SEQ2FUN

BioLiP

PDB CCD ID: WND
Number of entries in BioLiP: 1
Chemical formula: C9 H19 N O2
InChI: InChI=1S/C9H19NO2/c1-9(2,11)7-10-8-3-5-12-6-4-8/h8,10-11H,3-7H2,1-2H3
InChIKey: JRCNNLWYWYAKEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)CNC1CCOCC1
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CC(C)(CNC1CCOCC1)O
Name:2-methyl-1-[(oxan-4-yl)amino]propan-2-ol
ChEMBL: CHEMBL4535387
ZINC: ZINC000037692346
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).