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BioLiP

PDB CCD ID: S8D
Number of entries in BioLiP: 2
Chemical formula: C10 H20 N2 O2
InChI: InChI=1S/C10H20N2O2/c1-4-11-10(13)6-12-5-9(3)14-7-8(12)2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9+/m0/s1
InChIKey: YXUGPUQOOJOCPJ-DTWKUNHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)CN1CC(OCC1C)C
CACTVS 3.385CCNC(=O)CN1C[CH](C)OC[CH]1C
OpenEye OEToolkits 2.0.6CCNC(=O)CN1C[C@H](OC[C@@H]1C)C
CACTVS 3.385CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C
Name:2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide
ZINC: ZINC000045838934
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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