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BioLiP

PDB CCD ID: A1IZ7
Number of entries in BioLiP: 2
Chemical formula: C23 H18 Cl F N6 O2
InChI: InChI=1S/C23H18ClFN6O2/c1-2-21(32)30-11-17-18(12-30)31(20-8-9-26-13-27-20)22(28-17)14-4-3-5-15(10-14)33-23-16(24)6-7-19(25)29-23/h3-10,13H,2,11-12H2,1H3
InChIKey: VLZBIJTVQUIFKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)Oc4c(ccc(n4)F)Cl)c5ccncn5)C1
CACTVS 3.385CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cccc(Oc5nc(F)ccc5Cl)c4
Name:1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-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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