S1Y
Summary
| Name: | [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid |
| Formula: | C14 H27 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 377.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid |
| OpenEye OEToolkits | 1.7.2 | [(2S,3R)-1-[[(1S,4S)-1-(2-azanylethyl)azepan-4-yl]carbamoyl]-2-methanoyl-pyrrolidin-3-yl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2 |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S](O)(=O)=O)[C@H]2C=O |
| SMILES | CACTVS | 3.370 | NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S](O)(=O)=O)[CH]2C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1C[C@@H](CC[N@](C1)CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1CC(CCN(C1)CCN)NC(=O)N2CCC(C2C=O)NS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | FVHVSTMGNMLCNC-YNEHKIRRSA-N |
