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BioLiP

PDB CCD ID: 6XL
Number of entries in BioLiP: 1
Chemical formula: C28 H26 F N7 O3
InChI: InChI=1S/C28H26FN7O3/c1-28(2,3)18-9-16-12-33-36(27(39)24(16)21(29)11-18)25-20(14-37)19(5-8-31-25)17-10-22(26(38)35(4)13-17)34-23-6-7-30-15-32-23/h5-13,15,37H,14H2,1-4H3,(H,30,32,34)
InChIKey: QTEIEFCDHKXATA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(C=C(Nc2ccncn2)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO
OpenEye OEToolkits 2.0.5CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)Nc5ccncn5)C)CO
Name:6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one
ChEMBL: CHEMBL5195945
ZINC: ZINC000219947348
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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