PRD_000356
Summary
| Name: | N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide |
| Synonyms: | PD-133,450 |
| Formula: | C31 H52 N4 O7 S2 |
| Formal charge: | 0 |
| Fomular weight: | 656.897 |
| Component type: | peptide-like |
| Polymer sequences: | SOT, PHE, GSC, XAO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-N-[(1S)-2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-1-ethylsulfanyl-2-oxo-ethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N1CCOCC1)NC(C(=O)NC(SCC)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCS[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C |
| SMILES | CACTVS | 3.370 | CCS[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)[CH](O)CC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCS[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N3CCOCC3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCSC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)NC(=O)C(Cc2ccccc2)NS(=O)(=O)N3CCOCC3 |
| InChI | InChI | 1.03 | InChI=1S/C31H52N4O7S2/c1-4-43-31(30(39)32-25(20-23-11-7-5-8-12-23)28(37)27(36)19-22(2)3)33-29(38)26(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h6,9-10,13-14,22-23,25-28,31,34,36-37H,4-5,7-8,11-12,15-21H2,1-3H3,(H,32,39)(H,33,38)/t25-,26-,27-,28+,31-/m0/s1 |
| InChIKey | InChI | 1.03 | KJPRBAWNGKPDKH-WKEJTYEPSA-N |
