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| Ligand ID | WA7 |
| InChI | InChI=1S/C17H26N6O7/c18-22-21-10-3-4-11(13(7-10)23(29)30)19-5-1-2-6-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h3-4,7,12,14-16,19-20,24-28H,1-2,5-6,8-9H2/t12-,14-,15+,16-,17-/m0/s1 |
| InChIKey | XGHNPDUMSGEFTQ-RKOFLFEYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O | | CACTVS 3.385 | OC[C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O | | ACDLabs 12.01 | N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N-])C2C(C(C(C(C2)(CO)O)O)O)O | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C2O)O)O)(CO)O | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O |
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| Formula | C17 H26 N6 O7 |
| Name | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol |
| ChEMBL | CHEMBL5188815 |
| DrugBank | |
| ZINC |
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| PDB chain | 7kb8 Chain C Residue 1502
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[View ligand structure]
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