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| Ligand ID | MV7 |
| InChI | InChI=1S/C45H55F2N5O10S/c1-28(2)41(45(57)48-26-30-13-9-7-10-14-30)51-44(56)40(61-18-17-60-5)25-39(53)38(27-62-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(4)63(6,58)59)42(54)49-29(3)31-15-11-8-12-16-31/h7-16,19-24,28-29,38-41,53H,17-18,25-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1 |
| InChIKey | RSTFVOGBJGGSOD-NDKACYJFSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](COc3cc(cc(c3)F)F)[C@H](C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4)OCCOC)O | | CACTVS 3.370 | COCCO[CH](C[CH](O)[CH](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[CH](C(C)C)C(=O)NCc4ccccc4 | | OpenEye OEToolkits 1.7.0 | CC(C)C(C(=O)NCc1ccccc1)NC(=O)C(CC(C(COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O)OCCOC | | CACTVS 3.370 | COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4 | | ACDLabs 12.01 | O=C(NCc1ccccc1)C(NC(=O)C(OCCOC)CC(O)C(NC(=O)c3cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)c3)COc4cc(F)cc(F)c4)C(C)C |
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| Formula | C45 H55 F2 N5 O10 S |
| Name | N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;
N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2-methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino)-N'-((R)-1-phenyl-ethyl)-isophthalamide |
| ChEMBL | CHEMBL591644 |
| DrugBank | |
| ZINC | ZINC000150344683
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| PDB chain | 3i25 Chain A Residue 531
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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