BioLiP

PDB

BioLiP

PDB CCD ID:

H1R

Number of entries in BioLiP:

Chemical formula:

C24 H27 F2 N O3

InChI:

InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1

InChIKey:

BVXQHSRGCUOBMQ-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)C(=O)C(C2)CC3(CCN(CC3)Cc4cccc(c4)F)F
CACTVS 3.385	COc1cc2C[C@@H](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3(CCN(CC3)Cc4cccc(c4)F)F
CACTVS 3.385	COc1cc2C[CH](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC

Name:

(2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

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).