WAG
Summary
| Name: | (1S,2R)-2-[(2S)-2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid |
| Formula: | C20 H19 N O5 |
| Formal charge: | 0 |
| Formula weight: | 353.369 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R})-2-[(2~{S})-2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9~{H}-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15+,20-/m0/s1 |
| InChIKey | InChI | 1.06 | VLZBRVJVCCNPRJ-AGKSTNPPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@](C[C@H]1c2ccccc2Oc3ccccc13)([C@@H]4C[C@@H]4C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[C](C[CH]1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@@H]4C[C@@H]4C(=O)O)(C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)(C(=O)O)N |
