PRD_002168
Summary
| Name: | N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide |
| Formula: | C34 H51 N7 O7 |
| Formal charge: | 0 |
| Fomular weight: | 669.811 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, GGB, VAL, STA, PEA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide |
| OpenEye OEToolkits | 1.9.2 | (phenylmethyl) N-[(2S)-4-carbamimidamidooxy-1-[[(2S)-3-methyl-1-[[(3S,4S)-6-methyl-3-oxidanyl-1-oxidanylidene-1-(2-phenylethylamino)heptan-4-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCON\C(=N)N)cccc2 |
| InChI | InChI | 1.03 | InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | VAHRPHLZONNTFF-NUISNXNRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc2ccccc2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[CH](O)CC(=O)NCCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc1ccccc1)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C(C)C)NC(=O)C(CCONC(=N)N)NC(=O)OCc2ccccc2 |
