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BioLiP

PDB CCD ID: 6WY
Number of entries in BioLiP: 2
Chemical formula: C22 H21 F N4 O4
InChI: InChI=1S/C22H21FN4O4/c1-2-25-9-10-26(13-19(25)28)21(30)16-11-14(7-8-17(16)23)12-27-18-6-4-3-5-15(18)20(29)24-22(27)31/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29,31)
InChIKey: LGFTWORQFUMEPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.5CCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Name:1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
ZINC: ZINC000584905083
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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