BioLiP

PDB

BioLiP

PDB CCD ID:

A1JH7

Number of entries in BioLiP:

Chemical formula:

C12 H16 F N O

InChI:

InChI=1S/C12H16FNO/c1-8(14)10-4-5-12(11(13)6-10)15-7-9-2-3-9/h4-6,8-9H,2-3,7,14H2,1H3/t8-/m0/s1

InChIKey:

CCNWTEVVKOBOCR-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccc(c(c1)F)OCC2CC2)N
CACTVS 3.385	C[C@H](N)c1ccc(OCC2CC2)c(F)c1
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccc(c(c1)F)OCC2CC2)N
CACTVS 3.385	C[CH](N)c1ccc(OCC2CC2)c(F)c1

Name:

(1~{S})-1-[4-(cyclopropylmethoxy)-3-fluoranyl-phenyl]ethanamine

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).