SEQ2FUN

BioLiP

PDB CCD ID: DOJ
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F3 N3 O3
InChI: InChI=1S/C22H26F3N3O3/c1-15(29)31-20-14-28(13-16-6-3-2-4-7-16)11-10-19(20)27-21(30)26-18-9-5-8-17(12-18)22(23,24)25/h2-9,12,15,19-20,29H,10-11,13-14H2,1H3,(H2,26,27,30)/t15-,19-,20-/m0/s1
InChIKey: KGJIMOVTOXSTNJ-YSSFQJQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		C[C@@H](O)O[C@H]1CN(CC[C@@H]1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(O)OC1CN(CCC1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3
ACDLabs 12.01FC(F)(F)c1cccc(c1)NC(=O)NC2C(OC(O)C)CN(CC2)Cc3ccccc3
CACTVS 3.385C[CH](O)O[CH]1CN(CC[CH]1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3
Name:N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).