BioLiP

PDB

BioLiP

PDB CCD ID:

JDL

Number of entries in BioLiP:

Chemical formula:

C11 H12 F N3

InChI:

InChI=1S/C11H12FN3/c1-14-6-8-5-9(12)4-7-2-3-15(10(7)8)11(14)13/h4-5,13H,2-3,6H2,1H3/b13-11-

InChIKey:

FHPIUPDPCMWKJY-QBFSEMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1Cc2cc(cc3c2N(C1=N)CC3)F
CACTVS 3.385	CN1Cc2cc(F)cc3CCN(C1=N)c23
OpenEye OEToolkits 2.0.7	[H]/N=C\1/N(Cc2cc(cc3c2N1CC3)F)C

Name:

6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

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).