Chemical Components in the PDB

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7RI : Summary

Code

7RI

One-letter code

X

Molecule name

5-bromanyl-N-methyl-1H-indazole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-bromanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide

Formula

C9 H8 Br N3 O

Formal charge

0

Molecular weight

254.083 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1n[nH]c2ccc(Br)cc12
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1c2cc(ccc2[nH]n1)Br
Canonical SMILES CACTVS 3.385 CNC(=O)c1n[nH]c2ccc(Br)cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1c2cc(ccc2[nH]n1)Br

IUPAC InChI

InChI=1S/C9H8BrN3O/c1-11-9(14)8-6-4-5(10)2-3-7(6)12-13-8/h2-4H,1H3,(H,11,14)(H,12,13)

IUPAC InChI key

LZKFBFNVDKRHMH-UHFFFAOYSA-N
7RI

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-23

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned