Chemical Components in the PDB

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1FJ : Summary

Code

1FJ

One-letter code

X

Molecule name

~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide

Formula

C17 H13 N3 O2 S3

Formal charge

0

Molecular weight

387.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2
Canonical SMILES CACTVS 3.385 Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2

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/h3-7H,1-2H3,(H,18,22)(H,19,21)

IUPAC InChI key

OGJLQYYUYMBXNU-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

2020-02-12

Status

Released

Obsoleted

Not Assigned