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Summary Geometry Related PDB entries

CIH

Summary

Name:	(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide
Formula:	C17 H12 Cl2 N2 O2
Formal charge:	0
Formula weight:	347.195 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide
OpenEye OEToolkits	1.5.0	(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(/C#N)=C(\O)C
SMILES_CANONICAL	CACTVS	3.341	C/C(O)=C(C#N)/C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
SMILES	CACTVS	3.341	CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)/O
SMILES	OpenEye OEToolkits	1.5.0	CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O
InChI	InChI	1.03	InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
InChIKey	InChI	1.03	DDSLONVJHZPSBB-UVTDQMKNSA-N

218853

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