Chemical Components in the PDB

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A42 : Summary

Code

A42

One-letter code

X

Molecule name

1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
OpenEye OEToolkits 1.5.0 3-(5-chloro-2,4-dimethoxy-phenyl)-1-(5-cyanopyrazin-2-yl)urea

Formula

C14 H12 Cl N5 O3

Formal charge

0

Molecular weight

333.73 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC
SMILES CACTVS 3.341 COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC
Canonical SMILES CACTVS 3.341 COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC

IUPAC InChI

InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)

IUPAC InChI key

URQYPXQXSVUVRG-UHFFFAOYSA-N
A42

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

2007-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned