SEQ2FUN

BioLiP

PDB CCD ID: A1BP6
Number of entries in BioLiP: 2
Chemical formula: C16 H22 N2 O3
InChI: InChI=1S/C16H22N2O3/c1-11(13-7-3-4-8-14(13)21-2)16(20)18-9-5-6-12(10-18)15(17)19/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,17,19)/t11-,12+/m1/s1
InChIKey: PMVJSDCMAGKMNB-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(C(C)c1ccccc1OC)N1CCCC(C1)C(N)=O
CACTVS 3.385COc1ccccc1[C@@H](C)C(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(c1ccccc1OC)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385COc1ccccc1[CH](C)C(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0C[C@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N
Name:(3S)-1-[(2R)-2-(2-methoxyphenyl)propanoyl]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).