PRD_000021
Summary
| Name: | D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide |
| Synonyms: | d-Phe-Pro-Arg chloromethylketone (PPACK) |
| Formula: | C21 H31 Cl N6 O3 |
| Formal charge: | 0 |
| Fomular weight: | 450.962 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, ARG, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000003 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo-hexan-3-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)CCl)CCCNC(=[N@H])N)C2N(C(=O)C(N)Cc1ccccc1)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1 |
| InChIKey | InChI | 1.03 | KWPACVJPAFGBEQ-IKGGRYGDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N |
