BioLiP

PDB

BioLiP

PDB CCD ID:

KR5

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O3 S

InChI:

InChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21)

InChIKey:

SQGUOOCGLKRFBU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(n(n1)C(=O)CCNc2ccc(cc2)S(=O)(=O)N)C
ACDLabs 12.01	O=C(n1nc(cc1C)C)CCNc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385	Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=O

Name:

4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide

ZINC:

ZINC000219082714

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).