BioLiP

PDB

BioLiP

PDB CCD ID:

SBB

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O3 S

InChI:

InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1

InChIKey:

FSRPBGBMEKDSIJ-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2
CACTVS 3.341	CC[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2
OpenEye OEToolkits 1.5.0	CC[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3
OpenEye OEToolkits 1.5.0	CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3
ACDLabs 10.04	O=S(=O)(N)c1ccc(cc1)C(=O)NCC(c2cc3c(cc2)ncc3)CC

Name:

N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE

DrugBank:

DB03596

ZINC:

ZINC000005493884

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).