Chemical Components in the PDB

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KK8 : Summary

Code

KK8

One-letter code

X

Molecule name

N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide

Systematic names

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

Formula

C22 H18 N6 O

Formal charge

0

Molecular weight

382.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c3cc(c1nncn1C2CC2)ccc3)C(c4nccc(c4)c5cnccc5)=O
SMILES CACTVS 3.385 O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5
Canonical SMILES CACTVS 3.385 O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5

IUPAC InChI

InChI=1S/C22H18N6O/c29-22(20-12-15(8-10-24-20)17-4-2-9-23-13-17)26-18-5-1-3-16(11-18)21-27-25-14-28(21)19-6-7-19/h1-5,8-14,19H,6-7H2,(H,26,29)

IUPAC InChI key

SZZKJPNBENKCOL-UHFFFAOYSA-N
KK8

wwPDB Information

Atom count

47 (29 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