2YT
Summary
| Name: | L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide |
| Synonyms: | PHE-PHE-ARG-chloromethylketone |
| Formula: | C25 H35 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 503.037 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-N-[(2S)-1-[[(2S,3S)-6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20-,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | ZKHBINZTIMXMQW-MYGLTJDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/N)\NCCC[C@@H]([C@@H](CCl)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(CCl)O)N |
