HE0
Summary
| Name: | (2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | Penicillin analog, bound/open form |
| Formula: | C17 H28 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 432.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,4S)-2-[(1R)-1-[[(6S)-6-(2-azanylethanoylamino)-7-oxidanyl-7-oxidanylidene-heptanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)NC(=O)CN |
| InChI | InChI | 1.03 | InChI=1S/C17H28N4O7S/c1-17(2)13(16(27)28)21-14(29-17)10(8-22)20-11(23)6-4-3-5-9(15(25)26)19-12(24)7-18/h8-10,13-14,21H,3-7,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)(H,27,28)/t9-,10+,13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | GWAZTQMEPPXKKK-GIFSMMMISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C=O |
| SMILES | CACTVS | 3.370 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](NC(=O)CN)C(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)NC(=O)CN)C(=O)O)C |
