TGQ
Summary
| Name: | (2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid |
| Formula: | C20 H25 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 459.456 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,22,25,26,31)/t11-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | ZHKQAQKGVKBJPP-YPMHNXCESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CN(C[CH]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(CC1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O |
