LOR
Summary
| Name: | LORACABEF (Open form) |
| Synonyms: | (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid |
| Formula: | C16 H18 Cl N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 351.785 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | (2R)-2-[(1S)-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-chloranyl-2,3,4,5-tetrahydropyridine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2=NC(C(NC(=O)C(c1ccccc1)N)C=O)CCC2Cl |
| InChI | InChI | 1.03 | InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7,18H2,(H,20,22)(H,23,24)/t10-,11+,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | DRTWKGBDHBOYMS-UMSGYPCISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](C(=O)N[C@H](C=O)[C@H]1CC[C@H](Cl)C(=N1)C(O)=O)c2ccccc2 |
| SMILES | CACTVS | 3.370 | N[CH](C(=O)N[CH](C=O)[CH]1CC[CH](Cl)C(=N1)C(O)=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)[C@H](C(=O)N[C@H](C=O)[C@H]2CCC(C(=N2)C(=O)O)Cl)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C(C(=O)NC(C=O)C2CCC(C(=N2)C(=O)O)Cl)N |
