Chemical Components in the PDB

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MDY : Summary

Code

MDY

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H15 Cl N2 O3

Formal charge

0

Molecular weight

342.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1NC(=O)C(/C#N)=C(\O)C)c2ccccc2OC
SMILES CACTVS 3.341 COc1ccccc1c2ccc(NC(=O)C(C#N)=C(C)O)c(Cl)c2
SMILES OpenEye OEToolkits 1.5.0 CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)O
Canonical SMILES CACTVS 3.341 COc1ccccc1c2ccc(NC(=O)\C(C#N)=C(\C)O)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C(\C#N)/C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)/O

IUPAC InChI

InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-

IUPAC InChI key

YUDQXOMZBLEWBH-KAMYIIQDSA-N
MDY

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned