PRD_002263
Summary
Name: | N-[(1R)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide |
Formula: | C31 H47 N5 O4 S |
Fomular weight: | 585.801 |
Component type: | peptide-like |
Polymer sequences: | 8AS, 8AV, 8AY, PPI |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Program | Version | Name |
ACDLabs | 12.01 | N-[(1R)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide |
OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(1~{S})-1-cyclohexyl-2-(3-morpholin-4-ylpropanoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(CCN1CCOCC1)NCC(NC(C(NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCCC4 |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4 |
SMILES | CACTVS | 3.385 | CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)CCN3CCOCC3)C4CCCCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)CCN3CCOCC3)C4CCCCC4 |