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BioLiP

PDB CCD ID: 2RV
Number of entries in BioLiP: 1
Chemical formula: C16 H20 F3 N3 O3
InChI: InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)
InChIKey: AAJMQTLFRTZCJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N2CCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2)CC
OpenEye OEToolkits 1.7.6CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(F)(F)F
CACTVS 3.385CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2
Name:1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
ChEMBL: CHEMBL1258904
ZINC: ZINC000036388980
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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