SEQ2FUN

BioLiP

PDB CCD ID: SMI
Number of entries in BioLiP: 3
Chemical formula: C14 H26 N2 O8
InChI: InChI=1S/C14H26N2O8/c1-5-4-13(19,20)14(21)12(22-5)23-11-9(18)6(15-2)8(17)7(16-3)10(11)24-14/h5-12,15-21H,4H2,1-3H3/t5-,6-,7+,8+,9+,10-,11-,12+,14-/m1/s1
InChIKey: JEBSYFSDBYNEEU-GOZOPVAMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O)(O)O
OpenEye OEToolkits 1.5.0C[C@@H]1CC([C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O)(O)O
CACTVS 3.341CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3(O)O)O[C@@H]2[C@H]1O
ACDLabs 10.04O1C3C(OC2(O)C1OC(C)CC2(O)O)C(NC)C(O)C(NC)C3O
CACTVS 3.341CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3(O)O)O[CH]2[CH]1O
Name:SPECTINOMYCIN;
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4,4a,7,9(3H,10aH)-pentol
ZINC: ZINC000058650817
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).