FDX
Summary
| Name: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| Formula: | C15 H25 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 375.441 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S)-1,1,3-trihydroxypropan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-4-[(3~{R},5~{R})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-2-[(2~{S})-1,1,3-tris(oxidanyl)propan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(=O)C1CC(SC2CC(N=C2C(=O)O)C(CO)C(O)O)CN1 |
| InChI | InChI | 1.03 | InChI=1S/C15H25N3O6S/c1-18(2)13(20)10-3-7(5-16-10)25-11-4-9(8(6-19)14(21)22)17-12(11)15(23)24/h7-11,14,16,19,21-22H,3-6H2,1-2H3,(H,23,24)/t7-,8-,9-,10-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | XKDKVNYTYXSQPL-ILAIQSSSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)[C@H]1C[C@H](CN1)S[C@H]2C[C@@H](N=C2C(O)=O)[C@@H](CO)C(O)O |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)[CH]1C[CH](CN1)S[CH]2C[CH](N=C2C(O)=O)[CH](CO)C(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)[C@H]1C[C@H](CN1)S[C@H]2C[C@@H](N=C2C(=O)O)[C@@H](CO)C(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)C1CC(CN1)SC2CC(N=C2C(=O)O)C(CO)C(O)O |
