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- ChemComp-PHV: N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: PHV
NameName: N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide

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Chemical information

Composition
Formula: C33H40N3O8P / Number of atoms: 85 / Formula weight: 637.66 / Formal charge: 0
Others

1h8i

PHQ

00O

PRO

02F

Type: peptide-like / PDB classification: HETAIN / Three letter code: PHV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1H8I / Subcomponent: PHQ, 00O, PRO, 02F
History
Create componentMar 21, 2011
Modify subcomponent listApr 6, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(CCCOC)P(=O)(O)O)C4N(C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)CCC4
CACTVS 3.370COCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)=O
OpenEye OEToolkits 1.7.0COCCCC(NC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)=O
OpenEye OEToolkits 1.7.0COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C33H40N3O8P/c1-43-22-12-20-28(45(40,41)42)34-31(37)27-19-11-21-36(27)32(38)30(35-33(39)44-23-24-13-5-2-6-14-24)29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-18,27-30H,11-12,19-23H2,1H3,(H,34,37)(H,35,39)(H2,40,41,42)/t27-,28-,30+/m0/s1

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InChIKey

InChI 1.03RQOYKJRZXWFGEE-TWLDFKIOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
OpenEye OEToolkits 1.7.0[(1S)-1-[[(2S)-1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methoxy-butyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-1h8i:
X-ray crystal structure of human alpha-thrombin with a tripeptide phosphonate inhibitor.

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