SEQ2FUN

BioLiP

PDB CCD ID: A1L2I
Number of entries in BioLiP: 1
Chemical formula: C14 H25 N O8
InChI: InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7+,8-,9-,10+,11+,12+,13-,14+/m1/s1
InChIKey: KFHKERRGDZTZQJ-SHCNSHNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1O[CH](C)[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
CACTVS 3.385CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)OC)O)O)NC2C=C(C(C(C2O)O)O)CO
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO
Name:Acarviosin;
(1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol
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).