BioLiP

PDB

BioLiP

PDB CCD ID:

48K

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O3 S

InChI:

InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/b17-13-

InChIKey:

CZOHIJSWNBOVJE-LGMDPLHJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CN(C)CCNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3NC2=O
CACTVS 3.370	CN(C)CCN[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1
CACTVS 3.370	CN(C)CCN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
OpenEye OEToolkits 1.7.2	CN(C)CCNS(=O)(=O)c1ccc(cc1)N/C=C\2/c3ccccc3NC2=O
ACDLabs 12.01	O=S(=O)(NCCN(C)C)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O

Name:

N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide

ChEMBL:

CHEMBL1964248

ZINC:

ZINC000013470494

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).