Chemical Components in the PDB

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0JQ : Summary

Code

0JQ

One-letter code

X

Molecule name

2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol
OpenEye OEToolkits 1.7.6 2-[1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methyl-pyridin-2-yl]piperidin-4-yl]propan-2-ol

Formula

C24 H30 N4 O3

Formal charge

0

Molecular weight

422.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3cc(c1c2cc(OC)c(OC)cc2nnc1)cc(c3N4CCC(CC4)C(O)(C)C)C
SMILES CACTVS 3.370 COc1cc2nncc(c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCC(CC2)C(C)(C)O)c3cnnc4c3cc(c(c4)OC)OC
Canonical SMILES CACTVS 3.370 COc1cc2nncc(c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCC(CC2)C(C)(C)O)c3cnnc4c3cc(c(c4)OC)OC

IUPAC InChI

InChI=1S/C24H30N4O3/c1-15-10-16(13-25-23(15)28-8-6-17(7-9-28)24(2,3)29)19-14-26-27-20-12-22(31-5)21(30-4)11-18(19)20/h10-14,17,29H,6-9H2,1-5H3

IUPAC InChI key

PPAWFHDEPAUENY-UHFFFAOYSA-N
0JQ

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-26

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned