Chemical Components in the PDB

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N5B : Summary

Code

N5B

One-letter code

X

Molecule name

N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide
OpenEye OEToolkits 1.5.0 N-(5-cyclopropyl-2H-pyrazol-3-yl)benzamide

Formula

C13 H13 N3 O

Formal charge

0

Molecular weight

227.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(nn1)C2CC2)c3ccccc3
SMILES CACTVS 3.341 O=C(Nc1[nH]nc(c1)C2CC2)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)Nc2cc(n[nH]2)C3CC3
Canonical SMILES CACTVS 3.341 O=C(Nc1[nH]nc(c1)C2CC2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)Nc2cc(n[nH]2)C3CC3

IUPAC InChI

InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)

IUPAC InChI key

LUCORKWTQSQFFU-UHFFFAOYSA-N
N5B

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned