SEQ2FUN

BioLiP

PDB CCD ID: A1BS4
Number of entries in BioLiP: 2
Chemical formula: C15 H18 F3 N3 O3
InChI: InChI=1S/C15H18F3N3O3/c1-24-12-10(15(16,17)18)5-2-6-11(12)20-14(23)21-7-3-4-9(8-21)13(19)22/h2,5-6,9H,3-4,7-8H2,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1
InChIKey: WZNDKOZCMMEGCM-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1c(cccc1NC(=O)N2CCCC(C2)C(=O)N)C(F)(F)F
CACTVS 3.385COc1c(NC(=O)N2CCC[C@@H](C2)C(N)=O)cccc1C(F)(F)F
OpenEye OEToolkits 3.1.0.0COc1c(cccc1NC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F
CACTVS 3.385COc1c(NC(=O)N2CCC[CH](C2)C(N)=O)cccc1C(F)(F)F
ACDLabs 14.52O=C(Nc1cccc(c1OC)C(F)(F)F)N1CCCC(C1)C(N)=O
Name:(3S)-N~1~-[2-methoxy-3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
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).