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BioLiP

PDB CCD ID: 8Z7
Number of entries in BioLiP: 1
Chemical formula: C20 H22 F3 N3 O
InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)16-7-4-8-18(13-16)25-19(27)24-17-9-11-26(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H2,24,25,27)
InChIKey: MXZRHPHRSQJCML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2CCC(CC2)NC(=O)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2)Cc3ccccc3)c1
ACDLabs 12.01C3C(NC(=O)Nc1cc(C(F)(F)F)ccc1)CCN(Cc2ccccc2)C3
Name:N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL4086524
ZINC: ZINC000006730838
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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