BioLiP

PDB

BioLiP

PDB CCD ID:

A1CGT

Number of entries in BioLiP:

Chemical formula:

C14 H18 F N3

InChI:

InChI=1S/C14H18FN3/c1-12(17-7-3-6-15)13-4-2-5-14(10-13)18-9-8-16-11-18/h2,4-5,8-12,17H,3,6-7H2,1H3/t12-/m1/s1

InChIKey:

FEBIPSXCUUTCKH-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(NCCCF)c1cccc(c1)n1ccnc1
CACTVS 3.385	C[CH](NCCCF)c1cccc(c1)n2ccnc2
CACTVS 3.385	C[C@@H](NCCCF)c1cccc(c1)n2ccnc2
OpenEye OEToolkits 3.1.0.0	C[C@H](c1cccc(c1)n2ccnc2)NCCCF
OpenEye OEToolkits 3.1.0.0	CC(c1cccc(c1)n2ccnc2)NCCCF

Name:

3-fluoro-N-{(1R)-1-[(3P)-3-(1H-imidazol-1-yl)phenyl]ethyl}propan-1-amine

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).