Chemical Components in the PDB

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II2 : Summary

Code

II2

One-letter code

X

Molecule name

5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.6.1 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione

Formula

C20 H15 N3 O2 S

Formal charge

0

Molecular weight

361.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1ccc(cc1C(=O)N2c4ccc(Sc3ccc(N)cc3)cc4)N
SMILES CACTVS 3.352 Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1
SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N
Canonical SMILES CACTVS 3.352 Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N

IUPAC InChI

InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2

IUPAC InChI key

FQQVTDIBUYSVHM-UHFFFAOYSA-N
II2

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned