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BioLiP

PDB CCD ID: 95O
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N6 O2
InChI: InChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1
InChIKey: MHYBWRVBBIRKIQ-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2N)C(=O)N3C4Cc5ccccc5C3CNC4=O
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O
CACTVS 3.385Cc1nnc2n1cc(cc2N)C(=O)N3[CH]4CNC(=O)[CH]3Cc5ccccc45
CACTVS 3.385Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4CNC(=O)[C@@H]3Cc5ccccc45
Name:(1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
ChEMBL: CHEMBL5075463
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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