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BioLiP

PDB CCD ID: FU7
Number of entries in BioLiP: 2
Chemical formula: C21 H21 Cl2 F2 N7 O2
InChI: InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)
InChIKey: RIVRSBWWXQQZLY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4
ACDLabs 12.01FC(F)(C)CNC(=O)N4Cc1c(nc(nc1c3c(OCCn2nccc2)cc(Cl)cc3Cl)N)C4
OpenEye OEToolkits 1.7.0CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F
Name:2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
ChEMBL: CHEMBL1738805
ZINC: ZINC000066165974
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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