Chemical Components in the PDB

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JZO : Summary

Code

JZO

One-letter code

X

Molecule name

4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one

Systematic names

ProgramVersionName
ACDLabs 11.02 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-(quinoxalin-6-yl)-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 1.6.1 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-pyrazol-3-one

Formula

C21 H20 N4 O2

Formal charge

0

Molecular weight

360.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c4cccc(c4)COC
SMILES CACTVS 3.352 COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3
SMILES OpenEye OEToolkits 1.7.0 CN1C(=C(C(=O)N1C)c2cccc(c2)COC)c3ccc4c(c3)nccn4
Canonical SMILES CACTVS 3.352 COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1C(=C(C(=O)N1C)c2cccc(c2)COC)c3ccc4c(c3)nccn4

IUPAC InChI

InChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3

IUPAC InChI key

OWJLLMXRMBEWIM-UHFFFAOYSA-N
JZO

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned