PRD_002449
Summary
| Name: | (ACE)(1MH)D(B3L)F(1U8) |
| Formula: | C44 H54 N6 O12 |
| Fomular weight: | 858.933 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, 1MH, ASP, B3L, PHE, 1U8 |
| Non-polymer components: | |
| BIRD class: | CASPASE inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[[(2~{S})-2-[[(3~{R})-3-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-pyridin-3-yl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-methyl-hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-(2,6-dimethylphenyl)carbonyloxy-4-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C44H54N6O12/c1-25(2)17-31(47-41(58)35(22-39(56)57)50-42(59)33(46-28(5)51)19-30-15-10-16-45-23-30)20-37(53)48-34(18-29-13-7-6-8-14-29)43(60)49-32(21-38(54)55)36(52)24-62-44(61)40-26(3)11-9-12-27(40)4/h6-16,23,25,31-35H,17-22,24H2,1-5H3,(H,46,51)(H,47,58)(H,48,53)(H,49,60)(H,50,59)(H,54,55)(H,56,57)/t31-,32-,33-,34-,35-/m0/s1 |
| InChIKey | InChI | 1.06 | FLPVCUYMVVOCQG-ZZTWKDBPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc3cccnc3)NC(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc3cccnc3)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3cccnc3)NC(=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)CC(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(Cc3cccnc3)NC(=O)C)C |
