Chemical Components in the PDB

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PWX : Summary

Code

PWX

One-letter code

X

Molecule name

7-chloro-1-methyl-1H-benzimidazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-chloro-1-methyl-1H-benzimidazol-2-amine
OpenEye OEToolkits 2.0.7 7-chloranyl-1-methyl-benzimidazol-2-amine

Formula

C8 H8 Cl N3

Formal charge

0

Molecular weight

181.622 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc2nc(N)n(C)c12
SMILES CACTVS 3.385 Cn1c(N)nc2cccc(Cl)c12
SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cccc2Cl)nc1N
Canonical SMILES CACTVS 3.385 Cn1c(N)nc2cccc(Cl)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cccc2Cl)nc1N

IUPAC InChI

InChI=1S/C8H8ClN3/c1-12-7-5(9)3-2-4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11)

IUPAC InChI key

SXLPXHZFEJYXBB-UHFFFAOYSA-N
PWX

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-31

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned