Chemical Components in the PDB

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CIH : Summary

Code

CIH

One-letter code

X

Molecule name

(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide

Systematic names

ProgramVersionName
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

Formula

C17 H12 Cl2 N2 O2

Formal charge

0

Molecular weight

347.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(/C#N)=C(\O)C
SMILES CACTVS 3.341 CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
SMILES OpenEye OEToolkits 1.5.0 CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O
Canonical SMILES CACTVS 3.341 C/C(O)=C(C#N)/C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)/O

IUPAC InChI

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-

IUPAC InChI key

DDSLONVJHZPSBB-UVTDQMKNSA-N
CIH

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned