Chemical Components in the PDB

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4GD : Summary

Code

4GD

One-letter code

X

Molecule name

N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.9.2 N-(5-methyl-2-phenyl-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C17 H14 N6 O

Formal charge

0

Molecular weight

318.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4
SMILES CACTVS 3.385 Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4
Canonical SMILES CACTVS 3.385 Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4

IUPAC InChI

InChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24)

IUPAC InChI key

MCBSZIDQUDBWTG-UHFFFAOYSA-N
4GD

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned