BioLiP

PDB

BioLiP

PDB CCD ID:

J8S

Number of entries in BioLiP:

Chemical formula:

C21 H25 N O2 S

InChI:

InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3

InChIKey:

OMGLGPKQUFSRNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc(ccc1C(=O)N2CCC(CC2)Cc3ccccc3)SC
CACTVS 3.385	COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3
ACDLabs 12.01	c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O

Name:

(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone

ChEMBL:

CHEMBL1450144

ZINC:

ZINC000000865051

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).