PRD_000558
Summary
| Name: | Chymostatin A |
| Formula: | C31 H41 N7 O6 |
| Fomular weight: | 607.701 |
| Component type: | peptide-like |
| Polymer sequences: | PHE, CSI, LEU, PHA |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | polymer |
| Families: | FAM_001004 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(1R)-1-[(2E,4R)-2-iminohexahydropyrimidin-4-yl]-2-{[(2R)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]amino}pentan-2-yl]amino}-2-oxoethyl]carbamoyl}-L-phenylalanine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(1S)-1-[(4S)-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]carbamoylamino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(NC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)Cc1ccccc1)C2NC(=[N@H])NCC2)CC(C)C)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44) |
| InChIKey | InChI | 1.03 | MRXDGVXSWIXTQL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCNC(=N)N2)C(=O)N[C@@H](Cc3ccccc3)C=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCNC(=N)N2)C(=O)N[CH](Cc3ccccc3)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\NCC[C@H](N1)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C=O)NC(=O)N[C@@H](Cc3ccccc3)C(=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)NC(Cc3ccccc3)C(=O)O |
