Chemical Components in the PDB

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JY4 : Summary

Code

JY4

One-letter code

X

Molecule name

7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline

Systematic names

ProgramVersionName
ACDLabs 12.01 7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline
OpenEye OEToolkits 2.0.6 7,8-dimethoxy-1-methyl-2~{H}-pyrazolo[3,4-c]cinnoline

Formula

C12 H12 N4 O2

Formal charge

0

Molecular weight

244.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23c1c(cc(c(c1)OC)OC)nnc2nnc3C
SMILES CACTVS 3.385 COc1cc2nnc3n[nH]c(C)c3c2cc1OC
SMILES OpenEye OEToolkits 2.0.6 Cc1c2c3cc(c(cc3nnc2n[nH]1)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2nnc3n[nH]c(C)c3c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2c3cc(c(cc3nnc2n[nH]1)OC)OC

IUPAC InChI

InChI=1S/C12H12N4O2/c1-6-11-7-4-9(17-2)10(18-3)5-8(7)14-16-12(11)15-13-6/h4-5H,1-3H3,(H,13,15,16)

IUPAC InChI key

NOAZBIGPIKIKDQ-UHFFFAOYSA-N
JY4

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-17

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned