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BioLiP

PDB CCD ID: AO3
Number of entries in BioLiP: 1
Chemical formula: C25 H42 N4 O14
InChI: InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
InChIKey: MDWNFWDBQGOKNZ-XYUDZHFQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O
ACDLabs 10.04O=C(NC4C(O)C(O)C(OC4OC3C(OC(OC1C(O)C2N=C(OC2C1CO)N(C)C)C(NC(=O)C)C3O)CO)CO)C
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N=C(O4)N(C)C)CO)CO)CO)O)O
CACTVS 3.341CN(C)C1=N[CH]2[CH](O)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O)[CH](O)[CH]3NC(C)=O)[CH](CO)[CH]2O1
CACTVS 3.341CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1
Name:ALLOSAMIDIN;
(3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYDRO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL-2-(ACETYL AMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALLOPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE
ChEMBL: CHEMBL1230997
DrugBank: DB04628
ZINC: ZINC000053683592
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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