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BioLiP

PDB CCD ID: PVT
Number of entries in BioLiP: 4
Chemical formula: C19 H15 F3 N6 O
InChI: InChI=1S/C19H15F3N6O/c20-19(21,22)14-10-25-18(28-17(14)24-9-11-2-1-5-23-8-11)26-13-3-4-15-12(6-13)7-16(29)27-15/h1-6,8,10H,7,9H2,(H,27,29)(H2,24,25,26,28)
InChIKey: HOEAQQRLTIBABU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc4cccnc4
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F
Name:5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
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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