SEQ2FUN

BioLiP

PDB CCD ID: V00
Number of entries in BioLiP: 3
Chemical formula: C26 H29 F N2 O2
InChI: InChI=1S/C26H29FN2O2/c1-18(25-16-23(31-2)15-21-7-3-4-9-24(21)25)29-12-10-20(11-13-29)26(30)28-17-19-6-5-8-22(27)14-19/h3-9,14-16,18,20H,10-13,17H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKey: VMBLTEVHYLOHOW-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cc(cc2c1cccc2)OC)N3CCC(CC3)C(=O)NCc4cccc(c4)F
CACTVS 3.385COc1cc2ccccc2c(c1)[CH](C)N3CCC(CC3)C(=O)NCc4cccc(F)c4
CACTVS 3.385COc1cc2ccccc2c(c1)[C@@H](C)N3CCC(CC3)C(=O)NCc4cccc(F)c4
OpenEye OEToolkits 2.0.7CC(c1cc(cc2c1cccc2)OC)N3CCC(CC3)C(=O)NCc4cccc(c4)F
Name:~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide
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).