Showing metabocard for Degarelix (HMDB0015645)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-06 15:16:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0015645 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Degarelix | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Degarelix is used for the treatment of advanced prostate cancer. Degarelix is a synthetic peptide derivative drug which binds to gonadotropin-releasing hormone(GnRH) receptors in the pituitary gland and blocks their interaction with GnRH. This antagonism reduces luteinising hormone (LH), follicle-stimulating hormone (FSH) and in turn, testosterone suppression. Reduction in testosterone is important in treating men with advanced prostate cancer. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0015645 (Degarelix)
44151801
Mrv0541 02241212462D
117124 0 0 1 0 999 V2000
1.6500 3.5330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.2239 -3.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1064 -5.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5094 -1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8072 -7.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3674 -0.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6529 2.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 3.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 1.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 3.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5108 -1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 6.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7963 3.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2253 7.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 7.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6542 4.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0015645 (Degarelix)HMDB0015645
RDKit 3D
Degarelix
220227 0 0 0 0 0 0 0 0999 V2000
7.6397 5.2969 -4.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 3.8437 -5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 3.4492 -5.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.9394 1.4706 -4.7194 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4220 1.9917 -5.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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116220 1 0
M END
3D SDF for HMDB0015645 (Degarelix)
44151801
Mrv0541 02241212462D
117124 0 0 1 0 999 V2000
1.6500 3.5330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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12.3674 -0.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.7949 3.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6515 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 3.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5108 -1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.6542 4.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.2253 -0.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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7.3659 -2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9383 -1.0046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2239 -1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7633 -6.6237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6529 -1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 -2.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0654 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.3674 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0818 1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9383 2.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2239 3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0818 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7963 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9383 3.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7963 -0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5108 1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5108 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 2.2954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6529 3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9383 4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 2.7080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3674 3.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6529 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 2.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3674 4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.2253 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 6.4205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2224 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3659 6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7963 4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5108 5.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0804 6.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5108 6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 3.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5094 6.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5094 7.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2253 6.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 7.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 7.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9398 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 3.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2469 5.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9370 8.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9944 6.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9944 7.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
HMDB0015645
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCCC1C(=O)N[C@H](C)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68?/m1/s1
> <INCHI_KEY>
MEUCPCLKGZSHTA-RHCWOGDZSA-N
> <FORMULA>
C82H103ClN18O16
> <MOLECULAR_WEIGHT>
1632.259
> <EXACT_MASS>
1630.748797045
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
169.02670793667087
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-N-{4-[(2S)-2-{[(1R)-2-[4-(carbamoylamino)phenyl]-1-{[(1S)-1-{[(2S)-1-(2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]ethyl]phenyl}-2,6-dioxo-1,3-diazinane-4-carboxamide
> <ALOGPS_LOGP>
2.66
> <JCHEM_LOGP>
-1.416469101163208
> <ALOGPS_LOGS>
-5.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.559344421700287
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.488389715412776
> <JCHEM_PKA_STRONGEST_BASIC>
11.02222861461806
> <JCHEM_POLAR_SURFACE_AREA>
512.8699999999995
> <JCHEM_REFRACTIVITY>
431.1280000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.10e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
degarelix
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0015645 (Degarelix)HMDB0015645
RDKit 3D
Degarelix
220227 0 0 0 0 0 0 0 0999 V2000
7.6397 5.2969 -4.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 3.8437 -5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 3.4492 -5.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8986 2.9049 -4.5573 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 1.4706 -4.7194 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9165 0.9339 -5.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 1.1577 -5.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 2.3497 -5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 2.6179 -5.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7906 1.6876 -5.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 1.9917 -5.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 1.0713 -4.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 -0.1324 -4.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 -0.4280 -4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 0.4877 -4.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 0.2331 -4.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 0.7022 -3.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1303 0.0801 2.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.0370 0.3327 3.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0864 1.9816 3.6516 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2798 2.8731 4.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4493 -5.2754 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -4.4130 5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -3.1535 4.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -3.5192 6.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -4.4609 5.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -7.0588 5.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -6.2419 6.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -5.7816 7.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -5.5068 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -5.4692 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 -6.3987 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 -7.0021 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 -5.7812 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -4.9974 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 -3.0546 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0834 -3.1528 -3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 -4.4270 -5.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 -2.0495 -6.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -2.5424 -7.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0311 -1.7988 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7186 -5.3194 -7.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -4.7356 -7.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
5 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
20 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
54 66 1 0
66 67 2 0
49 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 2 0
76 81 1 0
81 82 2 0
71 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
86 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
100102 1 0
94103 1 0
103104 2 0
103105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 2 0
110112 1 0
112113 1 0
113114 1 0
113115 1 0
115116 1 0
115117 2 0
16 7 1 0
28 22 1 0
39 34 1 0
67 51 1 0
82 73 1 0
109105 1 0
15 10 1 0
65 58 1 0
1118 1 0
1119 1 0
1120 1 0
4121 1 0
5122 1 6
6123 1 0
6124 1 0
8125 1 0
9126 1 0
11127 1 0
12128 1 0
13129 1 0
14130 1 0
16131 1 0
19132 1 0
20133 1 1
21134 1 0
21135 1 0
23136 1 0
24137 1 0
27138 1 0
28139 1 0
31140 1 0
32141 1 1
33142 1 0
33143 1 0
35144 1 0
36145 1 0
37146 1 0
39147 1 0
42148 1 0
43149 1 6
44150 1 0
44151 1 0
45152 1 0
48153 1 0
49154 1 1
50155 1 0
50156 1 0
52157 1 0
53158 1 0
55159 1 0
58160 1 1
59161 1 0
59162 1 0
62163 1 0
65164 1 0
66165 1 0
67166 1 0
70167 1 0
71168 1 6
72169 1 0
72170 1 0
74171 1 0
75172 1 0
77173 1 0
79174 1 0
79175 1 0
81176 1 0
82177 1 0
85178 1 0
86179 1 1
87180 1 0
87181 1 0
88182 1 0
89183 1 0
89184 1 0
89185 1 0
90186 1 0
90187 1 0
90188 1 0
93189 1 0
94190 1 1
95191 1 0
95192 1 0
96193 1 0
96194 1 0
97195 1 0
97196 1 0
98197 1 0
98198 1 0
99199 1 0
100200 1 0
101201 1 0
101202 1 0
101203 1 0
102204 1 0
102205 1 0
102206 1 0
106207 1 0
106208 1 0
107209 1 0
107210 1 0
108211 1 0
108212 1 0
109213 1 0
112214 1 0
113215 1 6
114216 1 0
114217 1 0
114218 1 0
116219 1 0
116220 1 0
M END
PDB for HMDB0015645 (Degarelix)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND MOLECULE: 44151801 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 Cl UNK 0 3.080 6.595 0.000 0.00 0.00 Cl+0 HETATM 2 O UNK 0 19.085 -7.265 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 18.865 -9.352 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 17.751 -1.875 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 16.440 -14.347 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 23.086 -0.335 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 21.752 5.055 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 16.417 6.595 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 16.417 1.975 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 12.416 2.745 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 8.415 6.595 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 27.087 -2.645 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 9.748 11.985 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 25.753 7.365 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 28.421 13.525 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 9.748 13.525 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 31.088 8.905 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 16.417 -7.265 0.000 0.00 0.00 N+0 HETATM 19 N UNK 0 19.085 -4.185 0.000 0.00 0.00 N+0 HETATM 20 N UNK 0 17.081 -11.334 0.000 0.00 0.00 N+0 HETATM 21 N UNK 0 20.418 -0.335 0.000 0.00 0.00 N+0 HETATM 22 N UNK 0 11.082 -4.185 0.000 0.00 0.00 N+0 HETATM 23 N UNK 0 19.049 -14.901 0.000 0.00 0.00 N+0 HETATM 24 N UNK 0 20.418 2.745 0.000 0.00 0.00 N+0 HETATM 25 N UNK 0 17.751 4.285 0.000 0.00 0.00 N+0 HETATM 26 N UNK 0 13.750 5.055 0.000 0.00 0.00 N+0 HETATM 27 N UNK 0 28.421 -0.335 0.000 0.00 0.00 N+0 HETATM 28 N UNK 0 11.082 6.595 0.000 0.00 0.00 N+0 HETATM 29 N UNK 0 24.419 9.675 0.000 0.00 0.00 N+0 HETATM 30 N UNK 0 11.082 9.675 0.000 0.00 0.00 N+0 HETATM 31 N UNK 0 12.416 13.525 0.000 0.00 0.00 N+0 HETATM 32 N UNK 0 29.754 -2.645 0.000 0.00 0.00 N+0 HETATM 33 N UNK 0 28.421 8.905 0.000 0.00 0.00 N+0 HETATM 34 N UNK 0 8.415 0.435 0.000 0.00 0.00 N+0 HETATM 35 N UNK 0 29.754 11.215 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 16.256 -8.797 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.750 -9.117 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.980 -7.783 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 15.010 -6.639 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.751 -6.495 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.751 -4.955 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.401 -9.827 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.417 -4.185 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.083 -4.955 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.750 -4.185 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.418 -1.875 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 19.085 -2.645 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 18.225 -12.364 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 21.752 -2.645 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.416 -4.955 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.522 -3.979 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.690 -11.888 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.905 -13.871 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 24.062 -3.979 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.752 -5.313 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.748 -4.955 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.752 0.435 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.752 1.975 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 23.086 2.745 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.415 -4.185 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.748 -6.495 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.419 1.975 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 20.418 4.285 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.085 5.055 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 19.085 6.595 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 24.419 0.435 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 25.753 2.745 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 20.418 7.365 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 25.753 -0.335 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 27.087 1.975 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 27.087 0.435 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 16.417 5.055 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 15.083 4.285 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 21.752 6.595 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 20.418 8.905 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 15.083 2.745 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 11.082 5.055 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 23.086 7.365 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 21.752 9.675 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 12.416 4.285 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 23.086 8.905 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 9.748 4.285 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 9.748 8.905 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 9.748 7.365 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 8.415 9.675 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 28.421 -1.875 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 12.416 11.985 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 9.748 2.745 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 11.082 11.215 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 13.750 11.215 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 7.081 8.905 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 25.753 8.905 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 27.087 9.675 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 15.083 11.985 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 11.082 1.975 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 8.415 1.975 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 27.087 11.215 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 5.747 9.675 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 7.081 7.365 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 16.417 11.215 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 15.083 13.525 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 17.751 11.985 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 17.751 13.525 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 11.082 0.435 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 28.421 11.985 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 16.417 14.295 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 11.082 14.295 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 4.414 8.905 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 5.747 6.595 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 29.754 9.675 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 9.748 -0.335 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 4.414 7.365 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 19.128 11.162 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 19.128 14.349 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 11.082 15.835 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 20.523 11.953 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 20.523 13.557 0.000 0.00 0.00 C+0 CONECT 1 112 CONECT 2 40 CONECT 3 42 CONECT 4 47 CONECT 5 53 CONECT 6 57 CONECT 7 63 CONECT 8 72 CONECT 9 76 CONECT 10 80 CONECT 11 84 CONECT 12 86 CONECT 13 89 CONECT 14 92 CONECT 15 105 CONECT 16 107 CONECT 17 110 CONECT 18 36 39 40 CONECT 19 41 47 CONECT 20 42 48 CONECT 21 46 57 CONECT 22 50 56 CONECT 23 53 CONECT 24 58 63 CONECT 25 64 72 CONECT 26 73 80 CONECT 27 71 86 CONECT 28 77 84 CONECT 29 81 92 CONECT 30 83 89 CONECT 31 87 107 CONECT 32 86 CONECT 33 93 110 CONECT 34 96 111 CONECT 35 105 110 CONECT 36 18 37 42 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 18 38 CONECT 40 2 18 41 CONECT 41 19 40 43 CONECT 42 3 20 36 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 50 CONECT 46 21 47 49 CONECT 47 4 19 46 CONECT 48 20 52 53 CONECT 49 46 51 CONECT 50 22 45 CONECT 51 49 54 55 CONECT 52 48 CONECT 53 5 23 48 CONECT 54 51 CONECT 55 51 CONECT 56 22 60 61 CONECT 57 6 21 58 CONECT 58 24 57 59 CONECT 59 58 62 CONECT 60 56 CONECT 61 56 CONECT 62 59 66 67 CONECT 63 7 24 64 CONECT 64 25 63 65 CONECT 65 64 68 CONECT 66 62 69 CONECT 67 62 70 CONECT 68 65 74 75 CONECT 69 66 71 CONECT 70 67 71 CONECT 71 27 69 70 CONECT 72 8 25 73 CONECT 73 26 72 76 CONECT 74 68 78 CONECT 75 68 79 CONECT 76 9 73 CONECT 77 28 80 82 CONECT 78 74 81 CONECT 79 75 81 CONECT 80 10 26 77 CONECT 81 29 78 79 CONECT 82 77 88 CONECT 83 30 84 85 CONECT 84 11 28 83 CONECT 85 83 91 CONECT 86 12 27 32 CONECT 87 31 89 90 CONECT 88 82 95 96 CONECT 89 13 30 87 CONECT 90 87 94 CONECT 91 85 98 99 CONECT 92 14 29 93 CONECT 93 33 92 97 CONECT 94 90 100 101 CONECT 95 88 104 CONECT 96 34 88 CONECT 97 93 105 CONECT 98 91 108 CONECT 99 91 109 CONECT 100 94 102 CONECT 101 94 106 CONECT 102 100 103 113 CONECT 103 102 106 114 CONECT 104 95 111 CONECT 105 15 35 97 CONECT 106 101 103 CONECT 107 16 31 115 CONECT 108 98 112 CONECT 109 99 112 CONECT 110 17 33 35 CONECT 111 34 104 CONECT 112 1 108 109 CONECT 113 102 116 CONECT 114 103 117 CONECT 115 107 CONECT 116 113 117 CONECT 117 114 116 MASTER 0 0 0 0 0 0 0 0 117 0 248 0 END 3D PDB for HMDB0015645 (Degarelix)COMPND HMDB0015645 HETATM 1 C1 UNL 1 7.640 5.297 -4.845 1.00 0.00 C HETATM 2 C2 UNL 1 7.800 3.844 -5.063 1.00 0.00 C HETATM 3 O1 UNL 1 8.778 3.449 -5.732 1.00 0.00 O HETATM 4 N1 UNL 1 6.899 2.905 -4.557 1.00 0.00 N HETATM 5 C3 UNL 1 6.939 1.471 -4.719 1.00 0.00 C HETATM 6 C4 UNL 1 5.916 0.934 -5.617 1.00 0.00 C HETATM 7 C5 UNL 1 4.512 1.158 -5.362 1.00 0.00 C HETATM 8 C6 UNL 1 3.946 2.350 -5.779 1.00 0.00 C HETATM 9 C7 UNL 1 2.610 2.618 -5.654 1.00 0.00 C HETATM 10 C8 UNL 1 1.791 1.688 -5.103 1.00 0.00 C HETATM 11 C9 UNL 1 0.422 1.992 -5.004 1.00 0.00 C HETATM 12 C10 UNL 1 -0.438 1.071 -4.466 1.00 0.00 C HETATM 13 C11 UNL 1 0.067 -0.132 -4.034 1.00 0.00 C HETATM 14 C12 UNL 1 1.431 -0.428 -4.137 1.00 0.00 C HETATM 15 C13 UNL 1 2.302 0.488 -4.674 1.00 0.00 C HETATM 16 C14 UNL 1 3.680 0.233 -4.810 1.00 0.00 C HETATM 17 C15 UNL 1 7.461 0.702 -3.597 1.00 0.00 C HETATM 18 O2 UNL 1 8.478 1.250 -3.006 1.00 0.00 O HETATM 19 N2 UNL 1 7.053 -0.529 -3.058 1.00 0.00 N HETATM 20 C16 UNL 1 7.773 -1.144 -1.952 1.00 0.00 C HETATM 21 C17 UNL 1 8.138 -2.532 -2.490 1.00 0.00 C HETATM 22 C18 UNL 1 8.899 -3.321 -1.533 1.00 0.00 C HETATM 23 C19 UNL 1 8.236 -4.086 -0.617 1.00 0.00 C HETATM 24 C20 UNL 1 8.907 -4.842 0.306 1.00 0.00 C HETATM 25 C21 UNL 1 10.305 -4.850 0.340 1.00 0.00 C HETATM 26 CL1 UNL 1 11.140 -5.812 1.530 1.00 0.00 CL HETATM 27 C22 UNL 1 10.958 -4.067 -0.600 1.00 0.00 C HETATM 28 C23 UNL 1 10.298 -3.307 -1.531 1.00 0.00 C HETATM 29 C24 UNL 1 6.925 -1.287 -0.722 1.00 0.00 C HETATM 30 O3 UNL 1 5.711 -1.521 -0.967 1.00 0.00 O HETATM 31 N3 UNL 1 7.452 -1.167 0.573 1.00 0.00 N HETATM 32 C25 UNL 1 6.654 -1.300 1.828 1.00 0.00 C HETATM 33 C26 UNL 1 6.659 -2.706 2.211 1.00 0.00 C HETATM 34 C27 UNL 1 5.943 -3.079 3.436 1.00 0.00 C HETATM 35 C28 UNL 1 6.560 -2.852 4.669 1.00 0.00 C HETATM 36 C29 UNL 1 5.965 -3.230 5.849 1.00 0.00 C HETATM 37 C30 UNL 1 4.734 -3.845 5.826 1.00 0.00 C HETATM 38 N4 UNL 1 4.156 -4.050 4.606 1.00 0.00 N HETATM 39 C31 UNL 1 4.712 -3.694 3.452 1.00 0.00 C HETATM 40 C32 UNL 1 5.399 -0.611 1.693 1.00 0.00 C HETATM 41 O4 UNL 1 5.163 0.129 0.648 1.00 0.00 O HETATM 42 N5 UNL 1 4.304 -0.640 2.605 1.00 0.00 N HETATM 43 C33 UNL 1 3.130 0.080 2.253 1.00 0.00 C HETATM 44 C34 UNL 1 2.510 -0.806 1.092 1.00 0.00 C HETATM 45 O5 UNL 1 2.247 -2.058 1.589 1.00 0.00 O HETATM 46 C35 UNL 1 2.037 0.333 3.175 1.00 0.00 C HETATM 47 O6 UNL 1 1.700 -0.412 4.106 1.00 0.00 O HETATM 48 N6 UNL 1 1.261 1.528 2.993 1.00 0.00 N HETATM 49 C36 UNL 1 0.086 1.982 3.652 1.00 0.00 C HETATM 50 C37 UNL 1 0.280 2.873 4.867 1.00 0.00 C HETATM 51 C38 UNL 1 -1.123 3.195 5.354 1.00 0.00 C HETATM 52 C39 UNL 1 -1.806 2.328 6.183 1.00 0.00 C HETATM 53 C40 UNL 1 -3.113 2.613 6.548 1.00 0.00 C HETATM 54 C41 UNL 1 -3.780 3.761 6.103 1.00 0.00 C HETATM 55 N7 UNL 1 -5.130 3.976 6.489 1.00 0.00 N HETATM 56 C42 UNL 1 -6.077 4.732 5.766 1.00 0.00 C HETATM 57 O7 UNL 1 -5.779 5.293 4.678 1.00 0.00 O HETATM 58 C43 UNL 1 -7.470 4.896 6.259 1.00 0.00 C HETATM 59 C44 UNL 1 -7.425 5.830 7.479 1.00 0.00 C HETATM 60 C45 UNL 1 -8.788 6.049 7.956 1.00 0.00 C HETATM 61 O8 UNL 1 -9.025 6.152 9.194 1.00 0.00 O HETATM 62 N8 UNL 1 -9.873 6.155 7.046 1.00 0.00 N HETATM 63 C46 UNL 1 -9.612 5.924 5.671 1.00 0.00 C HETATM 64 O9 UNL 1 -10.532 5.999 4.824 1.00 0.00 O HETATM 65 N9 UNL 1 -8.263 5.591 5.271 1.00 0.00 N HETATM 66 C47 UNL 1 -3.060 4.600 5.281 1.00 0.00 C HETATM 67 C48 UNL 1 -1.747 4.334 4.903 1.00 0.00 C HETATM 68 C49 UNL 1 -0.752 2.664 2.652 1.00 0.00 C HETATM 69 O10 UNL 1 -0.005 3.070 1.614 1.00 0.00 O HETATM 70 N10 UNL 1 -2.077 2.978 2.502 1.00 0.00 N HETATM 71 C50 UNL 1 -2.458 3.722 1.209 1.00 0.00 C HETATM 72 C51 UNL 1 -3.055 5.023 1.584 1.00 0.00 C HETATM 73 C52 UNL 1 -3.241 5.856 0.375 1.00 0.00 C HETATM 74 C53 UNL 1 -2.112 6.663 0.037 1.00 0.00 C HETATM 75 C54 UNL 1 -2.080 7.518 -1.000 1.00 0.00 C HETATM 76 C55 UNL 1 -3.227 7.639 -1.818 1.00 0.00 C HETATM 77 N11 UNL 1 -3.157 8.535 -2.898 1.00 0.00 N HETATM 78 C56 UNL 1 -4.190 9.081 -3.644 1.00 0.00 C HETATM 79 N12 UNL 1 -3.940 9.986 -4.694 1.00 0.00 N HETATM 80 O11 UNL 1 -5.387 8.781 -3.402 1.00 0.00 O HETATM 81 C57 UNL 1 -4.326 6.878 -1.523 1.00 0.00 C HETATM 82 C58 UNL 1 -4.316 5.997 -0.432 1.00 0.00 C HETATM 83 C59 UNL 1 -3.335 2.707 0.625 1.00 0.00 C HETATM 84 O12 UNL 1 -4.171 2.157 1.444 1.00 0.00 O HETATM 85 N13 UNL 1 -3.318 2.284 -0.693 1.00 0.00 N HETATM 86 C60 UNL 1 -4.261 1.158 -1.072 1.00 0.00 C HETATM 87 C61 UNL 1 -4.272 1.033 -2.535 1.00 0.00 C HETATM 88 C62 UNL 1 -4.758 2.326 -3.169 1.00 0.00 C HETATM 89 C63 UNL 1 -4.777 2.206 -4.687 1.00 0.00 C HETATM 90 C64 UNL 1 -6.105 2.656 -2.620 1.00 0.00 C HETATM 91 C65 UNL 1 -3.602 -0.056 -0.451 1.00 0.00 C HETATM 92 O13 UNL 1 -2.558 0.210 0.254 1.00 0.00 O HETATM 93 N14 UNL 1 -3.974 -1.390 -0.550 1.00 0.00 N HETATM 94 C66 UNL 1 -3.151 -2.382 0.158 1.00 0.00 C HETATM 95 C67 UNL 1 -3.800 -3.431 0.912 1.00 0.00 C HETATM 96 C68 UNL 1 -2.784 -4.209 1.701 1.00 0.00 C HETATM 97 C69 UNL 1 -3.378 -5.341 2.515 1.00 0.00 C HETATM 98 C70 UNL 1 -2.261 -6.103 3.175 1.00 0.00 C HETATM 99 N15 UNL 1 -1.447 -5.418 4.033 1.00 0.00 N HETATM 100 C71 UNL 1 -1.686 -4.975 5.310 1.00 0.00 C HETATM 101 C72 UNL 1 -2.775 -3.959 5.477 1.00 0.00 C HETATM 102 C73 UNL 1 -1.954 -6.098 6.322 1.00 0.00 C HETATM 103 C74 UNL 1 -1.992 -2.699 -0.713 1.00 0.00 C HETATM 104 O14 UNL 1 -1.284 -1.639 -1.065 1.00 0.00 O HETATM 105 N16 UNL 1 -1.492 -3.870 -1.240 1.00 0.00 N HETATM 106 C75 UNL 1 -1.969 -5.204 -1.360 1.00 0.00 C HETATM 107 C76 UNL 1 -0.781 -6.085 -0.930 1.00 0.00 C HETATM 108 C77 UNL 1 0.415 -5.199 -1.199 1.00 0.00 C HETATM 109 C78 UNL 1 -0.136 -3.955 -1.838 1.00 0.00 C HETATM 110 C79 UNL 1 -0.195 -4.114 -3.288 1.00 0.00 C HETATM 111 O15 UNL 1 0.751 -4.680 -3.925 1.00 0.00 O HETATM 112 N17 UNL 1 -1.296 -3.644 -4.030 1.00 0.00 N HETATM 113 C80 UNL 1 -1.340 -3.839 -5.495 1.00 0.00 C HETATM 114 C81 UNL 1 -1.309 -2.506 -6.149 1.00 0.00 C HETATM 115 C82 UNL 1 -2.572 -4.558 -5.872 1.00 0.00 C HETATM 116 N18 UNL 1 -2.812 -4.893 -7.216 1.00 0.00 N HETATM 117 O16 UNL 1 -3.390 -4.862 -4.989 1.00 0.00 O HETATM 118 H1 UNL 1 8.169 5.885 -5.624 1.00 0.00 H HETATM 119 H2 UNL 1 7.984 5.590 -3.812 1.00 0.00 H HETATM 120 H3 UNL 1 6.547 5.503 -4.828 1.00 0.00 H HETATM 121 H4 UNL 1 6.081 3.276 -3.974 1.00 0.00 H HETATM 122 H5 UNL 1 7.918 1.411 -5.442 1.00 0.00 H HETATM 123 H6 UNL 1 6.124 -0.190 -5.708 1.00 0.00 H HETATM 124 H7 UNL 1 6.147 1.284 -6.683 1.00 0.00 H HETATM 125 H8 UNL 1 4.579 3.095 -6.214 1.00 0.00 H HETATM 126 H9 UNL 1 2.210 3.563 -5.992 1.00 0.00 H HETATM 127 H10 UNL 1 0.029 2.939 -5.346 1.00 0.00 H HETATM 128 H11 UNL 1 -1.489 1.332 -4.409 1.00 0.00 H HETATM 129 H12 UNL 1 -0.600 -0.858 -3.610 1.00 0.00 H HETATM 130 H13 UNL 1 1.811 -1.387 -3.797 1.00 0.00 H HETATM 131 H14 UNL 1 4.003 -0.731 -4.451 1.00 0.00 H HETATM 132 H15 UNL 1 6.222 -1.037 -3.420 1.00 0.00 H HETATM 133 H16 UNL 1 8.667 -0.590 -1.739 1.00 0.00 H HETATM 134 H17 UNL 1 8.596 -2.447 -3.481 1.00 0.00 H HETATM 135 H18 UNL 1 7.159 -3.081 -2.649 1.00 0.00 H HETATM 136 H19 UNL 1 7.144 -4.123 -0.604 1.00 0.00 H HETATM 137 H20 UNL 1 8.369 -5.444 1.029 1.00 0.00 H HETATM 138 H21 UNL 1 12.026 -4.051 -0.613 1.00 0.00 H HETATM 139 H22 UNL 1 10.773 -2.698 -2.277 1.00 0.00 H HETATM 140 H23 UNL 1 8.471 -0.988 0.664 1.00 0.00 H HETATM 141 H24 UNL 1 7.334 -0.758 2.582 1.00 0.00 H HETATM 142 H25 UNL 1 7.709 -3.133 2.270 1.00 0.00 H HETATM 143 H26 UNL 1 6.198 -3.314 1.375 1.00 0.00 H HETATM 144 H27 UNL 1 7.530 -2.358 4.675 1.00 0.00 H HETATM 145 H28 UNL 1 6.492 -3.023 6.786 1.00 0.00 H HETATM 146 H29 UNL 1 4.261 -4.130 6.748 1.00 0.00 H HETATM 147 H30 UNL 1 4.186 -3.889 2.534 1.00 0.00 H HETATM 148 H31 UNL 1 4.435 -1.137 3.509 1.00 0.00 H HETATM 149 H32 UNL 1 3.389 0.981 1.680 1.00 0.00 H HETATM 150 H33 UNL 1 3.275 -0.884 0.345 1.00 0.00 H HETATM 151 H34 UNL 1 1.635 -0.239 0.729 1.00 0.00 H HETATM 152 H35 UNL 1 1.814 -2.026 2.466 1.00 0.00 H HETATM 153 H36 UNL 1 1.665 2.175 2.224 1.00 0.00 H HETATM 154 H37 UNL 1 -0.421 1.073 4.065 1.00 0.00 H HETATM 155 H38 UNL 1 0.823 3.778 4.646 1.00 0.00 H HETATM 156 H39 UNL 1 0.779 2.317 5.651 1.00 0.00 H HETATM 157 H40 UNL 1 -1.275 1.439 6.524 1.00 0.00 H HETATM 158 H41 UNL 1 -3.629 1.931 7.195 1.00 0.00 H HETATM 159 H42 UNL 1 -5.433 3.526 7.380 1.00 0.00 H HETATM 160 H43 UNL 1 -7.973 3.949 6.503 1.00 0.00 H HETATM 161 H44 UNL 1 -7.003 6.778 7.074 1.00 0.00 H HETATM 162 H45 UNL 1 -6.756 5.380 8.234 1.00 0.00 H HETATM 163 H46 UNL 1 -10.839 6.390 7.415 1.00 0.00 H HETATM 164 H47 UNL 1 -7.974 5.845 4.321 1.00 0.00 H HETATM 165 H48 UNL 1 -3.501 5.504 4.908 1.00 0.00 H HETATM 166 H49 UNL 1 -1.187 5.001 4.254 1.00 0.00 H HETATM 167 H50 UNL 1 -2.850 2.766 3.089 1.00 0.00 H HETATM 168 H51 UNL 1 -1.533 3.786 0.644 1.00 0.00 H HETATM 169 H52 UNL 1 -4.031 4.893 2.136 1.00 0.00 H HETATM 170 H53 UNL 1 -2.412 5.580 2.299 1.00 0.00 H HETATM 171 H54 UNL 1 -1.241 6.542 0.685 1.00 0.00 H HETATM 172 H55 UNL 1 -1.235 8.124 -1.245 1.00 0.00 H HETATM 173 H56 UNL 1 -2.156 8.865 -3.203 1.00 0.00 H HETATM 174 H57 UNL 1 -4.274 9.773 -5.643 1.00 0.00 H HETATM 175 H58 UNL 1 -3.417 10.876 -4.534 1.00 0.00 H HETATM 176 H59 UNL 1 -5.217 6.938 -2.132 1.00 0.00 H HETATM 177 H60 UNL 1 -5.208 5.400 -0.226 1.00 0.00 H HETATM 178 H61 UNL 1 -2.748 2.632 -1.466 1.00 0.00 H HETATM 179 H62 UNL 1 -5.173 1.387 -0.523 1.00 0.00 H HETATM 180 H63 UNL 1 -4.903 0.173 -2.866 1.00 0.00 H HETATM 181 H64 UNL 1 -3.200 0.858 -2.851 1.00 0.00 H HETATM 182 H65 UNL 1 -4.064 3.152 -2.946 1.00 0.00 H HETATM 183 H66 UNL 1 -5.175 1.255 -5.048 1.00 0.00 H HETATM 184 H67 UNL 1 -5.405 3.054 -5.055 1.00 0.00 H HETATM 185 H68 UNL 1 -3.737 2.406 -5.053 1.00 0.00 H HETATM 186 H69 UNL 1 -6.501 1.806 -2.034 1.00 0.00 H HETATM 187 H70 UNL 1 -6.781 2.827 -3.468 1.00 0.00 H HETATM 188 H71 UNL 1 -6.033 3.523 -1.926 1.00 0.00 H HETATM 189 H72 UNL 1 -4.785 -1.692 -1.087 1.00 0.00 H HETATM 190 H73 UNL 1 -2.634 -1.709 0.962 1.00 0.00 H HETATM 191 H74 UNL 1 -4.469 -4.116 0.327 1.00 0.00 H HETATM 192 H75 UNL 1 -4.507 -2.997 1.687 1.00 0.00 H HETATM 193 H76 UNL 1 -1.923 -4.563 1.170 1.00 0.00 H HETATM 194 H77 UNL 1 -2.377 -3.446 2.466 1.00 0.00 H HETATM 195 H78 UNL 1 -3.834 -6.071 1.775 1.00 0.00 H HETATM 196 H79 UNL 1 -4.195 -5.045 3.164 1.00 0.00 H HETATM 197 H80 UNL 1 -2.709 -7.061 3.618 1.00 0.00 H HETATM 198 H81 UNL 1 -1.614 -6.560 2.345 1.00 0.00 H HETATM 199 H82 UNL 1 -0.449 -5.275 3.735 1.00 0.00 H HETATM 200 H83 UNL 1 -0.751 -4.413 5.729 1.00 0.00 H HETATM 201 H84 UNL 1 -2.675 -3.154 4.744 1.00 0.00 H HETATM 202 H85 UNL 1 -2.743 -3.519 6.525 1.00 0.00 H HETATM 203 H86 UNL 1 -3.756 -4.461 5.350 1.00 0.00 H HETATM 204 H87 UNL 1 -1.519 -7.059 5.999 1.00 0.00 H HETATM 205 H88 UNL 1 -3.022 -6.242 6.515 1.00 0.00 H HETATM 206 H89 UNL 1 -1.461 -5.782 7.268 1.00 0.00 H HETATM 207 H90 UNL 1 -2.821 -5.507 -0.775 1.00 0.00 H HETATM 208 H91 UNL 1 -2.168 -5.469 -2.446 1.00 0.00 H HETATM 209 H92 UNL 1 -0.854 -6.399 0.116 1.00 0.00 H HETATM 210 H93 UNL 1 -0.768 -7.002 -1.546 1.00 0.00 H HETATM 211 H94 UNL 1 1.078 -5.781 -1.894 1.00 0.00 H HETATM 212 H95 UNL 1 0.970 -4.997 -0.242 1.00 0.00 H HETATM 213 H96 UNL 1 0.463 -3.055 -1.537 1.00 0.00 H HETATM 214 H97 UNL 1 -2.083 -3.153 -3.555 1.00 0.00 H HETATM 215 H98 UNL 1 -0.456 -4.427 -5.791 1.00 0.00 H HETATM 216 H99 UNL 1 -0.289 -2.049 -6.133 1.00 0.00 H HETATM 217 HA0 UNL 1 -1.611 -2.542 -7.238 1.00 0.00 H HETATM 218 HA1 UNL 1 -2.031 -1.799 -5.667 1.00 0.00 H HETATM 219 HA2 UNL 1 -3.719 -5.319 -7.531 1.00 0.00 H HETATM 220 HA3 UNL 1 -2.083 -4.736 -7.968 1.00 0.00 H CONECT 1 2 118 119 120 CONECT 2 3 3 4 CONECT 4 5 121 CONECT 5 6 17 122 CONECT 6 7 123 124 CONECT 7 8 8 16 CONECT 8 9 125 CONECT 9 10 10 126 CONECT 10 11 15 CONECT 11 12 12 127 CONECT 12 13 128 CONECT 13 14 14 129 CONECT 14 15 130 CONECT 15 16 16 CONECT 16 131 CONECT 17 18 18 19 CONECT 19 20 132 CONECT 20 21 29 133 CONECT 21 22 134 135 CONECT 22 23 23 28 CONECT 23 24 136 CONECT 24 25 25 137 CONECT 25 26 27 CONECT 27 28 28 138 CONECT 28 139 CONECT 29 30 30 31 CONECT 31 32 140 CONECT 32 33 40 141 CONECT 33 34 142 143 CONECT 34 35 35 39 CONECT 35 36 144 CONECT 36 37 37 145 CONECT 37 38 146 CONECT 38 39 39 CONECT 39 147 CONECT 40 41 41 42 CONECT 42 43 148 CONECT 43 44 46 149 CONECT 44 45 150 151 CONECT 45 152 CONECT 46 47 47 48 CONECT 48 49 153 CONECT 49 50 68 154 CONECT 50 51 155 156 CONECT 51 52 52 67 CONECT 52 53 157 CONECT 53 54 54 158 CONECT 54 55 66 CONECT 55 56 159 CONECT 56 57 57 58 CONECT 58 59 65 160 CONECT 59 60 161 162 CONECT 60 61 61 62 CONECT 62 63 163 CONECT 63 64 64 65 CONECT 65 164 CONECT 66 67 67 165 CONECT 67 166 CONECT 68 69 69 70 CONECT 70 71 167 CONECT 71 72 83 168 CONECT 72 73 169 170 CONECT 73 74 74 82 CONECT 74 75 171 CONECT 75 76 76 172 CONECT 76 77 81 CONECT 77 78 173 CONECT 78 79 80 80 CONECT 79 174 175 CONECT 81 82 82 176 CONECT 82 177 CONECT 83 84 84 85 CONECT 85 86 178 CONECT 86 87 91 179 CONECT 87 88 180 181 CONECT 88 89 90 182 CONECT 89 183 184 185 CONECT 90 186 187 188 CONECT 91 92 92 93 CONECT 93 94 189 CONECT 94 95 103 190 CONECT 95 96 191 192 CONECT 96 97 193 194 CONECT 97 98 195 196 CONECT 98 99 197 198 CONECT 99 100 199 CONECT 100 101 102 200 CONECT 101 201 202 203 CONECT 102 204 205 206 CONECT 103 104 104 105 CONECT 105 106 109 CONECT 106 107 207 208 CONECT 107 108 209 210 CONECT 108 109 211 212 CONECT 109 110 213 CONECT 110 111 111 112 CONECT 112 113 214 CONECT 113 114 115 215 CONECT 114 216 217 218 CONECT 115 116 117 117 CONECT 116 219 220 END SMILES for HMDB0015645 (Degarelix)CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCCC1C(=O)N[C@H](C)C(N)=O INCHI for HMDB0015645 (Degarelix)InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68?/m1/s1 3D Structure for HMDB0015645 (Degarelix) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H103ClN18O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1632.259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1630.748797045 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-N-{4-[(2S)-2-{[(1R)-2-[4-(carbamoylamino)phenyl]-1-{[(1S)-1-{[(2S)-1-(2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]ethyl]phenyl}-2,6-dioxo-1,3-diazinane-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | degarelix | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 214766-78-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCCC1C(=O)N[C@H](C)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MEUCPCLKGZSHTA-RHCWOGDZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Benzene and substituted derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Phenylpropanes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phenylpropanes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| 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 | 26330336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Degarelix | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44151801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Enzymes
- General function:
- Involved in G-protein coupled receptor protein signaling pathway
- Specific function:
- Receptor for gonadotropin releasing hormone (GnRH) that mediates the action of GnRH to stimulate the secretion of the gonadotropic hormones luteinizing hormone (LH) and follicle- stimulating hormone (FSH). This receptor mediates its action by association with G-proteins that activate a phosphatidylinositol- calcium second messenger system. Isoform 2 may act as an inhibitor of GnRH-R signaling
- Gene Name:
- GNRHR
- Uniprot ID:
- P30968
- Molecular weight:
- 37730.4
References
- Steinberg M: Degarelix: a gonadotropin-releasing hormone antagonist for the management of prostate cancer. Clin Ther. 2009;31 Pt 2:2312-31. doi: 10.1016/j.clinthera.2009.11.009. [PubMed:20110043 ]
- Kirby RS, Fitzpatrick JM, Clarke N: Abarelix and other gonadotrophin-releasing hormone antagonists in prostate cancer. BJU Int. 2009 Dec;104(11):1580-4. doi: 10.1111/j.1464-410X.2009.08924.x. [PubMed:20053189 ]
- Anderson J: Degarelix: a novel gonadotropin-releasing hormone blocker for the treatment of prostate cancer. Future Oncol. 2009 May;5(4):433-43. doi: 10.2217/fon.09.24. [PubMed:19450172 ]
- Samant MP, Miller C, Hong DJ, Koerber SC, Croston G, Rivier CL, Rivier JE: Synthesis and biological activity of GnRH antagonists modified at position 3 with 3-(2-methoxy-5-pyridyl)-alanine. J Pept Res. 2005 Feb;65(2):284-91. [PubMed:15705170 ]