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- ChemComp-PP4: METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDR... -

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Basic information

EntryDatabase: PDB chemical components / ID: PP4
NameName: methyl (2S)-[1-((N-formyl)-L-valyl)amino-2-(2-naphthyl)ethyl)hydroxyphosphinyloxy]-3-phenyl propanoate

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Chemical information

Composition
Formula: C28H32N2O7P / Number of atoms: 70 / Formula weight: 539.537 / Formal charge: -1
Others

2web

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PP4 / Model coordinates PDB-ID: 2WEB
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=CNC(C(=O)NC(Cc2cc1ccccc1cc2)P([O-])(=O)OC(C(=O)OC)Cc3ccccc3)C(C)C
CACTVS 3.341COC(=O)[CH](Cc1ccccc1)O[P]([O-])(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)[CH](NC=O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccc2ccccc2c1)P(=O)([O-])OC(Cc3ccccc3)C(=O)OC)NC=O

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](NC=O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)[P@@](=O)([O-])O[C@@H](Cc3ccccc3)C(=O)OC)NC=O

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InChI

InChI 1.03InChI=1S/C28H33N2O7P/c1-19(2)26(29-18-31)27(32)30-25(17-21-13-14-22-11-7-8-12-23(22)15-21)38(34,35)37-24(28(33)36-3)16-20-9-5-4-6-10-20/h4-15,18-19,24-26H,16-17H2,1-3H3,(H,29,31)(H,30,32)(H,34,35)/p-1/t24-,25+,26-/m0/s1

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InChIKey

InChI 1.03SBIPQEWAZQAMRY-NXCFDTQHSA-M

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R)-1-{[(1S)-1-benzyl-2-methoxy-2-oxoethoxy]phosphinato}-2-naphthalen-2-ylethyl]-N~2~-formyl-L-valinamide
OpenEye OEToolkits 1.5.0[(1R)-1-[[(2S)-2-formamido-3-methyl-butanoyl]amino]-2-naphthalen-2-yl-ethyl]-[(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-phosphinate

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PDB entries

Showing all 1 items

PDB-2web:
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT

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