BioLiP

PDB

BioLiP

PDB CCD ID:

U72

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3

InChI:

InChI=1S/C12H15N3/c1-14-8-10-5-2-4-9-6-3-7-15(11(9)10)12(14)13/h2,4-5,13H,3,6-8H2,1H3/b13-12+

InChIKey:

STPBYFBWXRKLRN-OUKQBFOZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C/1\N(Cc2cccc3c2N1CCC3)C
CACTVS 3.385	CN1Cc2cccc3CCCN(C1=N)c23
OpenEye OEToolkits 2.0.7	CN1Cc2cccc3c2N(C1=N)CCC3

Name:

2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine;
3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-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).