BioLiP

PDB

BioLiP

PDB CCD ID:

II2

Number of entries in BioLiP:

Chemical formula:

C20 H15 N3 O2 S

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

InChIKey:

FQQVTDIBUYSVHM-UHFFFAOYSA-N

SMILES:

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

Name:

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

DrugBank:

DB07971

ZINC:

ZINC000000969294

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).