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BioLiP Library

PDB CCD ID: 93L
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N8 O2
InChI: InChI=1S/C24H28N8O2/c1-14-27-28-22-18(26-16-7-9-30(2)10-8-16)12-19(29-32(14)22)24(34)31-20-11-15-5-3-4-6-17(15)21(31)13-25-23(20)33/h3-6,12,16,20-21,26H,7-11,13H2,1-2H3,(H,25,33)/t20-,21-/m0/s1
InChIKey: JFALEKLXZVKEKY-SFTDATJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4[C@H]5Cc6ccccc6[C@@H]4CNC5=O
CACTVS 3.385CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[C@H]5CNC(=O)[C@@H]4Cc6ccccc56
CACTVS 3.385CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[CH]5CNC(=O)[CH]4Cc6ccccc56
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4C5Cc6ccccc6C4CNC5=O
Name:(1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
ChEMBL: CHEMBL5077167
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)(download the PDF file).
  • 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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