PRD_000466
Summary
| Name: | (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid |
| Formula: | C20 H30 N6 O5 |
| Formal charge: | 0 |
| Fomular weight: | 434.489 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VR0, MEA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc1)C |
| InChI | InChI | 1.03 | InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | NXHZAKRRBAPHDQ-HOTGVXAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\NCCC[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)C)/NC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C)C(Cc1ccccc1)C(=O)O |
