L34
Summary
| Name: | 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONYL-GLUTAMI C ACID |
| Synonyms: | LY345899 |
| Formula: | C20 H21 N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 471.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({4-[(6aR)-3-amino-1-hydroxy-9-oxo-5,6,6a,7-tetrahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[(6aR)-3-amino-1-hydroxy-9-oxo-5,6,6a,7-tetrahydroimidazo[3,4-f]pteridin-8-yl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c4ccc(N3C(=O)N2c1c(nc(nc1O)N)NCC2C3)cc4)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(O)c2N3[C@H](CNc2n1)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | Nc1nc(O)c2N3[CH](CNc2n1)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNc4c(c(nc(n4)N)O)N3C2=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNc4c(c(nc(n4)N)O)N3C2=O |
| 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 |
