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BioLiP

PDB CCD ID: 1WI
Number of entries in BioLiP: 5
Chemical formula: C25 H27 F N4 O4
InChI: InChI=1S/C25H27FN4O4/c1-3-17(4-2)29-12-11-28(15-22(29)31)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34)
InChIKey: WKXCQZQWHUTWSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.7CCC(CC)N1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Name:1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
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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