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BioLiP

PDB CCD ID: OV0
Number of entries in BioLiP: 2
Chemical formula: C24 H18 F2 N4 O2
InChI: InChI=1S/C24H18F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,28,29)
InChIKey: IIQPGWZFSIWDHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)cccc2F)cc1)N1CCCC1
CACTVS 3.385Fc1cccc(F)c1c2cc(Nc3ccc(cc3)C(=O)N4CCCC4)c5C(=O)N=Cc5n2
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)c2cc(c3c(n2)C=NC3=O)Nc4ccc(cc4)C(=O)N5CCCC5)F
Name:2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-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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