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BioLiP

PDB CCD ID: EFV
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N6 O3
InChI: InChI=1S/C19H16N6O3/c1-27-17-7-12(8-21-18(17)28-2)15-4-3-14-16(23-15)11-25(19(14)26)13-9-22-24(10-13)6-5-20/h3-4,7-10H,6,11H2,1-2H3
InChIKey: GJYZEKGSGNPMLK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cnc1OC)c2ccc3c(n2)CN(C3=O)c4cnn(c4)CC#N
ACDLabs 12.01COc1c(ncc(c1)c3ccc2C(N(Cc2n3)c4cn(nc4)CC#N)=O)OC
CACTVS 3.385COc1cc(cnc1OC)c2ccc3C(=O)N(Cc3n2)c4cnn(CC#N)c4
Name:{4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile
ChEMBL: CHEMBL4127784
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)(download the PDF file).
  • 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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