PRD_000345
Summary
| Name: | Ac-pTyr-Glu-Glu-Ile, pYEEI |
| Formula: | C28 H39 N4 O14 P |
| Fomular weight: | 686.601 |
| Component type: | peptide-like |
| Polymer sequences: | AY0, GLU, GLU, ILE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000217 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-({(1R,2S,3R)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | (2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(1R,2S,3S)-2-(methylcarbamoyl)-3-(4-phosphonooxyphenyl)cyclopropyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CCC(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H39N4O14P/c1-4-13(2)23(28(41)42)32-25(38)17(10-12-19(35)36)30-24(37)16(9-11-18(33)34)31-27(40)22-20(21(22)26(39)29-3)14-5-7-15(8-6-14)46-47(43,44)45/h5-8,13,16-17,20-23H,4,9-12H2,1-3H3,(H,29,39)(H,30,37)(H,31,40)(H,32,38)(H,33,34)(H,35,36)(H,41,42)(H2,43,44,45)/t13-,16+,17+,20-,21-,22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | ZWWHXCGEWMYEHI-XGTWRLDISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H]1[C@@H]([C@@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1[C@H]([C@@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O |
