L1A
Summary
| Name: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE |
| Formula: | C33 H50 N6 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 706.916 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2R,3R,4S)-1-[(1R)-1-cyclohex-3-enyl]-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-1-oxo-propan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](O)[C@H](O)[C@@H](C[C@@H]1CCC=CC1)NC(=O)[C@H](Cc2csc(N)n2)NC(=O)[C@H](Cc3ccccc3)N[S](=O)(=O)N4CCOCC4 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](O)[CH](O)[CH](C[CH]1CCC=CC1)NC(=O)[CH](Cc2csc(N)n2)NC(=O)[CH](Cc3ccccc3)N[S](=O)(=O)N4CCOCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H]([C@@H]([C@@H](C[C@@H]1CCC=CC1)NC(=O)[C@H](Cc2csc(n2)N)NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)N4CCOCC4)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(C(CC1CCC=CC1)NC(=O)C(Cc2csc(n2)N)NC(=O)C(Cc3ccccc3)NS(=O)(=O)N4CCOCC4)O)O |
| InChI | InChI | 1.03 | InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | NZCOCZHRRKSGSQ-LUFJSDQJSA-N |
