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BioLiP

PDB CCD ID: L1X
Number of entries in BioLiP: 2
Chemical formula: C30 H22 F2 N6 O3
InChI: InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CC=C(C(=O)N1c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4cc5cnn(c5cc4c6c[nH]nc6)C
CACTVS 3.370Cn1ncc2cc(Oc3ccc(NC(=O)C4=CC=C(C)N(C4=O)c5ccc(F)cc5)cc3F)c(cc12)c6c[nH]nc6
ACDLabs 12.01Fc1ccc(cc1)N2C(=CC=C(C2=O)C(=O)Nc6ccc(Oc3cc5c(cc3c4cnnc4)n(nc5)C)c(F)c6)C
Name:N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
ChEMBL: CHEMBL3545307
DrugBank: DB12381
ZINC: ZINC000095926668
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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