PRD_002106
Summary
| Name: | L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-4-{[(1S)-1-carboxybutyl]amino}-3-hydroxy-4-oxo-1-(thiophen-2-yl)butan-2-yl]-3-thiophen-2-yl-L-alaninamide |
| Formula: | C31 H45 N5 O9 S2 |
| Fomular weight: | 695.847 |
| Component type: | peptide-like |
| Polymer sequences: | GLU, ILE, TIH, 36D |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-4-{[(1S)-1-carboxybutyl]amino}-3-hydroxy-4-oxo-1-(thiophen-2-yl)butan-2-yl]-3-thiophen-2-yl-L-alaninamide |
| OpenEye OEToolkits | 1.9.2 | (4S)-4-azanyl-5-[[(2S,3S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-thiophen-2-yl-butan-2-yl]amino]-3-thiophen-2-yl-propan-2-yl]amino]pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(N)C(=O)NC(C(=O)NC(C(=O)NC(Cc1sccc1)C(O)C(=O)NC(C(=O)O)CCC)Cc2sccc2)C(C)CC |
| InChI | InChI | 1.06 | InChI=1S/C31H45N5O9S2/c1-4-8-21(31(44)45)33-30(43)26(39)22(15-18-9-6-13-46-18)34-28(41)23(16-19-10-7-14-47-19)35-29(42)25(17(3)5-2)36-27(40)20(32)11-12-24(37)38/h6-7,9-10,13-14,17,20-23,25-26,39H,4-5,8,11-12,15-16,32H2,1-3H3,(H,33,43)(H,34,41)(H,35,42)(H,36,40)(H,37,38)(H,44,45)/t17-,20-,21-,22-,23-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | RNIFVMRORLIQKP-YLSRMWDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1sccc1)NC(=O)[C@H](Cc2sccc2)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(=O)[CH](O)[CH](Cc1sccc1)NC(=O)[CH](Cc2sccc2)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(=O)[C@@H]([C@H](Cc1cccs1)NC(=O)[C@H](Cc2cccs2)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)NC(=O)C(C(Cc1cccs1)NC(=O)C(Cc2cccs2)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)N)O |
