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- ChemComp-PHP: (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: PHP
NameName: (2-phenyl-1-carbobenzyl-oxyvalyl-amino)-ethyl-phosphinic acid

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Chemical information

Composition
Formula: C42H51N4O8P / Number of atoms: 106 / Formula weight: 770.85 / Formal charge: 0
Others

1hos

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PHP / Model coordinates PDB-ID: 1HOS
History
Create componentJul 8, 1999
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 10.04O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)P(=O)(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[P](O)(=O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)OCc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)P(=O)(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[P@@](O)(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)P(=O)([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C42H51N4O8P/c1-29(2)37(45-41(49)53-27-33-21-13-7-14-22-33)39(47)43-35(25-31-17-9-5-10-18-31)55(51,52)36(26-32-19-11-6-12-20-32)44-40(48)38(30(3)4)46-42(50)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-38H,25-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37+,38+/m1/s1

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InChIKey

InChI 1.03NKLAQVJZOVABOV-RNATXAOGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04bis[(1R)-1-{[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name)
OpenEye OEToolkits 1.5.0bis[(1R)-1-[[(2S)-3-methyl-2-phenylmethoxycarbonylamino-butanoyl]amino]-2-phenyl-ethyl]phosphinic acid

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PDB entries

Showing all 1 items

PDB-1hos:
INHIBITION OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE BY A C2-SYMMETRIC PHOSPHINATE SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS

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