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- ChemComp-6XO: (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XO
NameName: (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

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Chemical information

Composition
Formula: C24H38N3O7P / Number of atoms: 73 / Formula weight: 511.548 / Formal charge: 0
Others

5lif

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LIF
History
Create componentJul 15, 2016
Initial releaseDec 21, 2016
External linksUniChem / ChemSpider / 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

CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(O)=O
OpenEye OEToolkits 2.0.5CC(C)CC(C(=O)NC(CC1CCCCC1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(O)=O
OpenEye OEToolkits 2.0.5CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C24H38N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1

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InChIKey

InChI 1.03XUMUUEQXPBWJGZ-SFTDATJTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-5lif:
Thermolysin in complex with inhibitor

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