Chemical Components in the PDB

pdbe.org/chem
spacer

928 : Summary

Code

928

One-letter code

X

Molecule name

5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
OpenEye OEToolkits 1.5.0 5-amino-1-(4-chlorophenyl)pyrazole-4-carbonitrile

Formula

C10 H7 Cl N4

Formal charge

0

Molecular weight

218.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc(n1ncc(C#N)c1N)cc2
SMILES CACTVS 3.341 Nc1n(ncc1C#N)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2c(c(cn2)C#N)N)Cl
Canonical SMILES CACTVS 3.341 Nc1n(ncc1C#N)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2c(c(cn2)C#N)N)Cl

IUPAC InChI

InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

IUPAC InChI key

WIWSALMJHPGFDY-UHFFFAOYSA-N
928

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned