BioLiP

PDB

BioLiP

PDB CCD ID:

YXW

Number of entries in BioLiP:

Chemical formula:

C21 H23 F2 N O4

InChI:

InChI=1S/C21H23F2NO4/c22-16-3-1-2-4-19(16)28-12-14-7-9-21(27,10-8-14)13-24-20(26)15-5-6-18(25)17(23)11-15/h1-6,11,14,25,27H,7-10,12-13H2,(H,24,26)/t14-,21-

InChIKey:

GPSLYTIDVZDODP-HNSKJHPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc3ccccc3F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O)c3ccc(c(c3)F)O)O)F
CACTVS 3.385	Oc1ccc(cc1F)C(=O)NC[C@@]2(O)CC[C@H](CC2)COc3ccccc3F
ACDLabs 12.01	OC1(CNC(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F

Name:

3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide

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).