Chemical Components in the PDB

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A1AP7 : Summary

Code

A1AP7

One-letter code

X

Molecule name

4-(4-methyl-1H-pyrazol-5-yl)pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-methyl-1H-pyrazol-5-yl)pyridine
OpenEye OEToolkits 2.0.7 4-(4-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 Cc1cn[NH]c1c1ccncc1
SMILES CACTVS 3.385 Cc1cn[nH]c1c2ccncc2
SMILES OpenEye OEToolkits 2.0.7 Cc1cn[nH]c1c2ccncc2
Canonical SMILES CACTVS 3.385 Cc1cn[nH]c1c2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cn[nH]c1c2ccncc2

IUPAC InChI

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

IUPAC InChI key

DIJNPLGAABOOQW-UHFFFAOYSA-N
A1AP7

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

2024-04-29

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned