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- ChemComp-12G: {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 12G
NameName: {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

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Chemical information

Composition
Formula: C25H17Cl2NO5 / Number of atoms: 50 / Formula weight: 482.312 / Formal charge: 0
Others

4ibc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 12G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IBC
History
Create componentDec 11, 2012
Initial releaseMar 19, 2014
External linksUniChem / ChemSpider / 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

ACDLabs 12.01Clc1ccccc1C(=O)C3=C(O)C(=O)N(c2ccc(cc2)CC(=O)O)C3c4ccccc4Cl
CACTVS 3.370OC(=O)Cc1ccc(cc1)N2[CH](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.370OC(=O)Cc1ccc(cc1)N2[C@@H](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)[C@H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl

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InChI

InChI 1.03InChI=1S/C25H17Cl2NO5/c26-18-7-3-1-5-16(18)22-21(23(31)17-6-2-4-8-19(17)27)24(32)25(33)28(22)15-11-9-14(10-12-15)13-20(29)30/h1-12,22,32H,13H2,(H,29,30)/t22-/m0/s1

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InChIKey

InChI 1.03PDDRNBYLNRVKJE-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
OpenEye OEToolkits 1.7.62-[4-[(2R)-2-(2-chlorophenyl)-3-(2-chlorophenyl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]phenyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4ibc:
Ebola virus VP35 bound to small molecule

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