PRD_000925
Summary
| Name: | Caspase inhibitor |
| Formula: | C42 H58 N6 O12 |
| Fomular weight: | 838.943 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, 1MH, ASP, B3L, HLX, 1U8 |
| Non-polymer components: | |
| BIRD class: | CASPASE inhibitor |
| Represented as: | polymer |
| Families: | FAM_900025 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-3-(pyridin-3-yl)-L-alanyl-N-[(3S)-1-{[(2S)-1-({(2R)-1-carboxy-4-[(2,6-dimethylbenzoyl)oxy]-3-oxobutan-2-yl}amino)-5-methyl-1-oxohexan-2-yl]amino}-5-methyl-1-oxohexan-3-yl]-L-alpha-asparagine |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-yl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-methyl-hexanoyl]amino]-5-methyl-hexanoyl]amino]-5-(2,6-dimethylphenyl)carbonyloxy-4-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC(=O)C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C)Cc1cccnc1)CC(=O)O)CC(C)C)CCC(C)C)CC(=O)O)c2c(cccc2C)C |
| InChI | InChI | 1.03 | InChI=1S/C42H58N6O12/c1-23(2)13-14-30(39(56)47-31(19-36(52)53)34(50)22-60-42(59)38-25(5)10-8-11-26(38)6)46-35(51)18-29(16-24(3)4)45-40(57)33(20-37(54)55)48-41(58)32(44-27(7)49)17-28-12-9-15-43-21-28/h8-12,15,21,23-24,29-33H,13-14,16-20,22H2,1-7H3,(H,44,49)(H,45,57)(H,46,51)(H,47,56)(H,48,58)(H,52,53)(H,54,55) |
| InChIKey | InChI | 1.03 | OFWZRBAKMRNDEC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CC[C@H](NC(=O)C[C@@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccnc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C |
| SMILES | CACTVS | 3.370 | CC(C)CC[CH](NC(=O)C[CH](CC(C)C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc1cccnc1)NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(C)C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cccnc2)NC(=O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(CCC(C)C)NC(=O)CC(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(Cc2cccnc2)NC(=O)C)C |
