BioLiP

PDB

BioLiP

PDB CCD ID:

OR8

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl N4 O3 S

InChI:

InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3

InChIKey:

XNTNHEPWXKNVBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C
CACTVS 3.385	Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C

Name:

2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE

ZINC:

ZINC000098209273

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).