Chemical Components in the PDB

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GV8 : Summary

Code

GV8

One-letter code

X

Molecule name

8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine

Formula

C23 H18 N4 O3 S

Formal charge

0

Molecular weight

430.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35
SMILES OpenEye OEToolkits 2.0.6 Cc1coc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5S(=O)(=O)C
Canonical SMILES CACTVS 3.385 Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1coc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5S(=O)(=O)C

IUPAC InChI

InChI=1S/C23H18N4O3S/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3

IUPAC InChI key

OTFZEDIHBPYVKA-UHFFFAOYSA-N
GV8

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-11

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned