BioLiP

PDB

BioLiP

PDB CCD ID:

HKK

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl N2 O3 S

InChI:

InChI=1S/C11H13ClN2O3S/c1-18(15,16)14-10-6-9(7-13-11(10)12)8-2-4-17-5-3-8/h2,6-7,14H,3-5H2,1H3

InChIKey:

PGVPPOVJVOILFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CS(=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2
CACTVS 3.385	C[S](=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2

Name:

~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide

ChEMBL:

CHEMBL4476588

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).