BioLiP

PDB

BioLiP

PDB CCD ID:

W4J

Number of entries in BioLiP:

Chemical formula:

C16 H24 F N O2

InChI:

InChI=1S/C16H24FNO2/c17-14-7-6-13(15(19)8-9-18)10-16(14)20-11-12-4-2-1-3-5-12/h6-7,10,12,15,19H,1-5,8-9,11,18H2/t15-/m1/s1

InChIKey:

CYDVSJHNBXQOGZ-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[C@@H](CCN)O)OCC2CCCCC2)F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(CCN)O)OCC2CCCCC2)F
ACDLabs 12.01	C(C(c1ccc(c(c1)OCC2CCCCC2)F)O)CN
CACTVS 3.385	NCC[CH](O)c1ccc(F)c(OCC2CCCCC2)c1
CACTVS 3.385	NCC[C@@H](O)c1ccc(F)c(OCC2CCCCC2)c1

Name:

(1R)-3-amino-1-[3-(cyclohexylmethoxy)-4-fluorophenyl]propan-1-ol

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).