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| Ligand ID | 0QF |
| InChI | 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 | KJPRBAWNGKPDKH-WKEJTYEPSA-N |
| SMILES | | Software | 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 | | 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 | | ACDLabs 12.01 | O=S(=O)(N1CCOCC1)NC(C(=O)NC(SCC)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)Cc3ccccc3 | | 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 | | 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 |
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| Formula | C31 H52 N4 O7 S2 |
| 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;
PD-133,450 |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000025989196
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| PDB chain | 1epq Chain E Residue 327
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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