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Showing metabocard for Ornithokinin (HMDB0038224)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:30:19 UTC
Update Date2022-03-07 02:55:40 UTC
HMDB IDHMDB0038224
Secondary Accession Numbers
  • HMDB38224
Metabolite Identification
Common NameOrnithokinin
DescriptionOrnithokinin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Ornithokinin.
Structure
Data?1563863160
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038224 (Ornithokinin)


  Mrv0541 05061310182D          

 74 77  0  0  0  0            999 V2000
    0.0587    1.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6423   11.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331    5.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    5.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   10.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0038224 (Ornithokinin)

HMDB0038224
     RDKit          3D
Ornithokinin
151154  0  0  0  0  0  0  0  0999 V2000
    8.7581   -0.7467    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    0.6042    1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    0.4588    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    1.6768    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    1.9558    0.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2730    0.8550   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    0.3466   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    0.8840    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.8136   -0.8317 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3805   -1.1702   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.3438   -3.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2332   -0.5066   -1.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.7997   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.4109   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2963    0.6935    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2265    2.1299    0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -3.0456    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1868   -3.7580    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -3.5757   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    2.4639   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    3.0159   -1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916    2.4417   -0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2964    2.9434   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5105    2.3140   -2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7978    0.8619   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7453   -0.0256   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -1.4366   -1.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180   -1.9050   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986   -2.5650   -1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158   -1.6278    0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1781    4.4255   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0536    5.0526   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    5.1487   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -1.1302    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8913    1.4098    3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4788   -0.3124    3.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    2.6340    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038224 (Ornithokinin)


  Mrv0541 05061310182D          

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 60 40  2  0  0  0  0
 61 21  1  0  0  0  0
 61 34  1  0  0  0  0
 61 44  1  0  0  0  0
 62 22  1  0  0  0  0
 62 35  1  0  0  0  0
 62 45  1  0  0  0  0
 63 23  1  0  0  0  0
 63 36  1  0  0  0  0
 63 43  1  0  0  0  0
 28 64  1  1  0  0  0
 37 65  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
 68 41  1  0  0  0  0
 42 69  1  0  0  0  0
 70 43  2  0  0  0  0
 71 44  2  0  0  0  0
 72 45  2  0  0  0  0
 73 46  2  0  0  0  0
 74 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038224

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/m1/s1

> <INCHI_KEY>
ASWVOLDXJJGVLP-JZFIHROJSA-N

> <FORMULA>
C48H77N15O11

> <MOLECULAR_WEIGHT>
1040.2189

> <EXACT_MASS>
1039.592698381

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
111.73288356749778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(Z)-[(2S)-2-[(Z)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-3.666992629735704

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.941184948584215

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.513322305945224

> <JCHEM_PKA_STRONGEST_BASIC>
12.351372483209149

> <JCHEM_POLAR_SURFACE_AREA>
431.23000000000013

> <JCHEM_REFRACTIVITY>
291.1651

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(Z)-[(2S)-2-[(Z)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038224 (Ornithokinin)

HMDB0038224
     RDKit          3D
Ornithokinin
151154  0  0  0  0  0  0  0  0999 V2000
    8.7581   -0.7467    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    0.6042    1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    0.4588    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    1.6768    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    1.9558    0.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2730    0.8550   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    0.3466   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    0.8840    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.8136   -0.8317 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3805   -1.1702   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.3438   -3.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.2202   -2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -0.5066   -1.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.7997   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.4109   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -1.5424    0.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4929   -1.2949    1.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.0840    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.8741    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.2163    2.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6834   -0.9097    2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -2.1484    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -3.2061    2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -4.3716    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -4.4952    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -3.4168    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -2.2729    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    0.8772    1.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.5851    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.8104   -0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    2.2349   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    2.0041    0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    2.0631    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    2.3738   -1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    1.8142    1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2961    1.4641    2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478   -0.0004    2.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -0.5019    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    0.7015    0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238    0.7439   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132    1.8136   -0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4645   -0.5128   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6802   -1.4531   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3550   -1.3486   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8255   -1.1569   -2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7230   -0.2822   -1.2008 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7226    0.6594   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4641    1.3857    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9883    0.8127   -1.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5678   -0.2838   -2.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9500    1.6588   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3331    1.1796    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0188   -0.1549    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2050   -0.0711   -0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2963    0.6935    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3976    0.1105    0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2265    2.1299    0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -3.0456    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1868   -3.7580    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -3.5757   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    2.4639   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    3.0159   -1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916    2.4417   -0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2964    2.9434   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5105    2.3140   -2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7978    0.8619   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7453   -0.0256   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -1.4366   -1.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180   -1.9050   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986   -2.5650   -1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158   -1.6278    0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1781    4.4255   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0536    5.0526   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    5.1487   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -1.1302    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7199   -0.8551    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699   -1.4562    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573    0.8461    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    1.4098    3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2363    0.2696    3.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788   -0.3124    3.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    2.6340    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299    1.5655    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.8092    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485    0.3330    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -1.6295   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488   -2.2496   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -0.8387   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -0.9224   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    0.5170   -3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.0348   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    1.3145   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -1.2642    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    1.4941    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    0.9837    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.1384    3.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -0.4815    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -3.1711    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -5.2482    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -5.4107    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -3.4617    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.4145    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    2.8036   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    1.8464   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    3.3007   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    1.5881   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3611    2.7614    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    1.6963    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    2.0757    3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813   -0.1055    3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.5870    2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257   -1.2476    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427   -0.9633    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7370   -1.0243    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7898   -2.4861   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6128   -1.1614   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0380   -0.4499   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2336   -2.2747   -3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4029   -0.7859   -3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2135   -2.1659   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7066    1.5512   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2971   -1.2013   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6691   -0.1850   -3.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8755    1.7801   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4998    2.6831   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4554    1.1401    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0051    1.9506    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3515   -0.3772    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3367   -0.9434    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2242   -0.5774   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4681   -0.9219    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3282    2.6048    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0656    2.6558   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -3.1874   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -3.0039    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -4.1035    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -4.6358    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -4.4575   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    3.7322   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387    2.7767   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5948    2.4916   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717    2.8871   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7628    0.6591   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266    0.5219   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653    0.1616   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    0.1385   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5937   -2.0639   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9899   -2.9002   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638   -0.6522    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2666   -2.4128    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9491    5.2051    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 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
 26 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 55 57  1  0
 16 58  1  0
 58 59  1  0
 58 60  1  0
  5 61  1  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  3
 69 71  1  0
 64 72  1  0
 72 73  2  0
 72 74  1  0
 13  9  1  0
 27 22  1  0
 39 35  1  0
 46 42  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
  5 84  1  1
  8 85  1  0
  9 86  1  1
 10 87  1  0
 10 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 12 92  1  0
 16 93  1  1
 19 94  1  0
 20 95  1  1
 21 96  1  0
 21 97  1  0
 23 98  1  0
 24 99  1  0
 25100  1  0
 26101  1  0
 27102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 34106  1  0
 35107  1  1
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 38112  1  0
 38113  1  0
 42114  1  1
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 49121  1  6
 50122  1  0
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 59137  1  0
 60138  1  0
 62139  1  0
 64140  1  1
 65141  1  0
 65142  1  0
 66143  1  0
 66144  1  0
 67145  1  0
 67146  1  0
 68147  1  0
 70148  1  0
 71149  1  0
 71150  1  0
 74151  1  0
M  END
Download

PDB for HMDB0038224 (Ornithokinin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.110   3.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.907   4.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.408  11.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.341  21.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.199  21.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.136  19.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.315  10.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.159  10.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.278  19.848   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.892   8.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.021  18.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.943  19.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.392  18.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.052  11.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.151   8.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.153  18.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.543   8.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.487  18.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.184   9.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.671   9.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.626  19.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.601  10.350   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.370  16.604   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.614   5.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.891  17.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.779  14.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.394   4.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.664  13.178   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.147  18.601   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.183  13.393   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.638   9.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.110   7.109   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.096  15.934   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.807  17.401   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.419   9.146   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.887  16.816   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.239  14.645   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.124  13.207   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.118   8.273   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.840  14.585   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.063  16.053   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.907   8.855   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.920  14.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.387  16.467   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.328  11.889   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.134  10.601   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.315   7.028   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.191  10.601   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      13.578  14.046   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      15.579   6.147   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      12.921   6.374   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      11.199  11.765   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      10.695   9.146   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      14.447   8.562   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       8.679  10.892   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       3.523  16.023   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       0.444  15.964   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       2.630   7.982   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -1.403   7.400   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -3.380  14.556   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       7.335  17.591   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -4.072  10.541   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      11.052  15.808   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      -6.459  14.496   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.495  13.297   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.614   9.728   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.044  13.267   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.859  14.734   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.899  10.019   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       9.526  13.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       7.940  14.994   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.789  11.918   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.622  10.892   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.142  11.765   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    5    6                                                       
CONECT    5    4   12                                                       
CONECT    6    4   13                                                       
CONECT    7   14   19                                                       
CONECT    8   15   20                                                       
CONECT    9   16   21                                                       
CONECT   10   17   22                                                       
CONECT   11   18   23                                                       
CONECT   12    5   29                                                       
CONECT   13    6   29                                                       
CONECT   14    7   30                                                       
CONECT   15    8   31                                                       
CONECT   16    9   34                                                       
CONECT   17   10   35                                                       
CONECT   18   11   36                                                       
CONECT   19    7   54                                                       
CONECT   20    8   55                                                       
CONECT   21    9   61                                                       
CONECT   22   10   62                                                       
CONECT   23   11   63                                                       
CONECT   24   27   32                                                       
CONECT   25   29   33                                                       
CONECT   26   37   56                                                       
CONECT   27    1    2   24                                                  
CONECT   28    3   38   64                                                  
CONECT   29   12   13   25                                                  
CONECT   30   14   43   49                                                  
CONECT   31   15   46   58                                                  
CONECT   32   24   39   59                                                  
CONECT   33   25   40   57                                                  
CONECT   34   16   41   61                                                  
CONECT   35   17   42   62                                                  
CONECT   36   18   44   63                                                  
CONECT   37   26   57   65                                                  
CONECT   38   28   45   60                                                  
CONECT   39   32   58   66                                                  
CONECT   40   33   60   67                                                  
CONECT   41   34   56   68                                                  
CONECT   42   35   59   69                                                  
CONECT   43   30   63   70                                                  
CONECT   44   36   61   71                                                  
CONECT   45   38   62   72                                                  
CONECT   46   31   73   74                                                  
CONECT   47   50   51   54                                                  
CONECT   48   52   53   55                                                  
CONECT   49   30                                                            
CONECT   50   47                                                            
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53   48                                                            
CONECT   54   19   47                                                       
CONECT   55   20   48                                                       
CONECT   56   26   41                                                       
CONECT   57   33   37                                                       
CONECT   58   31   39                                                       
CONECT   59   32   42                                                       
CONECT   60   38   40                                                       
CONECT   61   21   34   44                                                  
CONECT   62   22   35   45                                                  
CONECT   63   23   36   43                                                  
CONECT   64   28                                                            
CONECT   65   37                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   46                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END
Download

3D PDB for HMDB0038224 (Ornithokinin)

COMPND    HMDB0038224
HETATM    1  C1  UNL     1       8.758  -0.747   1.463  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.136   0.604   1.978  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.197   0.459   3.514  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.141   1.677   1.712  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.817   1.956   0.288  1.00  0.00           C  
HETATM    6  N1  UNL     1       7.273   0.855  -0.446  1.00  0.00           N  
HETATM    7  C6  UNL     1       6.144   0.347  -0.101  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.481   0.884   0.981  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.519  -0.814  -0.832  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.381  -1.170  -2.024  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.781  -0.344  -3.138  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.473   0.220  -2.628  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.233  -0.507  -1.374  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.937  -0.800  -0.843  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.916  -0.411  -1.457  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.772  -1.542   0.407  1.00  0.00           C  
HETATM   17  N3  UNL     1       1.493  -1.295   1.076  1.00  0.00           N  
HETATM   18  C13 UNL     1       1.148  -0.084   1.398  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.106   0.874   1.039  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.098   0.216   2.059  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.683  -0.910   2.914  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.992  -2.148   2.204  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.122  -3.206   2.308  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.396  -4.372   1.634  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.541  -4.495   0.847  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.401  -3.417   0.758  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.112  -2.273   1.433  1.00  0.00           C  
HETATM   28  N4  UNL     1      -1.126   0.877   1.347  1.00  0.00           N  
HETATM   29  C22 UNL     1      -1.045   1.585   0.331  1.00  0.00           C  
HETATM   30  O4  UNL     1       0.186   1.810  -0.253  1.00  0.00           O  
HETATM   31  C23 UNL     1      -2.252   2.235  -0.325  1.00  0.00           C  
HETATM   32  N5  UNL     1      -3.423   2.004   0.495  1.00  0.00           N  
HETATM   33  C24 UNL     1      -4.633   2.063   0.111  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.894   2.374  -1.212  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.776   1.814   1.020  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.296   1.464   2.418  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.548  -0.000   2.581  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.030  -0.502   1.231  1.00  0.00           C  
HETATM   39  N6  UNL     1      -6.596   0.702   0.596  1.00  0.00           N  
HETATM   40  C29 UNL     1      -7.724   0.744  -0.239  1.00  0.00           C  
HETATM   41  O6  UNL     1      -8.113   1.814  -0.736  1.00  0.00           O  
HETATM   42  C30 UNL     1      -8.465  -0.513  -0.529  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.680  -1.453  -1.356  1.00  0.00           C  
HETATM   44  C32 UNL     1      -8.355  -1.349  -2.723  1.00  0.00           C  
HETATM   45  C33 UNL     1      -9.825  -1.157  -2.331  1.00  0.00           C  
HETATM   46  N7  UNL     1      -9.723  -0.282  -1.201  1.00  0.00           N  
HETATM   47  C34 UNL     1     -10.723   0.659  -0.811  1.00  0.00           C  
HETATM   48  O7  UNL     1     -10.464   1.386   0.202  1.00  0.00           O  
HETATM   49  C35 UNL     1     -11.988   0.813  -1.517  1.00  0.00           C  
HETATM   50  N8  UNL     1     -12.568  -0.284  -2.161  1.00  0.00           N  
HETATM   51  C36 UNL     1     -12.950   1.659  -0.717  1.00  0.00           C  
HETATM   52  C37 UNL     1     -13.333   1.180   0.619  1.00  0.00           C  
HETATM   53  C38 UNL     1     -14.019  -0.155   0.559  1.00  0.00           C  
HETATM   54  N9  UNL     1     -15.205  -0.071  -0.267  1.00  0.00           N  
HETATM   55  C39 UNL     1     -16.296   0.693   0.177  1.00  0.00           C  
HETATM   56  N10 UNL     1     -17.398   0.111   0.486  1.00  0.00           N  
HETATM   57  N11 UNL     1     -16.227   2.130   0.301  1.00  0.00           N  
HETATM   58  C40 UNL     1       2.923  -3.046   0.185  1.00  0.00           C  
HETATM   59  C41 UNL     1       3.187  -3.758   1.474  1.00  0.00           C  
HETATM   60  O8  UNL     1       1.871  -3.576  -0.563  1.00  0.00           O  
HETATM   61  C42 UNL     1       8.978   2.464  -0.486  1.00  0.00           C  
HETATM   62  O9  UNL     1       8.655   3.016  -1.740  1.00  0.00           O  
HETATM   63  N12 UNL     1      10.192   2.442  -0.129  1.00  0.00           N  
HETATM   64  C43 UNL     1      11.296   2.943  -0.898  1.00  0.00           C  
HETATM   65  C44 UNL     1      11.510   2.314  -2.233  1.00  0.00           C  
HETATM   66  C45 UNL     1      11.798   0.862  -2.247  1.00  0.00           C  
HETATM   67  C46 UNL     1      10.745  -0.026  -1.657  1.00  0.00           C  
HETATM   68  N13 UNL     1      11.133  -1.437  -1.756  1.00  0.00           N  
HETATM   69  C47 UNL     1      12.218  -1.905  -0.994  1.00  0.00           C  
HETATM   70  N14 UNL     1      13.199  -2.565  -1.477  1.00  0.00           N  
HETATM   71  N15 UNL     1      12.216  -1.628   0.408  1.00  0.00           N  
HETATM   72  C48 UNL     1      11.178   4.425  -1.102  1.00  0.00           C  
HETATM   73  O10 UNL     1      12.054   5.053  -1.748  1.00  0.00           O  
HETATM   74  O11 UNL     1      10.112   5.149  -0.591  1.00  0.00           O  
HETATM   75  H1  UNL     1       7.827  -1.130   1.963  1.00  0.00           H  
HETATM   76  H2  UNL     1       8.720  -0.855   0.376  1.00  0.00           H  
HETATM   77  H3  UNL     1       9.570  -1.456   1.804  1.00  0.00           H  
HETATM   78  H4  UNL     1      10.157   0.846   1.639  1.00  0.00           H  
HETATM   79  H5  UNL     1       8.891   1.410   3.999  1.00  0.00           H  
HETATM   80  H6  UNL     1      10.236   0.270   3.831  1.00  0.00           H  
HETATM   81  H7  UNL     1       8.479  -0.312   3.856  1.00  0.00           H  
HETATM   82  H8  UNL     1       8.609   2.634   2.109  1.00  0.00           H  
HETATM   83  H9  UNL     1       7.230   1.566   2.333  1.00  0.00           H  
HETATM   84  H10 UNL     1       7.075   2.809   0.297  1.00  0.00           H  
HETATM   85  H11 UNL     1       5.249   0.333   1.817  1.00  0.00           H  
HETATM   86  H12 UNL     1       5.523  -1.630  -0.068  1.00  0.00           H  
HETATM   87  H13 UNL     1       6.349  -2.250  -2.235  1.00  0.00           H  
HETATM   88  H14 UNL     1       7.419  -0.839  -1.842  1.00  0.00           H  
HETATM   89  H15 UNL     1       5.657  -0.922  -4.060  1.00  0.00           H  
HETATM   90  H16 UNL     1       6.462   0.517  -3.397  1.00  0.00           H  
HETATM   91  H17 UNL     1       3.683   0.035  -3.375  1.00  0.00           H  
HETATM   92  H18 UNL     1       4.544   1.314  -2.405  1.00  0.00           H  
HETATM   93  H19 UNL     1       3.551  -1.264   1.145  1.00  0.00           H  
HETATM   94  H20 UNL     1       2.550   1.494   1.672  1.00  0.00           H  
HETATM   95  H21 UNL     1       0.192   0.984   2.877  1.00  0.00           H  
HETATM   96  H22 UNL     1      -0.033  -1.138   3.770  1.00  0.00           H  
HETATM   97  H23 UNL     1      -1.626  -0.482   3.357  1.00  0.00           H  
HETATM   98  H24 UNL     1       0.774  -3.171   2.923  1.00  0.00           H  
HETATM   99  H25 UNL     1       0.261  -5.248   1.685  1.00  0.00           H  
HETATM  100  H26 UNL     1      -1.758  -5.411   0.317  1.00  0.00           H  
HETATM  101  H27 UNL     1      -3.309  -3.462   0.158  1.00  0.00           H  
HETATM  102  H28 UNL     1      -2.798  -1.414   1.361  1.00  0.00           H  
HETATM  103  H29 UNL     1       0.461   2.804  -0.348  1.00  0.00           H  
HETATM  104  H30 UNL     1      -2.377   1.846  -1.357  1.00  0.00           H  
HETATM  105  H31 UNL     1      -2.027   3.301  -0.381  1.00  0.00           H  
HETATM  106  H32 UNL     1      -4.864   1.588  -1.867  1.00  0.00           H  
HETATM  107  H33 UNL     1      -6.361   2.761   1.067  1.00  0.00           H  
HETATM  108  H34 UNL     1      -4.214   1.696   2.547  1.00  0.00           H  
HETATM  109  H35 UNL     1      -5.858   2.076   3.144  1.00  0.00           H  
HETATM  110  H36 UNL     1      -6.381  -0.105   3.336  1.00  0.00           H  
HETATM  111  H37 UNL     1      -4.703  -0.587   2.970  1.00  0.00           H  
HETATM  112  H38 UNL     1      -6.826  -1.248   1.410  1.00  0.00           H  
HETATM  113  H39 UNL     1      -5.243  -0.963   0.640  1.00  0.00           H  
HETATM  114  H40 UNL     1      -8.737  -1.024   0.434  1.00  0.00           H  
HETATM  115  H41 UNL     1      -7.790  -2.486  -0.984  1.00  0.00           H  
HETATM  116  H42 UNL     1      -6.613  -1.161  -1.480  1.00  0.00           H  
HETATM  117  H43 UNL     1      -8.038  -0.450  -3.282  1.00  0.00           H  
HETATM  118  H44 UNL     1      -8.234  -2.275  -3.315  1.00  0.00           H  
HETATM  119  H45 UNL     1     -10.403  -0.786  -3.176  1.00  0.00           H  
HETATM  120  H46 UNL     1     -10.214  -2.166  -1.994  1.00  0.00           H  
HETATM  121  H47 UNL     1     -11.707   1.551  -2.392  1.00  0.00           H  
HETATM  122  H48 UNL     1     -12.297  -1.201  -1.862  1.00  0.00           H  
HETATM  123  H49 UNL     1     -12.669  -0.185  -3.166  1.00  0.00           H  
HETATM  124  H50 UNL     1     -13.875   1.780  -1.356  1.00  0.00           H  
HETATM  125  H51 UNL     1     -12.500   2.683  -0.650  1.00  0.00           H  
HETATM  126  H52 UNL     1     -12.455   1.140   1.315  1.00  0.00           H  
HETATM  127  H53 UNL     1     -14.005   1.951   1.100  1.00  0.00           H  
HETATM  128  H54 UNL     1     -14.352  -0.377   1.617  1.00  0.00           H  
HETATM  129  H55 UNL     1     -13.337  -0.943   0.200  1.00  0.00           H  
HETATM  130  H56 UNL     1     -15.224  -0.577  -1.169  1.00  0.00           H  
HETATM  131  H57 UNL     1     -17.468  -0.922   0.404  1.00  0.00           H  
HETATM  132  H58 UNL     1     -16.328   2.605   1.211  1.00  0.00           H  
HETATM  133  H59 UNL     1     -16.066   2.656  -0.588  1.00  0.00           H  
HETATM  134  H60 UNL     1       3.845  -3.187  -0.449  1.00  0.00           H  
HETATM  135  H61 UNL     1       3.072  -3.004   2.307  1.00  0.00           H  
HETATM  136  H62 UNL     1       4.263  -4.103   1.521  1.00  0.00           H  
HETATM  137  H63 UNL     1       2.553  -4.636   1.656  1.00  0.00           H  
HETATM  138  H64 UNL     1       2.124  -4.457  -0.918  1.00  0.00           H  
HETATM  139  H65 UNL     1       7.948   3.732  -1.848  1.00  0.00           H  
HETATM  140  H66 UNL     1      12.239   2.777  -0.298  1.00  0.00           H  
HETATM  141  H67 UNL     1      10.595   2.492  -2.869  1.00  0.00           H  
HETATM  142  H68 UNL     1      12.372   2.887  -2.702  1.00  0.00           H  
HETATM  143  H69 UNL     1      12.763   0.659  -1.692  1.00  0.00           H  
HETATM  144  H70 UNL     1      11.927   0.522  -3.316  1.00  0.00           H  
HETATM  145  H71 UNL     1      10.665   0.162  -0.560  1.00  0.00           H  
HETATM  146  H72 UNL     1       9.753   0.138  -2.119  1.00  0.00           H  
HETATM  147  H73 UNL     1      10.594  -2.064  -2.390  1.00  0.00           H  
HETATM  148  H74 UNL     1      13.990  -2.900  -0.886  1.00  0.00           H  
HETATM  149  H75 UNL     1      12.164  -0.652   0.735  1.00  0.00           H  
HETATM  150  H76 UNL     1      12.267  -2.413   1.083  1.00  0.00           H  
HETATM  151  H77 UNL     1       9.949   5.205   0.409  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    4   78
CONECT    3   79   80   81
CONECT    4    5   82   83
CONECT    5    6   61   84
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   85
CONECT    9   10   13   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   58   93
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   94
CONECT   20   21   28   95
CONECT   21   22   96   97
CONECT   22   23   23   27
CONECT   23   24   98
CONECT   24   25   25   99
CONECT   25   26  100
CONECT   26   27   27  101
CONECT   27  102
CONECT   28   29   29
CONECT   29   30   31
CONECT   30  103
CONECT   31   32  104  105
CONECT   32   33   33
CONECT   33   34   35
CONECT   34  106
CONECT   35   36   39  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   46  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50   51  121
CONECT   50  122  123
CONECT   51   52  124  125
CONECT   52   53  126  127
CONECT   53   54  128  129
CONECT   54   55  130
CONECT   55   56   56   57
CONECT   56  131
CONECT   57  132  133
CONECT   58   59   60  134
CONECT   59  135  136  137
CONECT   60  138
CONECT   61   62   63   63
CONECT   62  139
CONECT   63   64
CONECT   64   65   72  140
CONECT   65   66  141  142
CONECT   66   67  143  144
CONECT   67   68  145  146
CONECT   68   69  147
CONECT   69   70   70   71
CONECT   70  148
CONECT   71  149  150
CONECT   72   73   73   74
CONECT   74  151
END
Download

SMILES for HMDB0038224 (Ornithokinin)

CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O
Download

INCHI for HMDB0038224 (Ornithokinin)

InChI=1S/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/m1/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-THR-8-Leu-bradykininMeSH
Arg-pro-pro-gly-phe-THR-pro-leu-argMeSH
Ornitho-kininMeSH
6-L-Threonine-8-L-leucine-bradykininHMDB
6-L-Threonine-8-L-leucinebradykininHMDB
THR(6)-Leu(8)-bradykininHMDB
Threonyl(6)-leucyl(8)-bradykininHMDB
(2S)-2-{[(2S)-2-({[(2S)-1-[(2S,3R)-2-{[(2S)-2-{[2-({[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoateGenerator
OrnithokininMeSH
Chemical FormulaC48H77N15O11
Average Molecular Weight1040.2189
Monoisotopic Molecular Weight1039.592698381
IUPAC Name(2S)-2-[(Z)-[(2S)-2-[(Z)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-[(Z)-[(2S)-2-[(Z)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid
CAS Registry Number14042-92-3
SMILES
CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/m1/s1
InChI KeyASWVOLDXJJGVLP-JZFIHROJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Phenylalanine or derivatives
  • Leucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP-0.69ALOGPS
logP-3.7ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)12.35ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area431.23 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity291.17 m³·mol⁻¹ChemAxon
Polarizability111.73 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+306.86630932474
DeepCCS[M-H]-305.21330932474
DeepCCS[M-2H]-339.24830932474
DeepCCS[M+Na]+313.02330932474
AllCCS[M+H]+307.732859911
AllCCS[M+H-H2O]+308.632859911
AllCCS[M+NH4]+306.932859911
AllCCS[M+Na]+306.632859911
AllCCS[M-H]-303.632859911
AllCCS[M+Na-2H]-309.132859911
AllCCS[M+HCOO]-315.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Positive-QTOFsplash10-00ei-9523203113-c9041341ff9d96fc664b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Positive-QTOFsplash10-00g0-4942203001-3ce77df097d7985d7eec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Positive-QTOFsplash10-022i-9832111001-a6ea348c3edad5c7d5732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Negative-QTOFsplash10-0kib-4000001009-8b0825003910a9df57ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Negative-QTOFsplash10-0pdi-7001001119-949eb8870c08cf57837a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Negative-QTOFsplash10-0ab9-9000110210-242527d008f9868ee44a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Negative-QTOFsplash10-002s-5301001009-475d98be6e382e133c712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Negative-QTOFsplash10-0fbi-9108705108-df119bd7e082fc1e980e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Negative-QTOFsplash10-0006-9200320110-f107895c7be2e3f5df102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Positive-QTOFsplash10-006x-9131101011-33642a4637a97e0505262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Positive-QTOFsplash10-001i-1910200220-36c2cc91062d993ecd512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Positive-QTOFsplash10-001i-4910231100-9c89a9314204fe3586d12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017467
KNApSAcK IDNot Available
Chemspider ID2339537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3082051
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wittmann J, Steib A, Liebich HG, Schmidt P: Accelerating and retarding effects of dexamethasone on the development of the avian lung. Dev Pharmacol Ther. 1989;12(3):153-61. [PubMed:2541984 ]
  2. Schroeder C, Beug H, Muller-Esterl W: Cloning and functional characterization of the ornithokinin receptor. Recognition of the major kinin receptor antagonist, HOE140, as a full agonist. J Biol Chem. 1997 May 9;272(19):12475-81. [PubMed:9139696 ]
  3. Wittmann J, Schmidt P, Schranner I: Activity of putative pulmonary ornithokallikrein and angiotensin-converting enzyme during the onset of lung respiration in the chick embryo. J Exp Zool Suppl. 1987;1:219-26. [PubMed:3037000 ]
  4. Schroeder C, Breit A, Boning H, Dedio J, Gera L, Stewart J, Muller-Esterl W: Changes in amino-terminal portion of human B2 receptor selectively increase efficacy of synthetic ligand HOE 140 but not of cognate ligand bradykinin. Am J Physiol Heart Circ Physiol. 2003 Jun;284(6):H1924-32. Epub 2003 Feb 6. [PubMed:12574004 ]
  5. Duner T, Conlon JM, Kukkonen JP, Akerman KE, Yan YL, Postlethwait JH, Larhammar D: Cloning, structural characterization and functional expression of a zebrafish bradykinin B2-related receptor. Biochem J. 2002 Jun 15;364(Pt 3):817-24. [PubMed:12049646 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .