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BioLiP

PDB CCD ID: Z78
Number of entries in BioLiP: 2
Chemical formula: C20 H20 F N3 O3
InChI: InChI=1S/C20H20FN3O3/c1-13-6-7-17-14(10-13)11-15(19(26)22-17)12-24(8-9-25)20(27)23-18-5-3-2-4-16(18)21/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,26)(H,23,27)
InChIKey: IZEKTGGQNDYMPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1ccc2NC(=O)C(=Cc2c1)CN(CCO)C(=O)Nc3ccccc3F
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1)C=C(C(=O)N2)CN(CCO)C(=O)Nc3ccccc3F
Name:3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]urea
ChEMBL: CHEMBL1236933
ZINC: ZINC000001353006
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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