BioLiP

PDB

BioLiP

PDB CCD ID:

Q3J

Number of entries in BioLiP:

Chemical formula:

C16 H20 B F2 N3 O

InChI:

InChI=1S/C16H20BF2N3O/c1-5-21(6-2)13-8-7-12-9-15-16(23)20(4)11(3)22(15)17(18,19)14(12)10-13/h7-10H,5-6H2,1-4H3

InChIKey:

OOEJBECJAKZKRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C
OpenEye OEToolkits 2.0.7	[B-]1(c2cc(ccc2C=C3[N+]1=C(N(C3=O)C)C)N(CC)CC)(F)F

Name:

12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one

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).