3WY/PRD_002153
2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
| Created: | 2014-12-01 |
| Last modified: | 2015-03-25 |
3WY/PRD_002153 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4X20.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 115 |
| Chiral Atom Count | 9 |
| Bond Count | 117 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpyrrolidin-2-yl]carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid |
| Formula | C39 H63 N5 O8 |
| Molecular Weight | 729.946 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C3(NCCC3)C)C(C)C)C)C(C)CC |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)[C]3(C)CCCN3)C(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C3(CCCN3)C |
| 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)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@]3(C)CCCN3)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)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@]3(CCCN3)C |
| InChI | InChI | 1.03 | InChI=1S/C39H63N5O8/c1-10-25(4)33(43(7)36(47)32(24(2)3)42-38(50)39(6)19-15-20-40-39)30(51-8)23-31(45)44-21-14-18-29(44)34(52-9)26(5)35(46)41-28(37(48)49)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-30,32-34,40H,10,14-15,18-23H2,1-9H3,(H,41,46)(H,42,50)(H,48,49)/t25-,26+,28-,29-,30+,32-,33-,34+,39-/m0/s1 |
| InChIKey | InChI | 1.03 | IHPVMHRTGNEZNG-SJZZQOMKSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 71569001 |
