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- ChemComp-RXP: 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-IN... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXP
NameName: 1-benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-carbamoyl-2-(1H-indol-3-yl)-ethylcarbamoyl]-5-phenyl-pentyl}-phosphinic acid

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Chemical information

Composition
Formula: C39H43N4O6P / Number of atoms: 93 / Formula weight: 694.756 / Formal charge: 0
Others

1hv5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RXP / Model coordinates PDB-ID: 1HV5
History
Create componentJan 15, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / ZINC / 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 10.04O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)CC(C(=O)NC(C(=O)N)Cc4c3ccccc3nc4)CCCc5ccccc5
CACTVS 3.341NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCc3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCC(CP(=O)(C(Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@@H](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC[C@H](C[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N

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InChI

InChI 1.03InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1

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InChIKey

InChI 1.03YQEMFOGNUTYMTJ-JNBVYXHXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-[(2S)-2-{[(S)-[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide
OpenEye OEToolkits 1.5.0[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]carbamoyl]-5-phenyl-pentyl]-[(1S)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphinic acid

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PDB entries

Showing all 1 items

PDB-1hv5:
CRYSTAL STRUCTURE OF THE STROMELYSIN-3 (MMP-11) CATALYTIC DOMAIN COMPLEXED WITH A PHOSPHINIC INHIBITOR

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