BioLiP

PDB

BioLiP

PDB CCD ID:

A1ID9

Number of entries in BioLiP:

Chemical formula:

C24 H26 Br F2 N3 O2

InChI:

InChI=1S/C24H26BrF2N3O2/c1-32-22-7-6-20-24(30-22)17(8-9-28-20)21(31)12-14-2-4-16(5-3-14)29-13-15-10-18(26)23(25)19(27)11-15/h6-11,14,16,21,29,31H,2-5,12-13H2,1H3/t14-,16-,21-/m1/s1

InChIKey:

RCLQISQKEHCDJQ-IUSZMWJPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O
CACTVS 3.385	COc1ccc2nccc([C@H](O)C[C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1
OpenEye OEToolkits 2.0.7	COc1ccc2c(n1)c(ccn2)[C@@H](CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O
CACTVS 3.385	COc1ccc2nccc([CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1

Name:

(1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol

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).