PRD_000431
CASPASE-7 INHIBITOR AC-DMQD-CHO
| Created: | 2012-02-03 |
| Last modified: | 2023-09-20 |
PRD_000431 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 2H5J.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 69 |
| Chiral Atom Count | 4 |
| Bond Count | 68 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | CASPASE-7 INHIBITOR AC-DMQD-CHO |
| Systematic Name (OpenEye OEToolkits) | (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid |
| Formula | C20 H33 N5 O10 S |
| Molecular Weight | 535.569 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(CC(=O)O)CO)CCC(=O)N)CCSC)C(NC(=O)C)CC(=O)O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)CC(O)=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)CO |
| Canonical SMILES | CACTVS | 3.370 | CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C20H33N5O10S/c1-10(27)22-14(8-17(31)32)20(35)25-13(5-6-36-2)19(34)24-12(3-4-15(21)28)18(33)23-11(9-26)7-16(29)30/h11-14,26H,3-9H2,1-2H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32)/t11-,12+,13?,14?/m1/s1 |
| InChIKey | InChI | 1.03 | SQVILVRSJQSDOT-KBHBFKLGSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 23586173 |
