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- ChemComp-X0D: (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: X0D
NameName: (R)-2-(3-(3-((2,4-difluoropenyl)ethynyl)benzoyl)-3-propylureido)-3-(isobutylthio) propanoic acid

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Chemical information

Composition
Formula: C26H28F2N2O4S / Number of atoms: 63 / Formula weight: 502.573 / Formal charge: 0
Others

4c52

Type: non-polymer / PDB classification: HETAIN / Three letter code: X0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C52
History
Create componentSep 10, 2013
Create componentOct 9, 2013
Initial releaseFeb 5, 2014
Modify descriptorSep 5, 2014
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 12.01Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1
CACTVS 3.385CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
OpenEye OEToolkits 1.9.2CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
OpenEye OEToolkits 1.9.2CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1

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InChIKey

InChI 1.03KBNODIQMRDIBMX-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[{3-[(2,4-difluorophenyl)ethynyl]benzoyl}(propyl)carbamoyl]-S-(2-methylpropyl)-L-cysteine
OpenEye OEToolkits 1.9.2(2R)-2-[[[3-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]phenyl]carbonyl-propyl-carbamoyl]amino]-3-(2-methylpropylsulfanyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-4c52:
Crystal structure of Bcl-xL in complex with benzoylurea compound (39b)

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