BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABO

Number of entries in BioLiP:

Chemical formula:

C6 H11 F3 N2

InChI:

InChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2/t5-/m0/s1

InChIKey:

FEWVFBNFNPVYAK-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)[C@@H]1CCNCCN1
ACDLabs 12.01	FC(F)(F)C1CCNCCN1
OpenEye OEToolkits 2.0.7	C1CNCCNC1C(F)(F)F
OpenEye OEToolkits 2.0.7	C1CNCCN[C@@H]1C(F)(F)F
CACTVS 3.385	FC(F)(F)[CH]1CCNCCN1

Name:

(5S)-5-(trifluoromethyl)-1,4-diazepane

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).