SEQ2FUN

BioLiP

PDB CCD ID: 3CU
Number of entries in BioLiP: 5
Chemical formula: C8 H15 N O5
InChI: InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1
InChIKey: AXTGOJVKRHFYBT-XAZAIFFQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12
OpenEye OEToolkits 1.5.0C1C(C(C2N1C(C(C2O)O)CO)O)O
ACDLabs 10.04OC2C(O)C1N(C(C(O)C1O)CO)C2
Name:CASUARINE;
(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
ChEMBL: CHEMBL1230107
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).