PRD_000431
Summary
| Name: | CASPASE-7 INHIBITOR AC-DMQD-CHO |
| Formula: | C20 H33 N5 O10 S |
| Fomular weight: | 535.569 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, MET, GLN, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-methionyl-N~1~-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-glutamamide |
| OpenEye OEToolkits | 1.7.6 | (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 |
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 |
| 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 |
| SMILES_CANONICAL | 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 |
| 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_CANONICAL | 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 |
| 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 |
