PRD_000924
Summary
| Name: | Ac-DEVD-CMK |
| Formula: | C21 H33 Cl N4 O11 |
| Fomular weight: | 552.96 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, GLU, VAL, AKZ, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000150 |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl)amino]-5-chloro-2,3,5-trideoxy-D-threo-pentonic acid |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(3S)-5-chloranyl-1,4-bis(oxidanyl)-1-oxidanylidene-pentan-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(=O)O)C(O)CCl)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H33ClN4O11/c1-9(2)18(21(37)25-12(6-16(31)32)14(28)8-22)26-19(35)11(4-5-15(29)30)24-20(36)13(7-17(33)34)23-10(3)27/h9,11-14,18,28H,4-8H2,1-3H3,(H,23,27)(H,24,36)(H,25,37)(H,26,35)(H,29,30)(H,31,32)(H,33,34)/t11?,12-,13+,14-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | SHEGYZHNMSOJBK-DJQDYWCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(O)=O)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(CCl)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC(=O)O)C(CCl)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C |
