9B8
(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
| Created: | 2017-05-05 |
| Last modified: | 2017-09-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 70 |
| Chiral Atom Count | 3 |
| Bond Count | 73 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula | C26 H34 N4 O5 S |
| Molecular Weight | 514.637 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4COC4)C(C)(C)C)cc2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4COC4)O |
| Canonical SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4COC4)C(C)(C)C)cc2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4COC4)O |
| InChI | InChI | 1.03 | InChI=1S/C26H34N4O5S/c1-15-21(36-14-28-15)17-7-5-16(6-8-17)10-27-24(33)20-9-19(31)11-30(20)25(34)22(26(2,3)4)29-23(32)18-12-35-13-18/h5-8,14,18-20,22,31H,9-13H2,1-4H3,(H,27,33)(H,29,32)/t19-,20+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | NKBZEWGYKXYCGU-RZUBCFFCSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 117719894 |
| ChEMBL | CHEMBL4225714 |
