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BioLiP

PDB CCD ID: 490
Number of entries in BioLiP: 1
Chemical formula: C25 H23 N5 O2
InChI: InChI=1S/C25H23N5O2/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2/h4-14,16H,15H2,1-3H3
InChIKey: NFDOFMKFLYRKFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C5C=CC(c1cn(nc1COc4ccc(c3cccc2n(cnc23)C)cc4)C)=CN5C
CACTVS 3.385Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5
OpenEye OEToolkits 1.9.2Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(=O)C=C5)C
Name:1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
ZINC: ZINC000203732071
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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