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BioLiP

PDB CCD ID: 3YO
Number of entries in BioLiP: 1
Chemical formula: C27 H24 F N7 O2 S
InChI: InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(=O)C(=C4)Nc5cc6n(n5)CCN(C6)C
CACTVS 3.385CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1
ACDLabs 12.01O=C3C(Nc1nn2c(c1)CN(C)CC2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5ccccc5c6)C
Name:N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
ChEMBL: CHEMBL3746293
ZINC: ZINC000068207013
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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