BioLiP

PDB

BioLiP

PDB CCD ID:

R21

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl N2 O4 S

InChI:

InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)

InChIKey:

MALIONKMKPITBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[S](=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
OpenEye OEToolkits 1.7.0	c1cc(ccc1CCNC(=O)Cc2ccc(c(c2)Cl)O)S(=O)(=O)N
ACDLabs 12.01	Clc1cc(ccc1O)CC(=O)NCCc2ccc(cc2)S(=O)(=O)N

Name:

2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide;
2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide

ChEMBL:

CHEMBL606453

ZINC:

ZINC000035950478

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).