Chemical Components in the PDB

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03K : Summary

Code

03K

One-letter code

X

Molecule name

N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
OpenEye OEToolkits 1.7.0 N4-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

Formula

C14 H14 N4 O2

Formal charge

0

Molecular weight

270.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3
Canonical SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3

IUPAC InChI

InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)

IUPAC InChI key

HGEJNHUGVPFHIF-UHFFFAOYSA-N
03K

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-05

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned