Chemical Components in the PDB

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KK7 : Summary

Code

KK7

One-letter code

X

Molecule name

N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Formula

C15 H13 N5 O

Formal charge

0

Molecular weight

279.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3
SMILES CACTVS 3.385 Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3
Canonical SMILES CACTVS 3.385 Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3

IUPAC InChI

InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21)

IUPAC InChI key

KMUXXLWWJGMJFW-UHFFFAOYSA-N
KK7

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-13

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned