BioLiP

PDB

BioLiP

PDB CCD ID:

AXS

Number of entries in BioLiP:

Chemical formula:

C12 H16 F N O

InChI:

InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2/t12-/m1/s1

InChIKey:

SLYWRVMUMWKSOX-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNC[C@H]2CCCO2)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNCC2CCCO2)F
CACTVS 3.385	Fc1ccc(CNC[CH]2CCCO2)cc1
CACTVS 3.385	Fc1ccc(CNC[C@H]2CCCO2)cc1

Name:

1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

ZINC:

ZINC000000357574

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).