PRD_002107
Summary
| Name: | L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-4-{[(1S)-1-carboxybutyl]amino}-3-hydroxy-1-(thiophen-2-yl)butan-2-yl]-3-thiophen-2-yl-L-alaninamide |
| Formula: | C31 H47 N5 O8 S2 |
| Fomular weight: | 681.864 |
| Component type: | peptide-like |
| Polymer sequences: | GLU, ILE, TIH, TVA |
| 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-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-[[(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)CNC(C(=O)O)CCC)Cc2sccc2)C(C)CC |
| InChI | InChI | 1.06 | InChI=1S/C31H47N5O8S2/c1-4-8-22(31(43)44)33-17-25(37)23(15-19-9-6-13-45-19)34-29(41)24(16-20-10-7-14-46-20)35-30(42)27(18(3)5-2)36-28(40)21(32)11-12-26(38)39/h6-7,9-10,13-14,18,21-25,27,33,37H,4-5,8,11-12,15-17,32H2,1-3H3,(H,34,41)(H,35,42)(H,36,40)(H,38,39)(H,43,44)/t18-,21-,22-,23-,24-,25+,27-/m0/s1 |
| InChIKey | InChI | 1.06 | FDCIHHBJRPHRAO-DZUHKJHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC[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[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[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)NCC(C(Cc1cccs1)NC(=O)C(Cc2cccs2)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)N)O |
