ZBF
Summary
| Name: | L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine |
| Formula: | C20 H24 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 448.427 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-5-[[(2S)-5-[(3-ethynylphenyl)-oxidanyl-amino]-1-(2-hydroxy-2-oxoethylamino)-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CCC(=O)N(O)c1cc(C#C)ccc1 |
| InChI | InChI | 1.03 | InChI=1S/C20H24N4O8/c1-2-12-4-3-5-13(10-12)24(32)17(26)9-7-15(19(29)22-11-18(27)28)23-16(25)8-6-14(21)20(30)31/h1,3-5,10,14-15,32H,6-9,11,21H2,(H,22,29)(H,23,25)(H,27,28)(H,30,31)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | DNHXPPJCZZCCCC-GJZGRUSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1cccc(c1)C#C)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCC(=O)N[CH](CCC(=O)N(O)c1cccc(c1)C#C)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#Cc1cccc(c1)N(C(=O)CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#Cc1cccc(c1)N(C(=O)CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O |
