3WD/PRD_002148
2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
| Created: | 2014-12-01 |
| Last modified: | 2015-03-25 |
3WD/PRD_002148 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4X1I.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 114 |
| Chiral Atom Count | 8 |
| Bond Count | 116 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-[(2-azanyl-2-methyl-propanoyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-N,3-dimethyl-butanamide |
| Formula | C39 H62 N6 O6 S |
| Molecular Weight | 743.011 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c1nccs1)Cc2ccccc2)C(C)C(OC)C3N(C(=O)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C)CC)CCC3 |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[CH](NC(=O)C(C)(C)N)C(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)N |
| Canonical SMILES | CACTVS | 3.385 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)N |
| InChI | InChI | 1.03 | InChI=1S/C39H62N6O6S/c1-11-25(4)33(44(8)37(48)32(24(2)3)43-38(49)39(6,7)40)30(50-9)23-31(46)45-20-15-18-29(45)34(51-10)26(5)35(47)42-28(36-41-19-21-52-36)22-27-16-13-12-14-17-27/h12-14,16-17,19,21,24-26,28-30,32-34H,11,15,18,20,22-23,40H2,1-10H3,(H,42,47)(H,43,49)/t25-,26+,28-,29-,30+,32-,33-,34+/m0/s1 |
| InChIKey | InChI | 1.03 | QAAFNSMAIAVCHE-BZLYQNAUSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 71569947 |
| ChEMBL | CHEMBL3359827 |
