BioLiP

PDB

BioLiP

PDB CCD ID:

K88

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O3 S

InChI:

InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-

InChIKey:

LOGJQOUIVKBFGH-YBEGLDIGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc3cc4c([nH]3)CCCC4)C(=O)N2
OpenEye OEToolkits 1.6.1	CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c3cc4c([nH]3)CCCC4)/C(=O)N2
ACDLabs 10.04	O=S(=O)(c1cc\2c(cc1)NC(=O)C/2=C/c3cc4c(n3)CCCC4)N(C)C
CACTVS 3.352	CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=C\c3[nH]c4CCCCc4c3)/c2c1
CACTVS 3.352	CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2c1

Name:

(3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE

ChEMBL:

CHEMBL605003

DrugBank:

DB08039

ZINC:

ZINC000003875028

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).