BioLiP

PDB

BioLiP

PDB CCD ID:

CBP

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl N O6 S

InChI:

InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

InChIKey:

QOPFTBAEAJQKSY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
ACDLabs 10.04	O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3
OpenEye OEToolkits 1.5.0	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO

Name:

2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE

ChEMBL:

CHEMBL93687

DrugBank:

DB02049

ZINC:

ZINC000003821624

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).