SEQ2FUN

BioLiP

PDB CCD ID: NND
Number of entries in BioLiP: 2
Chemical formula: C15 H31 N O4
InChI: InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKey: FTSCEGKYKXESFF-LXTVHRRPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCN1CC(C(C(C1CO)O)O)O
CACTVS 3.341CCCCCCCCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
CACTVS 3.341CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 1.5.0CCCCCCCCC[N@@]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
ACDLabs 10.04OCC1N(CCCCCCCCC)CC(O)C(O)C1O
Name:(2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL;
N-NONYL-DEOXYNOJIRIMYCIN
ChEMBL: CHEMBL408500
DrugBank: DB08283
ZINC: ZINC000014253608
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).