LUD
Summary
| Name: | N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid |
| Formula: | C20 H21 N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 471.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[(6~{a}~{R})-3-azanyl-1,9-bis(oxidanylidene)-5,6,6~{a},7-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-8-yl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N |
| InChI | InChI | 1.03 | InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | JSNFRYBHBVDHSG-NEPJUHHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC2=C(N3[C@H](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC2=C(N3[CH](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C(N3C2=O)C(=O)NC(=N4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2=O)C(=O)NC(=N4)N |
