Chemical Components in the PDB

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JY7 : Summary

Code

JY7

One-letter code

X

Molecule name

8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline

Systematic names

ProgramVersionName
ACDLabs 12.01 8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline
OpenEye OEToolkits 2.0.6 8-fluoranyl-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)pyrazolo[3,4-c]cinnoline

Formula

C17 H14 F N5 O

Formal charge

0

Molecular weight

323.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nc3n(nc(c3c2cc(cc(c12)OC)F)c4ccncc4C)C
SMILES CACTVS 3.385 COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23
SMILES OpenEye OEToolkits 2.0.6 Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F
Canonical SMILES CACTVS 3.385 COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F

IUPAC InChI

InChI=1S/C17H14FN5O/c1-9-8-19-5-4-11(9)16-14-12-6-10(18)7-13(24-3)15(12)20-21-17(14)23(2)22-16/h4-8H,1-3H3

IUPAC InChI key

BEHIYTQDLXFKJV-UHFFFAOYSA-N
JY7

wwPDB Information

Atom count

38 (24 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