BioLiP

PDB

BioLiP

PDB CCD ID:

LS1

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O3 S

InChI:

InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-

InChIKey:

IKASAFLVQIJQOK-UVTDQMKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3NC2=O
ACDLabs 10.04	O=S(=O)(NC)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O
CACTVS 3.341	CN[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1
OpenEye OEToolkits 1.5.0	CNS(=O)(=O)c1ccc(cc1)N\C=C/2\c3ccccc3NC2=O
CACTVS 3.341	CN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1

Name:

N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

ChEMBL:

CHEMBL1234085

DrugBank:

DB08122

ZINC:

ZINC000010254749

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).