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| Ligand ID | XN0 |
| InChI | InChI=1S/C29H32O12/c1-11-24(34)29(3,37)25(38-4)27(40-11)41-16-10-28(2,36)20(26(35)39-5)13-9-14-19(23(33)18(13)16)22(32)17-12(21(14)31)7-6-8-15(17)30/h6-9,11,16,20,24-25,27,30,33-34,36-37H,10H2,1-5H3/t11-,16-,20-,24-,25-,27-,28-,29+/m0/s1 |
| InChIKey | XDICDWFRDRDUMQ-GUXZDVRLSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O | | OpenEye OEToolkits 2.0.7 | CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O | | CACTVS 3.385 | CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23 | | CACTVS 3.385 | CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23 |
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| Formula | C29 H32 O12 |
| Name | 3',4'-demethoxy-nogalose-nogalamycinone;
methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate;
methyl 4-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;
methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8r2b Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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