SEQ2FUN

BioLiP

PDB CCD ID: A1CD2
Number of entries in BioLiP: 1
Chemical formula: C10 H19 N O2
InChI: InChI=1S/C10H19NO2/c1-2-13-9-7-8(12)10(9)3-5-11-6-4-10/h8-9,11-12H,2-7H2,1H3/t8-,9-/m0/s1
InChIKey: WBKRQCLCXTYBRL-IUCAKERBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCOC1CC(C12CCNCC2)O
OpenEye OEToolkits 3.1.0.0CCO[C@H]1C[C@@H](C12CCNCC2)O
CACTVS 3.385CCO[CH]1C[CH](O)C12CCNCC2
ACDLabs 14.52OC1CC(OCC)C21CCNCC2
CACTVS 3.385CCO[C@H]1C[C@H](O)C12CCNCC2
Name:(1S,3S)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
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).