BioLiP

PDB

BioLiP

PDB CCD ID:

WB7

Number of entries in BioLiP:

Chemical formula:

C27 H29 Cl N2 O4 S2

InChI:

InChI=1S/C27H29ClN2O4S2/c1-36(32,33)22-8-6-19(7-9-22)17-29-26(31)24-16-20-10-15-34-27(25(20)35-24)11-13-30(14-12-27)18-21-4-2-3-5-23(21)28/h2-9,16H,10-15,17-18H2,1H3,(H,29,31)

InChIKey:

FADIARAUFGUAAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1
ACDLabs 12.01	O=C(NCc1ccc(S(=O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl)OCCc5c4
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3

Name:

1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide

ChEMBL:

CHEMBL5081557

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).