CWY
Summary
| Name: | (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| Formula: | C16 H18 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 334.324 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (1~{S},2~{S},4~{S},5~{R},6~{S})-2-azanyl-4-[(3-methoxyphenyl)carbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C3(CC(NC(=O)c1cc(OC)ccc1)C2C(C(O)=O)C23)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H18N2O6/c1-24-8-4-2-3-7(5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | UXNRHIJPZNNDDJ-VZAVHYRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)C(=O)N[C@H]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH]2[CH]3C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cccc(c1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O)O)(C(=O)O)N |
