SEQ2FUN

BioLiP

PDB CCD ID: A1B1M
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O4
InChI: InChI=1S/C15H20N2O4/c1-21-13-5-3-2-4-11(13)12(18)9-17-8-10(15(16)20)6-7-14(17)19/h2-5,10,12,18H,6-9H2,1H3,(H2,16,20)/t10-,12-/m0/s1
InChIKey: COPNVNDXUDILLN-JQWIXIFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccccc1C(CN2CC(CCC2=O)C(=O)N)O
ACDLabs 14.52OC(CN1CC(CCC1=O)C(N)=O)c1ccccc1OC
CACTVS 3.385COc1ccccc1[C@H](O)CN2C[C@H](CCC2=O)C(N)=O
CACTVS 3.385COc1ccccc1[CH](O)CN2C[CH](CCC2=O)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1[C@@H](CN2C[C@H](CCC2=O)C(=O)N)O
Name:(3S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-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).