PRD_000391
Summary
| Name: | 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid |
| Formula: | C26 H33 Br N2 O6 S |
| Formal charge: | 0 |
| Fomular weight: | 581.519 |
| Component type: | peptide-like |
| Polymer sequences: | IRA, VAL, RH0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid |
| OpenEye OEToolkits | 1.7.0 | (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[2-(5-bromo-2-methoxy-phenyl)ethanoylamino]-3-methyl-butanoyl]amino]-4-hydroxy-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(CC(=O)O)C(O)CSCc2ccccc2)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2 |
| SMILES | CACTVS | 3.370 | COc1ccc(Br)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)[CH](O)CSCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)[C@@H](CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(C(=O)NC(CC(=O)O)C(CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br |
| InChI | InChI | 1.03 | InChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | IQHLJYZLDAEITK-BKSPAHHJSA-N |
