PRD_002103
Summary
| Name: | L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-1-{[(1R)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide |
| Formula: | C30 H51 N5 O8 S |
| Fomular weight: | 641.82 |
| Component type: | peptide-like |
| Polymer sequences: | GLU, ILE, TIH, LHE |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-1-{[(1R)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide |
| OpenEye OEToolkits | 1.9.2 | (4S)-4-azanyl-5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2R,3S)-5-methyl-2-oxidanyl-1-[[(2S)-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]hexan-3-yl]amino]-1-oxidanylidene-3-thiophen-2-yl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)CC)Cc1sccc1)CC(C)C)CCC |
| InChI | InChI | 1.06 | InChI=1S/C30H51N5O8S/c1-6-9-21(30(42)43)32-16-24(36)22(14-17(3)4)33-28(40)23(15-19-10-8-13-44-19)34-29(41)26(18(5)7-2)35-27(39)20(31)11-12-25(37)38/h8,10,13,17-18,20-24,26,32,36H,6-7,9,11-12,14-16,31H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)(H,37,38)(H,42,43)/t18-,20-,21-,22-,23-,24+,26-/m0/s1 |
| InChIKey | InChI | 1.06 | DJNGMVFMQCYAIT-FGDAERKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1sccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC[CH](NC[CH](O)[CH](CC(C)C)NC(=O)[CH](Cc1sccc1)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)[CH](C)CC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](C(=O)O)NC[C@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(C(=O)O)NCC(C(CC(C)C)NC(=O)C(Cc1cccs1)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)N)O |
