BioLiP

PDB

BioLiP

PDB CCD ID:

47M

Number of entries in BioLiP:

Chemical formula:

C6 H6 F3 N O

InChI:

InChI=1S/C6H6F3NO/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2H,3,10H2

InChIKey:

MMOMFJIMQXUJMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(oc1CN)C(F)(F)F
CACTVS 3.385	NCc1oc(cc1)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1oc(cc1)CN

Name:

1-[5-(trifluoromethyl)furan-2-yl]methanamine

ZINC:

ZINC000012370867

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).