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- ChemComp-QHS: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHS
NameName: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid

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Chemical information

Composition
Formula: C32H36N2O6S / Number of atoms: 77 / Formula weight: 576.703 / Formal charge: 0
Others

6uvf

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UVF
History
Create componentNov 4, 2019
Modify nameNov 5, 2019
Initial releaseMay 5, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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(CS(CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(cc2)c3ccccc3)=O)Cc4ccc(cc4)C
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CS(=O)(=O)CC4CCCCC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC4CCCCC4)C(=O)O

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InChI

InChI 1.03InChI=1S/C32H36N2O6S/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)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1

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InChIKey

InChI 1.03TZBNSZNCLWFKOH-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-[(cyclohexylmethyl)sulfonyl]-L-alanine
OpenEye OEToolkits 2.0.7(2~{R})-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylphenyl)carbonyl-carbamoyl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-6uvf:
Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid

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