BioLiP

PDB

BioLiP

PDB CCD ID:

KGY

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O8 S2

InChI:

InChI=1S/C22H27N3O8S2/c1-4-5-14-32-18-6-8-19(9-7-18)34(28,29)15-22(21(26)23-27)10-12-25(13-11-22)35(30,31)20-16(2)24-33-17(20)3/h6-9,27H,10-15H2,1-3H3,(H,23,26)

InChIKey:

BIGQJQKSDHOEOM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=O)(=O)c3c(noc3C)C)C(=O)NO
ACDLabs 10.04	O=S(=O)(c1c(onc1C)C)N3CCC(C(=O)NO)(CS(=O)(=O)c2ccc(OCC#CC)cc2)CC3
CACTVS 3.341	CC#CCOc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O)NO

Name:

4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE

ChEMBL:

CHEMBL234567

ZINC:

ZINC000028816892

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).