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- ChemComp-XOU: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylph... -

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Basic information

EntryDatabase: PDB chemical components / ID: XOU
NameName: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid

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Chemical information

Composition
Formula: C32H30N2O4S / Number of atoms: 69 / Formula weight: 538.657 / Formal charge: 0
Others

6c81
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XOU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C81
History
Create componentJan 24, 2018
Modify nameNov 5, 2019
Initial releaseMay 5, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CSCc4ccccc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CSCc4ccccc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1

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InChIKey

InChI 1.03DCCZUUDOXXRWAG-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine
OpenEye OEToolkits 2.0.6(2~{R})-2-[[(4-methylphenyl)methyl-(4-phenylphenyl)carbonyl-carbamoyl]amino]-3-(phenylmethylsulfanyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-6uvd:
Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid

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