TCQ
Summary
| Name: | (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium |
| Formula: | C18 H19 N2 O4 |
| Formal charge: | 1 |
| Formula weight: | 327.354 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium |
| OpenEye OEToolkits | 1.7.2 | (E)-[5-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[(1S,2R)-2-phenylcyclopropyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CC=3C(=O)C=C(O)\C(=[NH+]\C2CC2c1ccccc1)C=3 |
| InChI | InChI | 1.03 | InChI=1S/C18H18N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,7,9,12-14,22H,6,8,19H2,(H,23,24)/p+1/b20-15+/t12-,13+,14+/m1/s1 |
| InChIKey | InChI | 1.03 | VSWJBNYRCGPQPJ-SYLCOIDOSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CC1=CC(=[NH+][C@H]2C[C@@H]2c3ccccc3)C(=CC1=O)O)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CC1=CC(=[NH+][CH]2C[CH]2c3ccccc3)C(=CC1=O)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)[C@H]2C[C@@H]2/[NH+]=C/3\C=C(C(=O)C=C3O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C2CC2[NH+]=C3C=C(C(=O)C=C3O)CC(C(=O)O)N |
