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Summary Geometry Related PDB entries

AZ7

Summary

Name:	(3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL-2-YL)BUTANOIC ACID
Formula:	C17 H13 Cl3 N2 O2
Formal charge:	0
Formula weight:	383.656 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-(4-chlorophenyl)-4-(5,7-dichloro-1H-benzimidazol-2-yl)butanoic acid
OpenEye OEToolkits	1.9.2	(3S)-4-[5,7-bis(chloranyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C(CC(=O)O)Cc3nc2cc(Cl)cc(Cl)c2n3
InChI	InChI	1.03	InChI=1S/C17H13Cl3N2O2/c18-11-3-1-9(2-4-11)10(6-16(23)24)5-15-21-14-8-12(19)7-13(20)17(14)22-15/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24)/t10-/m0/s1
InChIKey	InChI	1.03	WMLLAHSMFYNLLO-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@H](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)C[CH](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1[C@@H](Cc2[nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(Cc2[nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl

227344

PDB entries from 2024-11-13

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