YMJ
(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
| Created: | 2021-03-12 |
| Last modified: | 2024-09-27 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 76 |
| Chiral Atom Count | 4 |
| Bond Count | 77 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
|---|---|
| Name | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-2-[[(2~{S})-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
| Formula | C23 H41 N3 O8 S |
| Molecular Weight | 519.652 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
| SMILES | CACTVS | 3.385 | CCC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O |
| Canonical SMILES | CACTVS | 3.385 | CCC[C@@H]1CC[C@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,16-,17-,18-,19-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | VCQYBHSDNWQLAS-ZXLNZJBRSA-N |
