X5X
Summary
| Name: | (2R,4S)-2-[(1R)-2-[[(5S)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | PenG-Lys |
| Formula: | C24 H34 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 522.614 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-2-[(1~{R})-2-[[(5~{S})-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H34N4O7S/c1-14(29)26-16(22(32)33)11-7-8-12-25-20(31)18(21-28-19(23(34)35)24(2,3)36-21)27-17(30)13-15-9-5-4-6-10-15/h4-6,9-10,16,18-19,21,28H,7-8,11-13H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33)(H,34,35)/t16-,18+,19-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | JXFMICAVKFQPRG-GZMOKQHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](CCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](CCCCNC(=O)[CH](NC(=O)Cc1ccccc1)[CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(CCCCNC(=O)C(C1NC(C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(=O)O |
