Chemical Components in the PDB

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VRM : Summary

Code

VRM

One-letter code

X

Molecule name

3-(3-methyl-1H-pyrazol-5-yl)pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3-methyl-1H-pyrazol-5-yl)pyridine
OpenEye OEToolkits 2.0.7 3-(3-methyl-1~{H}-pyrazol-5-yl)pyridine

Formula

C9 H9 N3

Formal charge

0

Molecular weight

159.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(C)nn1)c2cnccc2
SMILES CACTVS 3.385 Cc1cc([nH]n1)c2cccnc2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc([nH]n1)c2cccnc2
Canonical SMILES CACTVS 3.385 Cc1cc([nH]n1)c2cccnc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc([nH]n1)c2cccnc2

IUPAC InChI

InChI=1S/C9H9N3/c1-7-5-9(12-11-7)8-3-2-4-10-6-8/h2-6H,1H3,(H,11,12)

IUPAC InChI key

CGQOLRWLPQPKLV-UHFFFAOYSA-N
VRM

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-11

Last modified at

2021-01-15

Status

Released

Obsoleted

Not Assigned