A14
Summary
| Name: | (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO}-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARBOXYLIC ACID |
| Formula: | C15 H22 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 358.41 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,4S,5S,7R)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1S,4S,5S,7R)-7-[[(5S)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1C(SC2C(C(=O)C12)NC(=O)CCCC(C(=O)O)N)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)[C@@H]2[C@H]1C(O)=O |
| SMILES | CACTVS | 3.341 | CC1(C)S[CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)[CH]2[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H]([C@@H]2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(C2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C15H22N2O6S/c1-15(2)9(14(22)23)8-11(19)10(12(8)24-15)17-7(18)5-3-4-6(16)13(20)21/h6,8-10,12H,3-5,16H2,1-2H3,(H,17,18)(H,20,21)(H,22,23)/t6-,8-,9-,10+,12-/m0/s1 |
| InChIKey | InChI | 1.03 | FIHUDIADLMVJET-CEAFUOJOSA-N |
