BioLiP

PDB

BioLiP

PDB CCD ID:

B2W

Number of entries in BioLiP:

Chemical formula:

C6 H7 F3 N2

InChI:

InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2

InChIKey:

DQLAMAHCMYJIBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CN=C(C=CN1)C(F)(F)F
CACTVS 3.385	FC(F)(F)C1=NCCNC=C1

Name:

5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine

ZINC:

ZINC000002578139

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).