A1ICD
N-methyl-N-[(4,4,6,6-tetrahydroxy-4,6-dioxido-1,3,3a,5,6a-tetrahydrothien[3,4-d]imidazol-4-ium-2-yl)methyl]-5-(2,4,4-trihydroxy-2-keto-3,3a,5,6-tetrahydro-1H-thien[3,4-d]imidazol-4-ium-6-yl
| Created: | 2024-05-23 |
| Last modified: | 2025-01-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 66 |
| Chiral Atom Count | 3 |
| Bond Count | 71 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | N-methyl-N-[(4,4,6,6-tetrahydroxy-4,6-dioxido-1,3,3a,5,6a-tetrahydrothien[3,4-d]imidazol-4-ium-2-yl)methyl]-5-(2,4,4-trihydroxy-2-keto-3,3a,5,6-tetrahydro-1H-thien[3,4-d]imidazol-4-ium-6-yl |
| Formula | C24 H29 N5 Ni O6 S |
| Molecular Weight | 574.275 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN(Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O-])[O-])C(=O)CCCCC5C6C(CS5)NC(=O)N6 |
| Canonical SMILES | CACTVS | 3.385 | CN(Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| InChI | InChI | 1.06 | InChI=1S/C24H27N5O2S.Ni.2H2O.2O/c1-29(20(30)7-3-2-6-19-23-18(14-32-19)27-24(31)28-23)13-16-10-12-26-22-17(16)9-8-15-5-4-11-25-21(15)22;;;;;/h4-5,8-12,18-19,23H,2-3,6-7,13-14H2,1H3,(H2,27,28,31);;2*1H2;;/q;+4;;;2*-1/p-2/t18-,19-,23-;;;;;/m0...../s1 |
| InChIKey | InChI | 1.06 | FBTOJTGKJUIUQP-ZJHXQHFDSA-L |
