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Summary Geometry Related PDB entries

12G

Summary

Name:	{4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
Formula:	C25 H17 Cl2 N O5
Formal charge:	0
Formula weight:	482.312 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	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	1.7.6	2-[4-[(2R)-2-(2-chlorophenyl)-3-(2-chlorophenyl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]phenyl]ethanoic acid

Chemical Descriptors

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

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PDB entries from 2024-11-06

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