BioLiP

PDB

BioLiP

PDB CCD ID:

2DD

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N4 O5 S

InChI:

InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)

InChIKey:

OOHYJGNSESWEFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N
ACDLabs 10.04	O=S(=O)(N)c1ccc(cc1)CNC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2
CACTVS 3.341	N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1

Name:

3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE;
N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

ChEMBL:

CHEMBL200255

DrugBank:

DB04588

ZINC:

ZINC000014958419

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).