BioLiP

PDB

BioLiP

PDB CCD ID:

VJ0

Number of entries in BioLiP:

Chemical formula:

C9 H12 F N O

InChI:

InChI=1S/C9H12FNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1

InChIKey:

WGUPBBABCUKYCC-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccc(c(c1)F)OC)N
CACTVS 3.385	COc1ccc(cc1F)[C@H](C)N
ACDLabs 12.01	Fc1cc(ccc1OC)C(C)N
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccc(c(c1)F)OC)N
CACTVS 3.385	COc1ccc(cc1F)[CH](C)N

Name:

(1S)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine

ZINC:

ZINC000002528613

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).