12G

{4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

Created:	2012-12-11
Last modified:	2014-03-19

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1 entries where 12G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	18

2D diagram of 12G

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Chemical Component Summary
Name	{4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[(2R)-2-(2-chlorophenyl)-3-(2-chlorophenyl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]phenyl]ethanoic acid
Formula	C₂₅ H₁₇ Cl₂ N O₅
Molecular Weight	482.312
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1C(=O)C3=C(O)C(=O)N(c2ccc(cc2)CC(=O)O)C3c4ccccc4Cl
SMILES	CACTVS	3.370	OC(=O)Cc1ccc(cc1)N2[CH](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl
Canonical SMILES	CACTVS	3.370	OC(=O)Cc1ccc(cc1)N2[C@@H](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)[C@H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	PDDRNBYLNRVKJE-QFIPXVFZSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.