I4L
Summary
| Name: | (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid |
| Formula: | C24 H22 N2 O12 S |
| Formal charge: | 0 |
| Formula weight: | 562.503 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H22N2O12S/c27-16(10-24(36,23(34)35)11-17(28)29)25-5-7-26(8-6-25)39(37,38)15-9-14-18(22(33)21(15)32)20(31)13-4-2-1-3-12(13)19(14)30/h1-4,9,32-33,36H,5-8,10-11H2,(H,28,29)(H,34,35)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | PYHLNZSMOIJZLQ-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCN(CC4)C(=O)C[C@](CC(=O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O)(C(=O)O)O |
