Chemical Components in the PDB

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0JK : Summary

Code

0JK

One-letter code

X

Molecule name

5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
OpenEye OEToolkits 1.7.6 5-phenyl-3-(quinolin-6-ylmethyl)-6,7-dihydro-[1,2,3]triazolo[4,5-c]pyridin-4-one

Formula

C21 H17 N5 O

Formal charge

0

Molecular weight

355.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4c1c(nnn1Cc3cc2cccnc2cc3)CCN4c5ccccc5
SMILES CACTVS 3.370 O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn5)C2=O
Canonical SMILES CACTVS 3.370 O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn5)C2=O

IUPAC InChI

InChI=1S/C21H17N5O/c27-21-20-19(10-12-25(21)17-6-2-1-3-7-17)23-24-26(20)14-15-8-9-18-16(13-15)5-4-11-22-18/h1-9,11,13H,10,12,14H2

IUPAC InChI key

ZSFSLLGRLMODAE-UHFFFAOYSA-N
0JK

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-23

Last modified at

2012-05-25

Status

Released

Obsoleted

Not Assigned