PRD_000559
Summary
| Name: | Chymostatin |
| Formula: | C22 H32 N6 O5 |
| Fomular weight: | 460.527 |
| Component type: | peptide-like |
| Polymer sequences: | CSI, LEU, PHA |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | polymer |
| Families: | FAM_001004 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{(2R)-2-(carboxyamino)-2-[(2Z,4R)-2-iminohexahydropyrimidin-4-yl]acetyl}-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [(1S)-1-[(4R)-2-azanylidene-1,3-diazinan-4-yl]-2-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(NC(=O)C(NC(=O)C(NC(=O)O)C1NC(=[N@H])NCC1)CC(C)C)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C22H32N6O5/c1-13(2)10-17(19(30)25-15(12-29)11-14-6-4-3-5-7-14)26-20(31)18(28-22(32)33)16-8-9-24-21(23)27-16/h3-7,12-13,15-18,28H,8-11H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)(H3,23,24,27)/t15-,16+,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | SXZJURLAUWIDJC-MLHJIOFPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(O)=O)[C@H]1CCNC(=N)N1)C(=O)N[C@@H](Cc2ccccc2)C=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(O)=O)[CH]1CCNC(=N)N1)C(=O)N[CH](Cc2ccccc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)[C@H]([C@H]2CCNC(=N)N2)NC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C(C2CCNC(=N)N2)NC(=O)O |
