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- ChemComp-PP8: 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-M... -

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Basic information

EntryDatabase: PDB chemical components / ID: PP8
NameName: 2-[(1R)-1-(N-(3-methylbutanoyl)-L-valyl-L-asparaginyl)-amino)-3-methylbutyl]hydroxyphosphinyloxy]-3-phenylpropanoic acid methylester

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Chemical information

Composition
Formula: C29H47N4O9P / Number of atoms: 90 / Formula weight: 626.679 / Formal charge: 0
Others

1bxq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PP8 / Model coordinates PDB-ID: 1BXQ
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(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)CC(=O)N)C(C)C)CC(C)C
CACTVS 3.341COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)CC(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)OC

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C29H47N4O9P/c1-17(2)13-24(35)32-26(19(5)6)28(37)31-21(16-23(30)34)27(36)33-25(14-18(3)4)43(39,40)42-22(29(38)41-7)15-20-11-9-8-10-12-20/h8-12,17-19,21-22,25-26H,13-16H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)(H,39,40)/t21-,22-,25+,26-/m0/s1

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InChIKey

InChI 1.03SGKZZKPYLILTJX-RLBRRGQKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-methylbutanoyl)-L-valyl-N~1~-{(1R)-1-[(S)-[(1S)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-aspartamide
OpenEye OEToolkits 1.5.0[(1R)-1-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butyl]-[(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-phosphinic acid

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PDB entries

Showing all 1 items

PDB-1bxq:
ACID PROTEINASE (PENICILLOPEPSIN) COMPLEX WITH PHOSPHONATE INHIBITOR.

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