EEA
Summary
| Name: | N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide |
| Formula: | C28 H29 Cl N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 585.005 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-azanyl-4-[[(2S)-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3onc(c2ccc(c1cccc(Cl)c1)cc2)c3)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H29ClN4O8/c29-19-3-1-2-18(14-19)16-4-6-17(7-5-16)23-15-20(41-33-23)8-11-24(34)31-22(10-13-26(37)38)28(40)32-21(27(30)39)9-12-25(35)36/h1-7,14-15,21-22H,8-13H2,(H2,30,39)(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | KOVQMCGGWATESY-VXKWHMMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.370 | NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N |
