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BioLiP

PDB CCD ID: 3O6
Number of entries in BioLiP: 2
Chemical formula: C18 H13 F5 N4 O
InChI: InChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKey: BJWCFFZTMUBHLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F
ACDLabs 12.01FC(F)(F)c2nn(c(c2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C
Name:1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea
ChEMBL: CHEMBL579640
ZINC: ZINC000001030364
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)(download the PDF file).
  • 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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