PRD_002435
Summary
| Name: | |
| Formula: | C49 H86 N5 O8 |
| Fomular weight: | 873.236 |
| Component type: | peptide-like |
| Polymer sequences: | V9M, VAL, 3WT, 3WU, 3FB |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-1-[[(2~{S})-1-[[(3~{R},4~{S},5~{S})-3-methoxy-1-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxidanylidene-3-[[(2~{S})-4-oxidanyl-4-oxidanylidene-1-phenyl-butan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-methyl-[(3~{R})-3,5,5-trimethylhexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C49H85N5O8/c1-16-34(7)44(53(13)48(60)42(31(2)3)51-47(59)43(32(4)5)52(12)26-24-33(6)30-49(9,10)11)39(61-14)29-40(55)54-25-20-23-38(54)45(62-15)35(8)46(58)50-37(28-41(56)57)27-36-21-18-17-19-22-36/h17-19,21-22,31-35,37-39,42-45H,16,20,23-30H2,1-15H3,(H,50,58)(H,51,59)(H,56,57)/p+1/t33-,34-,35+,37-,38-,39+,42-,43-,44-,45+/m0/s1 |
| InChIKey | InChI | 1.06 | WDDVTINEUNZPAI-YCKCKUQSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CC(O)=O)Cc2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH+](C)CC[C@H](C)CC(C)(C)C)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](CC(O)=O)Cc2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)[NH+](C)CC[CH](C)CC(C)(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)CC(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH+](C)CC[C@H](C)CC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)CC(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)CCC(C)CC(C)(C)C |
