -2.364 1.00 0.00 C HETATM 23 O4 UNL 1 11.058 1.839 -3.344 1.00 0.00 O HETATM 24 C16 UNL 1 11.775 1.394 -1.042 1.00 0.00 C HETATM 25 C17 UNL 1 12.388 2.801 -1.379 1.00 0.00 C HETATM 26 C18 UNL 1 13.698 2.473 -2.193 1.00 0.00 C HETATM 27 C19 UNL 1 14.836 2.895 -1.322 1.00 0.00 C HETATM 28 C20 UNL 1 15.901 1.972 -1.382 1.00 0.00 C HETATM 29 C21 UNL 1 15.773 0.838 -2.190 1.00 0.00 C HETATM 30 C22 UNL 1 14.698 0.592 -2.913 1.00 0.00 C HETATM 31 C23 UNL 1 13.585 1.507 -2.918 1.00 0.00 C HETATM 32 N5 UNL 1 12.646 0.224 -1.129 1.00 0.00 N HETATM 33 C24 UNL 1 13.538 -0.635 -0.618 1.00 0.00 C HETATM 34 O5 UNL 1 13.793 -0.349 0.701 1.00 0.00 O HETATM 35 C25 UNL 1 14.230 -1.834 -0.989 1.00 0.00 C HETATM 36 C26 UNL 1 14.685 -2.610 -2.204 1.00 0.00 C HETATM 37 C27 UNL 1 15.525 -2.213 -3.360 1.00 0.00 C HETATM 38 C28 UNL 1 15.765 -3.086 -4.485 1.00 0.00 C HETATM 39 N6 UNL 1 16.382 -2.270 -5.440 1.00 0.00 N HETATM 40 C29 UNL 1 16.491 -1.054 -5.001 1.00 0.00 C HETATM 41 N7 UNL 1 15.983 -1.105 -3.766 1.00 0.00 N HETATM 42 N8 UNL 1 15.213 -2.502 -0.069 1.00 0.00 N HETATM 43 C30 UNL 1 15.772 -2.920 1.119 1.00 0.00 C HETATM 44 O6 UNL 1 15.541 -2.943 2.269 1.00 0.00 O HETATM 45 C31 UNL 1 17.211 -3.507 0.672 1.00 0.00 C HETATM 46 N9 UNL 1 18.032 -2.854 1.573 1.00 0.00 N HETATM 47 C32 UNL 1 18.435 -3.261 2.848 1.00 0.00 C HETATM 48 O7 UNL 1 18.122 -4.367 3.272 1.00 0.00 O HETATM 49 C33 UNL 1 19.321 -2.244 3.607 1.00 0.00 C HETATM 50 N10 UNL 1 20.185 -2.812 4.523 1.00 0.00 N HETATM 51 C34 UNL 1 18.261 -1.407 4.375 1.00 0.00 C HETATM 52 C35 UNL 1 17.547 -2.246 5.321 1.00 0.00 C HETATM 53 O8 UNL 1 16.541 -2.903 4.997 1.00 0.00 O HETATM 54 O9 UNL 1 17.971 -2.311 6.656 1.00 0.00 O HETATM 55 C36 UNL 1 17.096 -4.885 0.333 1.00 0.00 C HETATM 56 C37 UNL 1 18.317 -5.408 -0.384 1.00 0.00 C HETATM 57 O10 UNL 1 16.736 -5.706 1.382 1.00 0.00 O HETATM 58 C38 UNL 1 8.130 2.963 2.565 1.00 0.00 C HETATM 59 C39 UNL 1 7.423 2.769 3.961 1.00 0.00 C HETATM 60 C40 UNL 1 9.542 3.522 2.958 1.00 0.00 C HETATM 61 C41 UNL 1 10.196 2.451 3.797 1.00 0.00 C HETATM 62 C42 UNL 1 3.868 1.023 0.962 1.00 0.00 C HETATM 63 S1 UNL 1 3.201 2.223 -0.280 1.00 0.00 S HETATM 64 S2 UNL 1 1.439 2.907 0.562 1.00 0.00 S HETATM 65 C43 UNL 1 0.926 4.523 -0.219 1.00 0.00 C HETATM 66 C44 UNL 1 0.165 5.127 0.881 1.00 0.00 C HETATM 67 C45 UNL 1 -1.003 5.965 0.541 1.00 0.00 C HETATM 68 O11 UNL 1 -1.972 5.374 0.085 1.00 0.00 O HETATM 69 N11 UNL 1 -1.024 7.325 0.840 1.00 0.00 N HETATM 70 C46 UNL 1 -2.359 8.037 0.680 1.00 0.00 C HETATM 71 C47 UNL 1 -2.289 8.667 2.112 1.00 0.00 C HETATM 72 C48 UNL 1 -1.157 9.661 2.279 1.00 0.00 C HETATM 73 C49 UNL 1 -1.690 11.072 2.192 1.00 0.00 C HETATM 74 C50 UNL 1 -0.874 12.214 2.671 1.00 0.00 C HETATM 75 N12 UNL 1 0.350 12.463 2.026 1.00 0.00 N HETATM 76 C51 UNL 1 -2.116 9.156 -0.182 1.00 0.00 C HETATM 77 O12 UNL 1 -2.795 10.196 0.062 1.00 0.00 O HETATM 78 N13 UNL 1 -1.249 9.246 -1.325 1.00 0.00 N HETATM 79 C52 UNL 1 -1.081 10.617 -1.857 1.00 0.00 C HETATM 80 C53 UNL 1 0.357 10.688 -2.267 1.00 0.00 C HETATM 81 O13 UNL 1 0.729 9.732 -3.102 1.00 0.00 O HETATM 82 O14 UNL 1 1.291 11.583 -1.905 1.00 0.00 O HETATM 83 C54 UNL 1 -1.986 11.002 -2.942 1.00 0.00 C HETATM 84 C55 UNL 1 -2.121 12.604 -2.761 1.00 0.00 C HETATM 85 O15 UNL 1 -3.345 10.619 -2.728 1.00 0.00 O HETATM 86 N14 UNL 1 -0.363 3.934 1.696 1.00 0.00 N HETATM 87 C56 UNL 1 -1.645 3.489 1.779 1.00 0.00 C HETATM 88 O16 UNL 1 -2.246 3.779 2.934 1.00 0.00 O HETATM 89 C57 UNL 1 -2.586 2.689 0.929 1.00 0.00 C HETATM 90 C58 UNL 1 -2.037 2.195 -0.360 1.00 0.00 C HETATM 91 S3 UNL 1 -3.003 1.125 -1.296 1.00 0.00 S HETATM 92 S4 UNL 1 -4.487 1.912 -2.581 1.00 0.00 S HETATM 93 C59 UNL 1 -6.031 2.023 -1.646 1.00 0.00 C HETATM 94 C60 UNL 1 -7.337 1.557 -2.266 1.00 0.00 C HETATM 95 N15 UNL 1 -7.008 0.165 -2.613 1.00 0.00 N HETATM 96 C61 UNL 1 -6.225 -0.674 -1.890 1.00 0.00 C HETATM 97 O17 UNL 1 -6.961 -1.443 -1.189 1.00 0.00 O HETATM 98 C62 UNL 1 -4.892 -1.303 -1.420 1.00 0.00 C HETATM 99 C63 UNL 1 -4.959 -2.519 -2.537 1.00 0.00 C HETATM 100 S5 UNL 1 -3.658 -2.409 -3.689 1.00 0.00 S HETATM 101 S6 UNL 1 -3.416 -4.437 -4.336 1.00 0.00 S HETATM 102 C64 UNL 1 -2.575 -5.375 -3.028 1.00 0.00 C HETATM 103 C65 UNL 1 -1.989 -4.764 -1.907 1.00 0.00 C HETATM 104 N16 UNL 1 -1.012 -5.786 -1.314 1.00 0.00 N HETATM 105 C66 UNL 1 0.133 -5.361 -0.704 1.00 0.00 C HETATM 106 O18 UNL 1 0.337 -5.483 0.574 1.00 0.00 O HETATM 107 C67 UNL 1 1.256 -4.667 -1.393 1.00 0.00 C HETATM 108 C68 UNL 1 1.198 -4.780 -2.894 1.00 0.00 C HETATM 109 C69 UNL 1 1.054 -6.240 -3.227 1.00 0.00 C HETATM 110 C70 UNL 1 0.338 -6.554 -4.352 1.00 0.00 C HETATM 111 C71 UNL 1 -0.031 -7.813 -4.577 1.00 0.00 C HETATM 112 C72 UNL 1 0.307 -8.835 -3.704 1.00 0.00 C HETATM 113 C73 UNL 1 1.061 -8.496 -2.560 1.00 0.00 C HETATM 114 C74 UNL 1 1.416 -7.205 -2.358 1.00 0.00 C HETATM 115 N17 UNL 1 1.118 -3.252 -1.003 1.00 0.00 N HETATM 116 C75 UNL 1 2.122 -2.631 -0.265 1.00 0.00 C HETATM 117 O19 UNL 1 1.821 -1.893 0.751 1.00 0.00 O HETATM 118 C76 UNL 1 -2.569 -4.213 -0.652 1.00 0.00 C HETATM 119 O20 UNL 1 -2.438 -3.028 -0.499 1.00 0.00 O HETATM 120 N18 UNL 1 -3.198 -5.072 0.237 1.00 0.00 N HETATM 121 C77 UNL 1 -4.022 -6.250 0.095 1.00 0.00 C HETATM 122 C78 UNL 1 -5.041 -6.389 -0.897 1.00 0.00 C HETATM 123 S7 UNL 1 -6.682 -6.974 -0.289 1.00 0.00 S HETATM 124 S8 UNL 1 -8.261 -6.143 -1.357 1.00 0.00 S HETATM 125 C79 UNL 1 -8.173 -4.300 -1.529 1.00 0.00 C HETATM 126 C80 UNL 1 -8.077 -3.746 -0.141 1.00 0.00 C HETATM 127 N19 UNL 1 -8.737 -4.608 0.857 1.00 0.00 N HETATM 128 C81 UNL 1 -9.848 -5.319 0.609 1.00 0.00 C HETATM 129 O21 UNL 1 -9.966 -6.612 0.666 1.00 0.00 O HETATM 130 C82 UNL 1 -11.197 -4.618 0.209 1.00 0.00 C HETATM 131 C83 UNL 1 -10.748 -3.404 -0.703 1.00 0.00 C HETATM 132 C84 UNL 1 -11.696 -2.429 -1.278 1.00 0.00 C HETATM 133 C85 UNL 1 -12.226 -2.230 -2.546 1.00 0.00 C HETATM 134 C86 UNL 1 -13.294 -1.425 -3.229 1.00 0.00 C HETATM 135 N20 UNL 1 -14.634 -1.552 -3.105 1.00 0.00 N HETATM 136 N21 UNL 1 -11.662 -4.136 1.475 1.00 0.00 N HETATM 137 C87 UNL 1 -12.954 -4.141 1.960 1.00 0.00 C HETATM 138 O22 UNL 1 -13.339 -3.668 3.025 1.00 0.00 O HETATM 139 C88 UNL 1 -14.038 -4.817 1.121 1.00 0.00 C HETATM 140 C89 UNL 1 -13.489 -6.073 0.471 1.00 0.00 C HETATM 141 O23 UNL 1 -14.275 -6.939 -0.217 1.00 0.00 O HETATM 142 N22 UNL 1 -14.426 -3.767 0.213 1.00 0.00 N HETATM 143 C90 UNL 1 -14.159 -2.393 0.071 1.00 0.00 C HETATM 144 O24 UNL 1 -14.497 -2.054 -1.053 1.00 0.00 O HETATM 145 C91 UNL 1 -13.672 -1.163 0.781 1.00 0.00 C HETATM 146 C92 UNL 1 -15.142 -0.547 1.048 1.00 0.00 C HETATM 147 C93 UNL 1 -14.734 0.614 2.007 1.00 0.00 C HETATM 148 C94 UNL 1 -16.151 1.062 2.485 1.00 0.00 C HETATM 149 N23 UNL 1 -16.738 -0.264 2.823 1.00 0.00 N HETATM 150 C95 UNL 1 -16.532 -1.103 3.736 1.00 0.00 C HETATM 151 N24 UNL 1 -16.140 -1.664 4.812 1.00 0.00 N HETATM 152 N25 UNL 1 -17.304 -2.405 3.059 1.00 0.00 N HETATM 153 N26 UNL 1 -13.016 -0.032 0.146 1.00 0.00 N HETATM 154 C96 UNL 1 -11.925 0.737 -0.323 1.00 0.00 C HETATM 155 O25 UNL 1 -12.101 1.377 -1.490 1.00 0.00 O HETATM 156 C97 UNL 1 -10.544 1.190 0.108 1.00 0.00 C HETATM 157 C98 UNL 1 -10.602 1.659 1.501 1.00 0.00 C HETATM 158 C99 UNL 1 -10.486 0.590 2.526 1.00 0.00 C HETATM 159 CA0 UNL 1 -10.129 -0.671 2.406 1.00 0.00 C HETATM 160 N27 UNL 1 -9.789 -1.308 3.515 1.00 0.00 N HETATM 161 CA1 UNL 1 -9.933 -0.354 4.477 1.00 0.00 C HETATM 162 N28 UNL 1 -10.339 0.827 3.920 1.00 0.00 N HETATM 163 N29 UNL 1 -9.712 1.851 -0.834 1.00 0.00 N HETATM 164 CA2 UNL 1 -8.480 1.970 -1.485 1.00 0.00 C HETATM 165 O26 UNL 1 -8.185 3.385 -1.402 1.00 0.00 O HETATM 166 CA3 UNL 1 -8.121 -2.326 0.139 1.00 0.00 C HETATM 167 O27 UNL 1 -8.859 -1.730 -0.875 1.00 0.00 O HETATM 168 N30 UNL 1 -7.749 -1.280 1.019 1.00 0.00 N HETATM 169 CA4 UNL 1 -6.779 -0.703 1.830 1.00 0.00 C HETATM 170 CA5 UNL 1 -6.903 0.309 2.830 1.00 0.00 C HETATM 171 O28 UNL 1 -7.228 -0.096 4.043 1.00 0.00 O HETATM 172 N31 UNL 1 -6.702 1.720 2.847 1.00 0.00 N HETATM 173 CA6 UNL 1 -5.455 2.425 2.629 1.00 0.00 C HETATM 174 CA7 UNL 1 -5.440 3.298 1.462 1.00 0.00 C HETATM 175 CA8 UNL 1 -5.842 4.553 0.986 1.00 0.00 C HETATM 176 S9 UNL 1 -7.483 5.153 1.379 1.00 0.00 S HETATM 177 CA9 UNL 1 -7.258 6.033 3.007 1.00 0.00 C HETATM 178 CB0 UNL 1 -4.170 1.656 2.724 1.00 0.00 C HETATM 179 O29 UNL 1 -4.002 0.994 3.809 1.00 0.00 O HETATM 180 N32 UNL 1 -3.198 1.648 1.688 1.00 0.00 N HETATM 181 CB1 UNL 1 -4.555 -6.399 1.547 1.00 0.00 C HETATM 182 O30 UNL 1 -4.764 -7.521 1.957 1.00 0.00 O HETATM 183 N33 UNL 1 -4.801 -5.144 2.249 1.00 0.00 N HETATM 184 CB2 UNL 1 -5.373 -3.941 1.763 1.00 0.00 C HETATM 185 CB3 UNL 1 -4.581 -2.760 1.057 1.00 0.00 C HETATM 186 O31 UNL 1 -3.668 -2.328 1.573 1.00 0.00 O HETATM 187 N34 UNL 1 -5.343 -2.394 -0.282 1.00 0.00 N HETATM 188 H1 UNL 1 2.803 0.481 -3.931 1.00 0.00 H HETATM 189 H2 UNL 1 4.407 0.677 -3.159 1.00 0.00 H HETATM 190 H3 UNL 1 4.010 -0.816 -4.142 1.00 0.00 H HETATM 191 H4 UNL 1 3.001 -0.307 -1.271 1.00 0.00 H HETATM 192 H5 UNL 1 1.991 -0.990 -2.474 1.00 0.00 H HETATM 193 H6 UNL 1 3.304 -2.810 -2.831 1.00 0.00 H HETATM 194 H7 UNL 1 5.464 -2.617 -3.356 1.00 0.00 H HETATM 195 H8 UNL 1 5.716 -2.816 -1.636 1.00 0.00 H HETATM 196 H9 UNL 1 5.580 -1.129 -2.440 1.00 0.00 H HETATM 197 H10 UNL 1 3.738 -3.860 -0.776 1.00 0.00 H HETATM 198 H11 UNL 1 4.245 -2.881 1.261 1.00 0.00 H HETATM 199 H12 UNL 1 5.031 0.495 -0.738 1.00 0.00 H HETATM 200 H13 UNL 1 6.205 2.044 0.256 1.00 0.00 H HETATM 201 H14 UNL 1 8.665 1.048 3.058 1.00 0.00 H HETATM 202 H15 UNL 1 9.974 0.313 1.449 1.00 0.00 H HETATM 203 H16 UNL 1 10.438 -0.736 -0.267 1.00 0.00 H HETATM 204 H17 UNL 1 8.664 -2.224 -0.426 1.00 0.00 H HETATM 205 H18 UNL 1 7.562 -1.012 -1.031 1.00 0.00 H HETATM 206 H19 UNL 1 7.698 -1.729 -3.149 1.00 0.00 H HETATM 207 H20 UNL 1 9.018 -2.844 -2.765 1.00 0.00 H HETATM 208 H21 UNL 1 10.505 -1.455 -3.629 1.00 0.00 H HETATM 209 H22 UNL 1 9.150 -0.261 -4.036 1.00 0.00 H HETATM 210 H23 UNL 1 11.221 1.527 -0.198 1.00 0.00 H HETATM 211 H24 UNL 1 11.790 3.253 -2.222 1.00 0.00 H HETATM 212 H25 UNL 1 12.509 3.496 -0.641 1.00 0.00 H HETATM 213 H26 UNL 1 14.861 3.735 -0.825 1.00 0.00 H HETATM 214 H27 UNL 1 16.787 2.094 -0.792 1.00 0.00 H HETATM 215 H28 UNL 1 16.651 0.103 -2.085 1.00 0.00 H HETATM 216 H29 UNL 1 14.382 -0.321 -3.396 1.00 0.00 H HETATM 217 H30 UNL 1 12.830 1.175 -3.660 1.00 0.00 H HETATM 218 H31 UNL 1 12.210 -0.427 -2.015 1.00 0.00 H HETATM 219 H32 UNL 1 15.366 -0.969 -1.041 1.00 0.00 H HETATM 220 H33 UNL 1 15.149 -3.632 -1.823 1.00 0.00 H HETATM 221 H34 UNL 1 13.766 -3.036 -2.682 1.00 0.00 H HETATM 222 H35 UNL 1 15.566 -4.076 -4.524 1.00 0.00 H HETATM 223 H36 UNL 1 16.581 -2.532 -6.441 1.00 0.00 H HETATM 224 H37 UNL 1 16.852 -0.107 -5.468 1.00 0.00 H HETATM 225 H38 UNL 1 14.108 -2.069 0.843 1.00 0.00 H HETATM 226 H39 UNL 1 17.266 -2.945 -0.338 1.00 0.00 H HETATM 227 H40 UNL 1 18.447 -1.886 1.223 1.00 0.00 H HETATM 228 H41 UNL 1 19.749 -1.518 2.895 1.00 0.00 H HETATM 229 H42 UNL 1 21.200 -2.638 4.277 1.00 0.00 H HETATM 230 H43 UNL 1 20.054 -3.803 4.724 1.00 0.00 H HETATM 231 H44 UNL 1 18.794 -0.584 4.838 1.00 0.00 H HETATM 232 H45 UNL 1 17.556 -1.063 3.563 1.00 0.00 H HETATM 233 H46 UNL 1 18.379 -3.239 6.878 1.00 0.00 H HETATM 234 H47 UNL 1 16.235 -4.985 -0.461 1.00 0.00 H HETATM 235 H48 UNL 1 18.558 -6.440 -0.120 1.00 0.00 H HETATM 236 H49 UNL 1 18.125 -5.391 -1.527 1.00 0.00 H HETATM 237 H50 UNL 1 19.214 -4.740 -0.321 1.00 0.00 H HETATM 238 H51 UNL 1 15.708 -5.889 1.247 1.00 0.00 H HETATM 239 H52 UNL 1 7.597 3.758 2.102 1.00 0.00 H HETATM 240 H53 UNL 1 7.769 1.877 4.448 1.00 0.00 H HETATM 241 H54 UNL 1 6.329 2.704 3.730 1.00 0.00 H HETATM 242 H55 UNL 1 7.613 3.664 4.522 1.00 0.00 H HETATM 243 H56 UNL 1 9.343 4.427 3.607 1.00 0.00 H HETATM 244 H57 UNL 1 10.026 3.784 2.050 1.00 0.00 H HETATM 245 H58 UNL 1 10.978 2.941 4.439 1.00 0.00 H HETATM 246 H59 UNL 1 9.595 1.836 4.421 1.00 0.00 H HETATM 247 H60 UNL 1 10.813 1.842 3.063 1.00 0.00 H HETATM 248 H61 UNL 1 3.077 0.376 1.347 1.00 0.00 H HETATM 249 H62 UNL 1 4.133 1.719 1.833 1.00 0.00 H HETATM 250 H63 UNL 1 1.908 4.968 -0.485 1.00 0.00 H HETATM 251 H64 UNL 1 0.431 4.273 -1.202 1.00 0.00 H HETATM 252 H65 UNL 1 0.872 5.691 1.542 1.00 0.00 H HETATM 253 H66 UNL 1 -0.238 7.810 1.143 1.00 0.00 H HETATM 254 H67 UNL 1 -3.211 7.436 0.557 1.00 0.00 H HETATM 255 H68 UNL 1 -3.203 8.922 2.573 1.00 0.00 H HETATM 256 H69 UNL 1 -1.839 7.770 2.758 1.00 0.00 H HETATM 257 H70 UNL 1 -0.452 9.535 3.068 1.00 0.00 H HETATM 258 H71 UNL 1 -0.496 9.566 1.324 1.00 0.00 H HETATM 259 H72 UNL 1 -2.700 11.064 2.579 1.00 0.00 H HETATM 260 H73 UNL 1 -1.745 11.378 1.064 1.00 0.00 H HETATM 261 H74 UNL 1 -1.597 13.120 2.569 1.00 0.00 H HETATM 262 H75 UNL 1 -0.764 12.051 3.794 1.00 0.00 H HETATM 263 H76 UNL 1 0.600 13.483 2.279 1.00 0.00 H HETATM 264 H77 UNL 1 0.252 12.460 0.978 1.00 0.00 H HETATM 265 H78 UNL 1 -0.725 8.518 -1.769 1.00 0.00 H HETATM 266 H79 UNL 1 -1.182 11.359 -1.045 1.00 0.00 H HETATM 267 H80 UNL 1 1.777 11.308 -0.970 1.00 0.00 H HETATM 268 H81 UNL 1 -1.743 10.886 -3.964 1.00 0.00 H HETATM 269 H82 UNL 1 -2.206 12.722 -1.633 1.00 0.00 H HETATM 270 H83 UNL 1 -1.234 13.060 -3.103 1.00 0.00 H HETATM 271 H84 UNL 1 -3.037 12.929 -3.230 1.00 0.00 H HETATM 272 H85 UNL 1 -3.837 11.375 -2.378 1.00 0.00 H HETATM 273 H86 UNL 1 0.429 3.553 2.230 1.00 0.00 H HETATM 274 H87 UNL 1 -3.309 3.518 0.622 1.00 0.00 H HETATM 275 H88 UNL 1 -1.058 1.639 -0.071 1.00 0.00 H HETATM 276 H89 UNL 1 -1.697 3.057 -1.048 1.00 0.00 H HETATM 277 H90 UNL 1 -6.094 2.974 -1.234 1.00 0.00 H HETATM 278 H91 UNL 1 -5.852 1.233 -0.766 1.00 0.00 H HETATM 279 H92 UNL 1 -7.406 2.015 -3.297 1.00 0.00 H HETATM 280 H93 UNL 1 -7.472 -0.211 -3.519 1.00 0.00 H HETATM 281 H94 UNL 1 -4.014 -0.997 -1.465 1.00 0.00 H HETATM 282 H95 UNL 1 -4.968 -3.450 -2.007 1.00 0.00 H HETATM 283 H96 UNL 1 -5.980 -2.355 -3.067 1.00 0.00 H HETATM 284 H97 UNL 1 -2.944 -6.385 -2.927 1.00 0.00 H HETATM 285 H98 UNL 1 -1.592 -5.600 -3.676 1.00 0.00 H HETATM 286 H99 UNL 1 -1.254 -3.961 -2.283 1.00 0.00 H HETATM 287 HA0 UNL 1 -1.318 -6.754 -1.406 1.00 0.00 H HETATM 288 HA1 UNL 1 2.228 -5.074 -1.044 1.00 0.00 H HETATM 289 HA2 UNL 1 2.226 -4.579 -3.273 1.00 0.00 H HETATM 290 HA3 UNL 1 0.553 -4.113 -3.430 1.00 0.00 H HETATM 291 HA4 UNL 1 0.061 -5.737 -5.050 1.00 0.00 H HETATM 292 HA5 UNL 1 -0.623 -8.047 -5.492 1.00 0.00 H HETATM 293 HA6 UNL 1 0.025 -9.846 -3.885 1.00 0.00 H HETATM 294 HA7 UNL 1 1.311 -9.322 -1.902 1.00 0.00 H HETATM 295 HA8 UNL 1 1.983 -6.997 -1.441 1.00 0.00 H HETATM 296 HA9 UNL 1 0.268 -2.748 -1.268 1.00 0.00 H HETATM 297 HB0 UNL 1 -3.035 -4.882 1.346 1.00 0.00 H HETATM 298 HB1 UNL 1 -3.227 -7.071 -0.052 1.00 0.00 H HETATM 299 HB2 UNL 1 -4.742 -7.288 -1.603 1.00 0.00 H HETATM 300 HB3 UNL 1 -5.209 -5.576 -1.608 1.00 0.00 H HETATM 301 HB4 UNL 1 -7.213 -4.094 -2.125 1.00 0.00 H HETATM 302 HB5 UNL 1 -8.902 -4.079 -2.261 1.00 0.00 H HETATM 303 HB6 UNL 1 -6.956 -4.058 -0.037 1.00 0.00 H HETATM 304 HB7 UNL 1 -8.243 -4.560 1.820 1.00 0.00 H HETATM 305 HB8 UNL 1 -11.600 -5.272 -0.437 1.00 0.00 H HETATM 306 HB9 UNL 1 -10.421 -3.935 -1.584 1.00 0.00 H HETATM 307 HC0 UNL 1 -10.233 -2.860 0.059 1.00 0.00 H HETATM 308 HC1 UNL 1 -12.250 -2.158 -0.307 1.00 0.00 H HETATM 309 HC2 UNL 1 -11.025 -1.386 -1.193 1.00 0.00 H HETATM 310 HC3 UNL 1 -11.983 -3.088 -3.278 1.00 0.00 H HETATM 311 HC4 UNL 1 -11.337 -1.462 -3.075 1.00 0.00 H HETATM 312 HC5 UNL 1 -13.126 -0.271 -3.007 1.00 0.00 H HETATM 313 HC6 UNL 1 -13.102 -1.496 -4.376 1.00 0.00 H HETATM 314 HC7 UNL 1 -15.265 -0.939 -2.562 1.00 0.00 H HETATM 315 HC8 UNL 1 -15.195 -2.325 -3.427 1.00 0.00 H HETATM 316 HC9 UNL 1 -10.851 -3.724 2.119 1.00 0.00 H HETATM 317 HD0 UNL 1 -14.897 -5.147 1.726 1.00 0.00 H HETATM 318 HD1 UNL 1 -12.706 -6.566 1.035 1.00 0.00 H HETATM 319 HD2 UNL 1 -12.999 -5.595 -0.526 1.00 0.00 H HETATM 320 HD3 UNL 1 -14.607 -6.637 -1.116 1.00 0.00 H HETATM 321 HD4 UNL 1 -15.050 -4.255 -0.598 1.00 0.00 H HETATM 322 HD5 UNL 1 -13.283 -1.355 1.729 1.00 0.00 H HETATM 323 HD6 UNL 1 -15.521 -0.086 0.153 1.00 0.00 H HETATM 324 HD7 UNL 1 -15.716 -1.301 1.526 1.00 0.00 H HETATM 325 HD8 UNL 1 -14.102 0.228 2.743 1.00 0.00 H HETATM 326 HD9 UNL 1 -14.308 1.408 1.456 1.00 0.00 H HETATM 327 HE0 UNL 1 -16.661 1.574 1.720 1.00 0.00 H HETATM 328 HE1 UNL 1 -15.947 1.661 3.407 1.00 0.00 H HETATM 329 HE2 UNL 1 -17.414 -0.452 1.950 1.00 0.00 H HETATM 330 HE3 UNL 1 -16.511 -2.816 4.879 1.00 0.00 H HETATM 331 HE4 UNL 1 -16.611 -3.022 2.717 1.00 0.00 H HETATM 332 HE5 UNL 1 -18.271 -2.191 3.129 1.00 0.00 H HETATM 333 HE6 UNL 1 -13.923 0.654 -0.188 1.00 0.00 H HETATM 334 HE7 UNL 1 -10.097 0.093 0.199 1.00 0.00 H HETATM 335 HE8 UNL 1 -11.797 1.967 1.671 1.00 0.00 H HETATM 336 HE9 UNL 1 -10.176 2.551 1.873 1.00 0.00 H HETATM 337 HF0 UNL 1 -10.280 -1.319 1.477 1.00 0.00 H HETATM 338 HF1 UNL 1 -9.368 -2.249 3.699 1.00 0.00 H HETATM 339 HF2 UNL 1 -9.724 -0.524 5.550 1.00 0.00 H HETATM 340 HF3 UNL 1 -10.406 2.651 -1.289 1.00 0.00 H HETATM 341 HF4 UNL 1 -8.475 -0.410 0.892 1.00 0.00 H HETATM 342 HF5 UNL 1 -6.049 -0.127 1.038 1.00 0.00 H HETATM 343 HF6 UNL 1 -6.018 -1.402 2.238 1.00 0.00 H HETATM 344 HF7 UNL 1 -7.525 2.361 3.000 1.00 0.00 H HETATM 345 HF8 UNL 1 -5.375 3.107 3.559 1.00 0.00 H HETATM 346 HF9 UNL 1 -4.813 2.690 0.650 1.00 0.00 H HETATM 347 HG0 UNL 1 -6.498 2.681 0.933 1.00 0.00 H HETATM 348 HG1 UNL 1 -5.793 4.565 -0.162 1.00 0.00 H HETATM 349 HG2 UNL 1 -5.071 5.415 1.254 1.00 0.00 H HETATM 350 HG3 UNL 1 -6.110 6.037 3.139 1.00 0.00 H HETATM 351 HG4 UNL 1 -7.675 5.531 3.826 1.00 0.00 H HETATM 352 HG5 UNL 1 -7.576 7.054 2.814 1.00 0.00 H HETATM 353 HG6 UNL 1 -2.885 0.660 1.446 1.00 0.00 H HETATM 354 HG7 UNL 1 -4.564 -5.215 3.277 1.00 0.00 H HETATM 355 HG8 UNL 1 -6.034 -3.467 2.475 1.00 0.00 H HETATM 356 HG9 UNL 1 -6.008 -4.326 0.921 1.00 0.00 H HETATM 357 HH0 UNL 1 -4.482 -1.265 0.248 1.00 0.00 H CONECT 1 2 188 189 190 CONECT 2 3 191 192 CONECT 3 4 5 193 CONECT 4 194 195 196 CONECT 5 6 116 197 CONECT 6 7 198 CONECT 7 8 8 9 CONECT 9 10 62 199 CONECT 10 11 200 CONECT 11 12 12 13 CONECT 13 14 58 201 CONECT 14 15 202 CONECT 15 16 16 17 CONECT 17 18 21 203 CONECT 18 19 204 205 CONECT 19 20 206 207 CONECT 20 21 208 209 CONECT 21 22 CONECT 22 23 23 24 CONECT 24 25 32 210 CONECT 25 26 211 212 CONECT 26 27 27 31 CONECT 27 28 213 CONECT 28 29 29 214 CONECT 29 30 215 CONECT 30 31 31 216 CONECT 31 217 CONECT 32 33 218 CONECT 33 34 34 35 CONECT 35 36 42 219 CONECT 36 37 220 221 CONECT 37 38 38 41 CONECT 38 39 222 CONECT 39 40 223 CONECT 40 41 41 224 CONECT 42 43 225 CONECT 43 44 44 45 CONECT 45 46 55 226 CONECT 46 47 227 CONECT 47 48 48 49 CONECT 49 50 51 228 CONECT 50 229 230 CONECT 51 52 231 232 CONECT 52 53 53 54 CONECT 54 233 CONECT 55 56 57 234 CONECT 56 235 236 237 CONECT 57 238 CONECT 58 59 60 239 CONECT 59 240 241 242 CONECT 60 61 243 244 CONECT 61 245 246 247 CONECT 62 63 248 249 CONECT 63 64 CONECT 64 65 CONECT 65 66 250 251 CONECT 66 67 86 252 CONECT 67 68 68 69 CONECT 69 70 253 CONECT 70 71 76 254 CONECT 71 72 255 256 CONECT 72 73 257 258 CONECT 73 74 259 260 CONECT 74 75 261 262 CONECT 75 263 264 CONECT 76 77 77 78 CONECT 78 79 265 CONECT 79 80 83 266 CONECT 80 81 81 82 CONECT 82 267 CONECT 83 84 85 268 CONECT 84 269 270 271 CONECT 85 272 CONECT 86 87 273 CONECT 87 88 88 89 CONECT 89 90 180 274 CONECT 90 91 275 276 CONECT 91 92 CONECT 92 93 CONECT 93 94 277 278 CONECT 94 95 164 279 CONECT 95 96 280 CONECT 96 97 97 98 CONECT 98 99 187 281 CONECT 99 100 282 283 CONECT 100 101 CONECT 101 102 CONECT 102 103 284 285 CONECT 103 104 118 286 CONECT 104 105 287 CONECT 105 106 106 107 CONECT 107 108 115 288 CONECT 108 109 289 290 CONECT 109 110 110 114 CONECT 110 111 291 CONECT 111 112 112 292 CONECT 112 113 293 CONECT 113 114 114 294 CONECT 114 295 CONECT 115 116 296 CONECT 116 117 117 CONECT 118 119 119 120 CONECT 120 121 297 CONECT 121 122 181 298 CONECT 122 123 299 300 CONECT 123 124 CONECT 124 125 CONECT 125 126 301 302 CONECT 126 127 166 303 CONECT 127 128 304 CONECT 128 129 129 130 CONECT 130 131 136 305 CONECT 131 132 306 307 CONECT 132 133 308 309 CONECT 133 134 310 311 CONECT 134 135 312 313 CONECT 135 314 315 CONECT 136 137 316 CONECT 137 138 138 139 CONECT 139 140 142 317 CONECT 140 141 318 319 CONECT 141 320 CONECT 142 143 321 CONECT 143 144 144 145 CONECT 145 146 153 322 CONECT 146 147 323 324 CONECT 147 148 325 326 CONECT 148 149 327 328 CONECT 149 150 329 CONECT 150 151 151 152 CONECT 151 330 CONECT 152 331 332 CONECT 153 154 333 CONECT 154 155 155 156 CONECT 156 157 163 334 CONECT 157 158 335 336 CONECT 158 159 159 162 CONECT 159 160 337 CONECT 160 161 338 CONECT 161 162 162 339 CONECT 163 164 340 CONECT 164 165 165 CONECT 166 167 167 168 CONECT 168 169 341 CONECT 169 170 342 343 CONECT 170 171 171 172 CONECT 172 173 344 CONECT 173 174 178 345 CONECT 174 175 346 347 CONECT 175 176 348 349 CONECT 176 177 CONECT 177 350 351 352 CONECT 178 179 179 180 CONECT 180 353 CONECT 181 182 182 183 CONECT 183 184 354 CONECT 184 185 355 356 CONECT 185 186 186 187 CONECT 187 357 END SMILES for HMDB0259694 (Hepcidin)CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC=N1)NC(=O)C(NC(=O)C(N)CC(O)=O)C(C)O)C(=O)NC1CSSCC(NC(=O)C2CSSCC3NC(=O)C4CSSCC(NC(=O)C(CC5=CC=CC=C5)NC(=O)C(NC1=O)C(C)CC)C(=O)NC(CSSCC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CNC=N1)NC3=O)C(=O)NCC(=O)NC(CCSC)C(=O)N2)C(=O)NCC(=O)N4)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(O)=O INCHI for HMDB0259694 (Hepcidin)InChI=1S/C113H170N34O31S9/c1-8-56(3)86-108(173)132-69(36-60-22-12-10-13-23-60)97(162)139-80-52-183-182-48-76-101(166)140-78-50-185-186-51-79(138-95(160)68(30-35-179-7)126-83(151)43-122-91(156)74(46-180-181-47-75(137-104(80)169)92(157)123-44-84(152)127-76)136-94(159)65(26-16-18-31-114)129-100(165)73(45-148)135-93(158)67(28-20-33-121-113(117)118)128-98(163)70(131-103(78)168)38-62-41-119-54-124-62)105(170)141-77(102(167)130-66(27-17-19-32-115)96(161)146-89(59(6)150)112(177)178)49-184-187-53-81(106(171)143-86)142-109(174)87(57(4)9-2)144-107(172)82-29-21-34-147(82)111(176)72(37-61-24-14-11-15-25-61)134-99(164)71(39-63-42-120-55-125-63)133-110(175)88(58(5)149)145-90(155)64(116)40-85(153)154/h10-15,22-25,41-42,54-59,64-82,86-89,148-150H,8-9,16-21,26-40,43-53,114-116H2,1-7H3,(H,119,124)(H,120,125)(H,122,156)(H,123,157)(H,126,151)(H,127,152)(H,128,163)(H,129,165)(H,130,167)(H,131,168)(H,132,173)(H,133,175)(H,134,164)(H,135,158)(H,136,159)(H,137,169)(H,138,160)(H,139,162)(H,140,166)(H,141,170)(H,142,174)(H,143,171)(H,144,172)(H,145,155)(H,146,161)(H,153,154)(H,177,178)(H4,117,118,121) 3D Structure for HMDB0259694 (Hepcidin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C113H170N34O31S9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2789.35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2787.025765396 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-amino-3-{[1-({1-[(1-{2-[(1-{[27-({5-amino-1-[(1-carboxy-2-hydroxypropyl)carbamoyl]pentyl}carbamoyl)-42-(4-aminobutyl)-16-benzyl-19-(butan-2-yl)-48-(3-carbamimidamidopropyl)-45-(hydroxymethyl)-51-[(1H-imidazol-4-yl)methyl]-33-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53-hexadecaoxo-24,25,55,56,59,60,63,64-octathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52-hexadecaazatetracyclo[28.23.4.4^{4,13}.4^{10,39}]pentahexacontan-22-yl]carbamoyl}-2-methylbutyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-amino-3-{[1-({1-[(1-{2-[(1-{[27-({5-amino-1-[(1-carboxy-2-hydroxypropyl)carbamoyl]pentyl}carbamoyl)-42-(4-aminobutyl)-16-benzyl-48-(3-carbamimidamidopropyl)-45-(hydroxymethyl)-51-(1H-imidazol-4-ylmethyl)-33-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53-hexadecaoxo-19-(sec-butyl)-24,25,55,56,59,60,63,64-octathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52-hexadecaazatetracyclo[28.23.4.4^{4,13}.4^{10,39}]pentahexacontan-22-yl]carbamoyl}-2-methylbutyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC=N1)NC(=O)C(NC(=O)C(N)CC(O)=O)C(C)O)C(=O)NC1CSSCC(NC(=O)C2CSSCC3NC(=O)C4CSSCC(NC(=O)C(CC5=CC=CC=C5)NC(=O)C(NC1=O)C(C)CC)C(=O)NC(CSSCC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CNC=N1)NC3=O)C(=O)NCC(=O)NC(CCSC)C(=O)N2)C(=O)NCC(=O)N4)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C113H170N34O31S9/c1-8-56(3)86-108(173)132-69(36-60-22-12-10-13-23-60)97(162)139-80-52-183-182-48-76-101(166)140-78-50-185-186-51-79(138-95(160)68(30-35-179-7)126-83(151)43-122-91(156)74(46-180-181-47-75(137-104(80)169)92(157)123-44-84(152)127-76)136-94(159)65(26-16-18-31-114)129-100(165)73(45-148)135-93(158)67(28-20-33-121-113(117)118)128-98(163)70(131-103(78)168)38-62-41-119-54-124-62)105(170)141-77(102(167)130-66(27-17-19-32-115)96(161)146-89(59(6)150)112(177)178)49-184-187-53-81(106(171)143-86)142-109(174)87(57(4)9-2)144-107(172)82-29-21-34-147(82)111(176)72(37-61-24-14-11-15-25-61)134-99(164)71(39-63-42-120-55-125-63)133-110(175)88(58(5)149)145-90(155)64(116)40-85(153)154/h10-15,22-25,41-42,54-59,64-82,86-89,148-150H,8-9,16-21,26-40,43-53,114-116H2,1-7H3,(H,119,124)(H,120,125)(H,122,156)(H,123,157)(H,126,151)(H,127,152)(H,128,163)(H,129,165)(H,130,167)(H,131,168)(H,132,173)(H,133,175)(H,134,164)(H,135,158)(H,136,159)(H,137,169)(H,138,160)(H,139,162)(H,140,166)(H,141,170)(H,142,174)(H,143,171)(H,144,172)(H,145,155)(H,146,161)(H,153,154)(H,177,178)(H4,117,118,121) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XJOTXKZIRSHZQV-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139033195 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Enzymes
- General function:
- Involved in cytokine activity
- Specific function:
- Cytokine with a wide variety of biological functions. It is a potent inducer of the acute phase response. Plays an essential role in the final differentiation of B-cells into Ig- secreting cells Involved in lymphocyte and monocyte differentiation. It induces myeloma and plasmacytoma growth and induces nerve cells differentiation Acts on B-cells, T-cells, hepatocytes, hematopoeitic progenitor cells and cells of the CNS. Also acts as a myokine. It is discharged into the bloodstream after muscle contraction and acts to increase the breakdown of fats and to improve insulin resistance
- Gene Name:
- IL6
- Uniprot ID:
- P05231
- Molecular weight:
- 23718.0
- General function:
- Not Available
- Specific function:
- Member of the repulsive guidance molecule (RGM) family. Involved in iron metabolism. Acts as a bone morphogenetic protein (BMP) coreceptor. Enhancement of BMP signaling regulates hepcidin (HAMP) expression and iron metabolism. May cooperate with hepcidin to restrict iron absorption in the gut. Could represent the cellular receptor for hepcidin
- Gene Name:
- HFE2
- Uniprot ID:
- Q6ZVN8
- Molecular weight:
- 45079.7
- General function:
- Not Available
- Specific function:
- Acts as a bone morphogenetic protein (BMP) coreceptor. Through enhancement of BMP signaling regulates hepcidin (HAMP) expression and regulates iron homeostasis.
- Gene Name:
- HJV
- Uniprot ID:
- Q8N7M5
- Molecular weight:
- 45220.755
- General function:
- Not Available
- Specific function:
- Iron-regulatory hormone that acts as an erythroid regulator after hemorrhage: produced by erythroblasts following blood loss and mediates suppression of hepcidin (HAMP) expression in the liver, thereby promoting increased iron absorption and mobilization from stores. Promotes lipid uptake into adipocytes and hepatocytes via transcriptional up-regulation of genes involved in fatty acid uptake.
- Gene Name:
- ERFE
- Uniprot ID:
- Q4G0M1
- Molecular weight:
- 37278.415
- General function:
- Not Available
- Specific function:
- Cytokine with a wide variety of biological functions in immunity, tissue regeneration, and metabolism (Probable). Binds to IL6R, then the complex associates to the signaling subunit IL6ST/gp130 to trigger the intracellular IL6-signaling pathway (PubMed:8910279). The interaction with the membrane-bound IL6R and IL6ST stimulates 'classic signaling', whereas the binding of IL6 and soluble IL6R to IL6ST stimulates 'trans-signaling'. Alternatively, 'cluster signaling' occurs when membrane-bound IL6:IL6R complexes on transmitter cells activate IL6ST receptors on neighboring receiver cells (PubMed:27893700).IL6 is a potent inducer of the acute phase response. Rapid production of IL6 contributes to host defense during infection and tissue injury, but excessive IL6 synthesis is involved in disease pathology. In the innate immune response, is synthesized by myeloid cells, such as macrophages and dendritic cells, upon recognition of pathogens through toll-like receptors (TLRs) at the site of infection or tissue injury. In the adaptive immune response, is required for the differentiation of B-cells into immunoglolin-secreting cells (Probable). Plays a major role in the differentiation of CD4(+) T cell subsets. Essential factor for the development of T follicular helper (Tfh) cells that are required for the induction of germinal-center formation. Together with IL21, controls the early generation of Tfh cells and are critical for an effective antibody response to acute viral infection (PubMed:23045607). Required to drive naive CD4(+) T cells to the Th17 lineage, through 'cluster signaling' by dendritic cells (PubMed:16990136, PubMed:27893700). Also required for proliferation of myeloma cells and the survival of plasmablast cells (Probable).Acts as an essential factor in bone homeostasis and on vessels directly or indirectly by induction of VEGF, resulting in increased angiogenesis activity and vascular permeability. Induces, through 'trans-signaling' and synergistically with IL1B and TNF, the production of VEGF (PubMed:17075861). Involved in metabolic controls, is discharged into the bloodstream after muscle contraction increasing lipolysis and improving insulin resistance (PubMed:11786910). 'Trans-signaling' in central nervous system regulates energy and glucose homeostasis (PubMed:28402851). Mediates, through GLP-1, crosstalk between insulin-sensitive tissues, intestinal L cells and pancreatic islets to adapt to changes in insulin demand (PubMed:11113088). Also acts as a myokine (By similarity). Plays a protective role during liver injury, being required for maintenance of tissue regeneration (PubMed:11113088, PubMed:8910279). Also has a pivotal role in iron metabolism by regulating HAMP/hepcidin expression upon inflammation or bacterial infection (PubMed:15124018). Through activation of IL6ST-YAP-NOTCH pathway, induces inflammation-induced epithelial regeneration (By similarity).
- Gene Name:
- IL6
- Uniprot ID:
- P08505
- Molecular weight:
- 24383.76
- General function:
- Not Available
- Specific function:
- Multifunctional transcription factor in endoplasmic reticulum (ER) stress response (PubMed:15322075, PubMed:15775988, PubMed:19672300). Plays an essential role in the response to a wide variety of cell stresses and induces cell cycle arrest and apoptosis in response to ER stress (PubMed:15322075, PubMed:15775988). Plays a dual role both as an inhibitor of CCAAT/enhancer-binding protein (C/EBP) function and as an activator of other genes (By similarity). Acts as a dominant-negative regulator of C/EBP-induced transcription: dimerizes with members of the C/EBP family, impairs their association with C/EBP binding sites in the promoter regions, and inhibits the expression of C/EBP regulated genes (By similarity). Positively regulates the transcription of TRIB3, IL6, IL8, IL23, TNFRSF10B/DR5, PPP1R15A/GADD34, BBC3/PUMA, BCL2L11/BIM and ERO1L (PubMed:15775988, PubMed:17709599, PubMed:22761832, PubMed:20876114). Negatively regulates; expression of BCL2 and MYOD1, ATF4-dependent transcriptional activation of asparagine synthetase (ASNS), CEBPA-dependent transcriptional activation of hepcidin (HAMP) and CEBPB-mediated expression of peroxisome proliferator-activated receptor gamma (PPARG) (PubMed:18940792, PubMed:19672300, PubMed:20829347). Together with ATF4, mediates ER-mediated cell death by promoting expression of genes involved in cellular amino acid metabolic processes, mRNA translation and the unfolded protein response (UPR) in response to ER stress (By similarity). Inhibits the canonical Wnt signaling pathway by binding to TCF7L2/TCF4, impairing its DNA-binding properties and repressing its transcriptional activity (PubMed:16434966). Plays a regulatory role in the inflammatory response through the induction of caspase-11 (CASP4/CASP11) which induces the activation of caspase-1 (CASP1) and both these caspases increase the activation of pro-IL1B to mature IL1B which is involved in the inflammatory response (By similarity). Acts as a major regulator of postnatal neovascularization through regulation of endothelial nitric oxide synthase (NOS3)-related signaling (By similarity).
- Gene Name:
- DDIT3
- Uniprot ID:
- P35638
- Molecular weight:
- 19174.65
- General function:
- Not Available
- Specific function:
- Cytokine with a wide variety of biological functions in immunity, tissue regeneration, and metabolism. Binds to IL6R, then the complex associates to the signaling subunit IL6ST/gp130 to trigger the intracellular IL6-signaling pathway. The interaction with the membrane-bound IL6R and IL6ST stimulates 'classic signaling', whereas the binding of IL6 and soluble IL6R to IL6ST stimulates 'trans-signaling'. Alternatively, 'cluster signaling' occurs when membrane-bound IL6:IL6R complexes on transmitter cells activate IL6ST receptors on neighboring receiver cells.IL6 is a potent inducer of the acute phase response. Rapid production of IL6 contributes to host defense during infection and tissue injury, but excessive IL6 synthesis is involved in disease pathology. In the innate immune response, is synthesized by myeloid cells, such as macrophages and dendritic cells, upon recognition of pathogens through toll-like receptors (TLRs) at the site of infection or tissue injury (By similarity). In the adaptive immune response, is required for the differentiation of B cells into immunoglobulin-secreting cells. Plays a major role in the differentiation of CD4(+) T cell subsets. Essential factor for the development of T follicular helper (Tfh) cells that are required for the induction of germinal-center formation. Required to drive naive CD4(+) T cells to the Th17 lineage. Also required for proliferation of myeloma cells and the survival of plasmablast cells (By similarity).Acts as an essential factor in bone homeostasis and on vessels directly or indirectly by induction of VEGF, resulting in increased angiogenesis activity and vascular permeability. Induces, through 'trans-signaling' and synergistically with IL1B and TNF, the production of VEGF. Involved in metabolic controls, is discharged into the bloodstream after muscle contraction increasing lipolysis and improving insulin resistance (By similarity). 'Trans-signaling' in central nervous system also regulates energy and glucose homeostasis. Mediates, through GLP-1, crosstalk between insulin-sensitive tissues, intestinal L cells and pancreatic islets to adapt to changes in insulin demand (By similarity). Also acts as a myokine (By similarity). Plays a protective role during liver injury, being required for maintenance of tissue regeneration (By similarity). Also has a pivotal role in iron metabolism by regulating HAMP/hepcidin expression upon inflammation or bacterial infection (By similarity). Through activation of IL6ST-YAP-NOTCH pathway, induces inflammation-induced epithelial regeneration (By similarity).
- Gene Name:
- IL6
- Uniprot ID:
- P46650
- Molecular weight:
- 23667.895
- General function:
- Not Available
- Specific function:
- Cytokine with a wide variety of biological functions in immunity, tissue regeneration, and metabolism. Binds to IL6R, then the complex associates to the signaling subunit IL6ST/gp130 to trigger the intracellular IL6-signaling pathway. The interaction with the membrane-bound IL6R and IL6ST stimulates 'classic signaling', whereas the binding of IL6 and soluble IL6R to IL6ST stimulates 'trans-signaling'. Alternatively, 'cluster signaling' occurs when membrane-bound IL6:IL6R complexes on transmitter cells activate IL6ST receptors on neighboring receiver cells.IL6 is a potent inducer of the acute phase response. Rapid production of IL6 contributes to host defense during infection and tissue injury, but excessive IL6 synthesis is involved in disease pathology. In the innate immune response, is synthesized by myeloid cells, such as macrophages and dendritic cells, upon recognition of pathogens through toll-like receptors (TLRs) at the site of infection or tissue injury (By similarity). In the adaptive immune response, is required for the differentiation of B cells into immunoglobulin-secreting cells. Plays a major role in the differentiation of CD4(+) T cell subsets. Essential factor for the development of T follicular helper (Tfh) cells that are required for the induction of germinal-center formation. Required to drive naive CD4(+) T cells to the Th17 lineage. Also required for proliferation of myeloma cells and the survival of plasmablast cells (By similarity).Acts as an essential factor in bone homeostasis and on vessels directly or indirectly by induction of VEGF, resulting in increased angiogenesis activity and vascular permeability. Induces, through 'trans-signaling' and synergistically with IL1B and TNF, the production of VEGF. Involved in metabolic controls, is discharged into the bloodstream after muscle contraction increasing lipolysis and improving insulin resistance (By similarity). 'Trans-signaling' in central nervous system also regulates energy and glucose homeostasis. Mediates, through GLP-1, crosstalk between insulin-sensitive tissues, intestinal L cells and pancreatic islets to adapt to changes in insulin demand (By similarity). Also acts as a myokine (By similarity). Plays a protective role during liver injury, being required for maintenance of tissue regeneration (By similarity). Also has a pivotal role in iron metabolism by regulating HAMP/hepcidin expression upon inflammation or bacterial infection (By similarity). Through activation of IL6ST-YAP-NOTCH pathway, induces inflammation-induced epithelial regeneration (By similarity).
- Gene Name:
- IL6
- Uniprot ID:
- P51494
- Molecular weight:
- 23727.965