BioLiP

PDB

BioLiP

PDB CCD ID:

NG8

Number of entries in BioLiP:

Chemical formula:

C16 H21 B F2 N3 O

InChI:

InChI=1S/C16H21BF2N3O/c1-4-20-16(23)8-7-13-5-6-14-10-15-11(2)9-12(3)21(15)17(18,19)22(13)14/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)/q-1

InChIKey:

QWVZNTQOZDNYPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12
OpenEye OEToolkits 2.0.7	[B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NCC)C)C)(F)F

Name:

3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide

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).