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BioLiP

PDB CCD ID: QF2
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N3 O5
InChI: InChI=1S/C17H19N3O5/c1-23-13-4-10(5-14-16(13)25-9-24-14)7-20(12-2-3-12)8-11-6-15(21)19-17(22)18-11/h4-6,12H,2-3,7-9H2,1H3,(H2,18,19,21,22)
InChIKey: PUMQGUSCXBWFJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc2c1OCO2)CN(CC3=CC(=O)NC(=O)N3)C4CC4
CACTVS 3.385COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3)cc4OCOc14
Name:6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
ZINC: ZINC000048286063
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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