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BioLiP

PDB CCD ID: U72
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C/1\N(Cc2cccc3c2N1CCC3)C
CACTVS 3.385CN1Cc2cccc3CCCN(C1=N)c23
OpenEye OEToolkits 2.0.7CN1Cc2cccc3c2N(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, Peter L 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).
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