Chemical Components in the PDB

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RCW : Summary

Code

RCW

One-letter code

X

Molecule name

4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline

Formula

C8 H7 Br N4

Formal charge

0

Molecular weight

239.072 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(Br)cc1c2[nH]cnn2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)c2[nH]cnn2)N
Canonical SMILES CACTVS 3.385 Nc1ccc(Br)cc1c2[nH]cnn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)c2[nH]cnn2)N

IUPAC InChI

InChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)

IUPAC InChI key

OCWUWXKYIUUICS-UHFFFAOYSA-N
RCW

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned