Chemical Components in the PDB

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1FJ : Summary

Code

1FJ

One-letter code

X

Molecule name

N-(2,3-dimethylphenyl)-5-oxo-1-thioxo-1,5-dihydro-2lambda~4~-[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,3-dimethylphenyl)-5-oxo-1-thioxo-1,5-dihydro-2lambda~4~-[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-carboxamide

Formula

C17 H13 N3 O2 S3

Formal charge

0

Molecular weight

387.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N=C1C(=SC(=S)N1c2ccsc23)C(=O)Nc4cccc(c4C)C
SMILES CACTVS 3.370 Cc1cccc(NC(=O)C2=[SH]C(=S)N3c4ccsc4C(=O)N=C23)c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1C)NC(=O)C2=SC(=S)N3C2=NC(=O)c4c3ccs4
Canonical SMILES CACTVS 3.370 Cc1cccc(NC(=O)C2=[SH]C(=S)N3c4ccsc4C(=O)N=C23)c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1C)NC(=O)C2=SC(=S)N3C2=NC(=O)c4c3ccs4

IUPAC InChI

InChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7,25H,1-2H3,(H,18,22)

IUPAC InChI key

VIHRSJTXZNMXKA-UHFFFAOYSA-N
1FJ

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-16

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned