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| Ligand ID | TNN |
| InChI | InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1 |
| InChIKey | DJOMZYYFFHCVSQ-UBZKRVARSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COc1ccc2C(=O)c3c(O)cc4c(N[CH]5C#CC=CC#C[CH](O)[C]46O[C]56[CH](C)O)c3C(=O)c2c1O | | CACTVS 3.385 | COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C#C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C(=O)c2c1O | | OpenEye OEToolkits 2.0.6 | CC(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O | | OpenEye OEToolkits 2.0.6 | C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O | | ACDLabs 12.01 | CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O |
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| Formula | C27 H19 N O8 |
| Name | (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione;
tiancimycin |
| ChEMBL | CHEMBL4636420 |
| DrugBank | |
| ZINC |
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| PDB chain | 5umy Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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