BioLiP

PDB

BioLiP

PDB CCD ID:

9E2

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N5 O5 S

InChI:

InChI=1S/C12H12ClN5O5S/c1-7-11(13)12(18(20)21)16-17(7)6-10(19)15-8-2-4-9(5-3-8)24(14,22)23/h2-5H,6H2,1H3,(H,15,19)(H2,14,22,23)

InChIKey:

NLLZIDRHMVNNIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(nn1CC(=O)Nc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-])Cl
CACTVS 3.385	Cc1n(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nc(c1Cl)[N+]([O-])=O

Name:

2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

ZINC:

ZINC000001791975

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).