Chemical Components in the PDB

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J58 : Summary

Code

J58

One-letter code

X

Molecule name

3-bromanyl-2~{H}-indazol-5-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-bromanyl-2~{H}-indazol-5-amine

Formula

C7 H6 Br N3

Formal charge

0

Molecular weight

212.047 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc2n[nH]c(Br)c2c1
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1N)c([nH]n2)Br
Canonical SMILES CACTVS 3.385 Nc1ccc2n[nH]c(Br)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1N)c([nH]n2)Br

IUPAC InChI

InChI=1S/C7H6BrN3/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,9H2,(H,10,11)

IUPAC InChI key

AOKHRTSXJINPPJ-UHFFFAOYSA-N
J58

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-25

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned