Chemical Components in the PDB

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CJH : Summary

Code

CJH

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide
OpenEye OEToolkits 1.5.0 (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxy-but-2-enamide

Formula

C19 H18 N2 O3

Formal charge

0

Molecular weight

322.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#C\C(=C(\O)C)C(=O)Nc2ccc(c1cc(OCC)ccc1)cc2
SMILES CACTVS 3.341 CCOc1cccc(c1)c2ccc(NC(=O)C(C#N)=C(C)O)cc2
SMILES OpenEye OEToolkits 1.5.0 CCOc1cccc(c1)c2ccc(cc2)NC(=O)C(=C(C)O)C#N
Canonical SMILES CACTVS 3.341 CCOc1cccc(c1)c2ccc(NC(=O)\C(C#N)=C(\C)O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1cccc(c1)c2ccc(cc2)NC(=O)/C(=C(/C)\O)/C#N

IUPAC InChI

InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-

IUPAC InChI key

RPILZQUCBKIPAZ-AQTBWJFISA-N
CJH

wwPDB Information

Atom count

42 (24 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