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BioLiP

PDB CCD ID: 9WG
Number of entries in BioLiP: 4
Chemical formula: C18 H15 F N4 O
InChI: InChI=1S/C18H15FN4O/c1-22-10-15-16(18(22)24)13(7-8-20-15)14-9-23(2)21-17(14)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3
InChIKey: NGDXEOHYWJHBTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C
ACDLabs 12.01c3(c1c2C(N(Cc2ncc1)C)=O)cn(C)nc3c4ccc(F)cc4
Name:4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
ChEMBL: CHEMBL4445830
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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