PRD_000960
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-L-isoleucinamide |
| Formula: | C35 H42 F4 N4 O11 |
| Fomular weight: | 770.722 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, VAL, GLU, ILE, 4H0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_900024 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S,3S)-3-methyl-1-[[(3R)-1-oxidanyl-1,4-bis(oxidanylidene)-5-[2,3,5,6-tetrakis(fluoranyl)phenoxy]pentan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)COc2c(F)c(F)cc(F)c2F)CC(=O)O)C(C)CC)CCC(=O)O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C35H42F4N4O11/c1-5-18(4)30(34(51)41-23(14-26(47)48)24(44)16-53-31-27(38)20(36)13-21(37)28(31)39)42-32(49)22(11-12-25(45)46)40-33(50)29(17(2)3)43-35(52)54-15-19-9-7-6-8-10-19/h6-10,13,17-18,22-23,29-30H,5,11-12,14-16H2,1-4H3,(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,45,46)(H,47,48)/t18-,22+,23+,29-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | ROSKRCXAHPVVRB-ULSYJBFESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COc2c(F)c(F)cc(F)c2F |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](CC(O)=O)C(=O)COc2c(F)c(F)cc(F)c2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)COc1c(c(cc(c1F)F)F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CC(=O)O)C(=O)COc1c(c(cc(c1F)F)F)F)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)OCc2ccccc2 |
