HEL
Summary
| Name: | (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE |
| Formula: | C17 H25 N4 O7 S |
| Formal charge: | -1 |
| Formula weight: | 429.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,5R,6R)-6-({(6S)-6-[(ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate |
| OpenEye OEToolkits | 1.5.0 | (2S,5R,6R)-6-[[(6S)-6-(2-azaniumylethanoylamino)-7-oxido-7-oxo-heptanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C([O-])C1N2C(=O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C2SC1(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)S[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O |
| SMILES | CACTVS | 3.341 | CC1(C)S[CH]2[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[CH]1C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(N2C(S1)C(C2=O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C |
| InChI | InChI | 1.03 | InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11+,12-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | LDJWRKFRKCXUDO-RBQWDTSBSA-M |
