A1ADP
Summary
| Name: | (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid |
| Formula: | C23 H27 N5 O8 S |
| Formal charge: | 0 |
| Formula weight: | 533.554 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R})-2-[(1~{R})-1-[[(2~{R})-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)C1NC(SCC1=C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15-17,19,25,30H,2-3,8-9,11H2,1H3,(H,24,31)(H,26,36)(H,34,35)/t15-,16-,17-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | ZGACUYALUWENPI-YWTNHNAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C1=O |
| SMILES | CACTVS | 3.385 | CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(=C)CS3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(=O)NC(C=O)C3NC(C(=C)CS3)C(=O)O |
