BioLiP

PDB

BioLiP

PDB CCD ID:

R71

Number of entries in BioLiP:

Chemical formula:

C23 H27 Br F N O2

InChI:

InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

InChIKey:

CMYCCJYVZIMDFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
CACTVS 3.341	CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C
OpenEye OEToolkits 1.5.0	C[N@@](CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
ACDLabs 10.04	O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(C\C=C)C)cc2F

Name:

[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE;
Ro 48-8071

ChEMBL:

CHEMBL304858

DrugBank:

DB02016

ZINC:

ZINC000002563947

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).