Chemical Components in the PDB

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D8G : Summary

Code

D8G

One-letter code

X

Molecule name

6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

Formula

C17 H14 F N3 O S

Formal charge

0

Molecular weight

327.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C
SMILES CACTVS 3.341 Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F
Canonical SMILES CACTVS 3.341 Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F

IUPAC InChI

InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3

IUPAC InChI key

IEWYEWDDQWYJLU-UHFFFAOYSA-N
D8G

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned