Chemical Components in the PDB

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V60 : Summary

Code

V60

One-letter code

X

Molecule name

~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide

Formula

C8 H13 N3 O

Formal charge

0

Molecular weight

167.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CNC(=O)c1cc[nH]n1
SMILES OpenEye OEToolkits 2.0.7 CC(C)CNC(=O)c1cc[nH]n1
Canonical SMILES CACTVS 3.385 CC(C)CNC(=O)c1cc[nH]n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)CNC(=O)c1cc[nH]n1

IUPAC InChI

InChI=1S/C8H13N3O/c1-6(2)5-9-8(12)7-3-4-10-11-7/h3-4,6H,5H2,1-2H3,(H,9,12)(H,10,11)

IUPAC InChI key

GXCQKWVJCHWJQZ-UHFFFAOYSA-N
V60

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-22

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned