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| Ligand ID | 9SL |
| InChI | InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1 |
| InChIKey | RPQXVSUAYFXFJA-HGRQIUPRSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N | | CACTVS 3.385 | NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13 | | OpenEye OEToolkits 2.0.6 | C1CN2C(=NC(C3C2(C1(O)O)N=C(N3)N)COC(=O)N)N | | CACTVS 3.385 | NC(=O)OC[CH]1N=C(N)N2CCC(O)(O)[C]23N=C(N)N[CH]13 | | ACDLabs 12.01 | C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N)N)(O)O |
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| Formula | C10 H17 N7 O4 |
| Name | [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;
Saxitoxin |
| ChEMBL | CHEMBL501134 |
| DrugBank | |
| ZINC | ZINC000008552277
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| PDB chain | 7sze Chain A Residue 502
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[View ligand structure]
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