PRD_000425
Summary
| Name: | Caspase-2 Inhibitor; Ac-VDVAD-Cho |
| Formula: | C23 H39 N5 O10 |
| Fomular weight: | 545.583 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, ASP, VAL, ALA, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)CC(=O)O)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H39N5O10/c1-10(2)18(25-13(6)30)23(38)27-15(8-17(33)34)21(36)28-19(11(3)4)22(37)24-12(5)20(35)26-14(9-29)7-16(31)32/h10-12,14-15,18-19,29H,7-9H2,1-6H3,(H,24,37)(H,25,30)(H,26,35)(H,27,38)(H,28,36)(H,31,32)(H,33,34)/t12-,14+,15?,18?,19?/m0/s1 |
| InChIKey | InChI | 1.03 | GMNMHWUHFJLGLK-BPIPLQBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](C)C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CC(=O)O)CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)CO)NC(=O)C |
