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| Ligand ID | I9G |
| InChI | InChI=1S/C26H33N7O7S/c34-17-18(35)20(26(37)38)40-25(19(17)36)33-7-5-31(6-8-33)23-21-16(28-30-29-23)15-13-3-1-2-4-14(13)22(27-24(15)41-21)32-9-11-39-12-10-32/h17-20,25,34-36H,1-12H2,(H,37,38)/t17-,18-,19+,20-,25+/m0/s1 |
| InChIKey | AQRGEQSNANJABA-WFFUTXBBSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1 | | ACDLabs 12.01 | C7(O)C(O)C(N1CCN(CC1)c2c3c(nnn2)c4c(s3)nc(c5c4CCCC5)N6CCOCC6)OC(C7O)C(=O)O | | CACTVS 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45 | | OpenEye OEToolkits 2.0.6 | C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1 | | CACTVS 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45 |
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| Formula | C26 H33 N7 O7 S |
| Name | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline;
UNC10201652-glucuronic acid conjugate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8ges Chain C Residue 803
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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