SEQ2FUN

BioLiP

PDB CCD ID: LG9
Number of entries in BioLiP: 4
Chemical formula: C9 H17 N O5
InChI: InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
InChIKey: WQQQECZSNNTNJJ-FJYMVOSHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC[CH]1[CH](O)CN2[CH](CO)[CH](O)[CH](O)[CH]12
OpenEye OEToolkits 1.6.1C1C(C(C2N1C(C(C2O)O)CO)CO)O
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)CO)O
ACDLabs 10.04OC2C(C1N(C(C(O)C1O)CO)C2)CO
CACTVS 3.352OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Name:(1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL;
CASUARINE ANALOGUE
ZINC: ZINC000058649776
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).