PRD_000268
Summary
| Name: | L-364,099 |
| Formula: | C54 H77 N11 O11 |
| Fomular weight: | 1056.256 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, HIS, PRO, PHE, HIS, STA, LEU, PHE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000139 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-prolyl-L-phenylalanyl-N-[(3R,4R)-1-({(2R)-1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)Cc2[nH+]cnc2)Cc3ccccc3)C5N(C(=O)C(NC(=O)OC(C)(C)C)Cc4[nH+]cnc4)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C54H75N11O11/c1-32(2)21-38(45(66)27-46(67)59-39(22-33(3)4)47(68)63-43(52(73)74)24-35-17-12-9-13-18-35)60-49(70)41(25-36-28-55-30-57-36)61-48(69)40(23-34-15-10-8-11-16-34)62-50(71)44-19-14-20-65(44)51(72)42(26-37-29-56-31-58-37)64-53(75)76-54(5,6)7/h8-13,15-18,28-33,38-45,66H,14,19-27H2,1-7H3,(H,55,57)(H,56,58)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68)(H,64,75)(H,73,74)/p+2/t38-,39-,40-,41+,42-,43?,44+,45-/m1/s1 |
| InChIKey | InChI | 1.03 | JWIBKWNAUPIMEE-PUHBXTPYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc5ccccc5)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)[CH](O)CC(=O)N[CH](CC(C)C)C(=O)NC(Cc5ccccc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)O)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3ccccc3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C |
