SEQ2FUN

BioLiP

PDB CCD ID: A1BSF
Number of entries in BioLiP: 2
Chemical formula: C16 H22 N2 O2
InChI: InChI=1S/C16H22N2O2/c1-2-12-6-3-4-7-13(12)10-15(19)18-9-5-8-14(11-18)16(17)20/h3-4,6-7,14H,2,5,8-11H2,1H3,(H2,17,20)/t14-/m0/s1
InChIKey: IFJNGSWSPUXOCR-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(Cc1ccccc1CC)N1CCCC(C1)C(N)=O
CACTVS 3.385CCc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0CCc1ccccc1CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385CCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
Name:(3S)-1-[(2-ethylphenyl)acetyl]piperidine-3-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).