LY3
Summary
Name: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID |
Synonyms: | LY341770 |
Formula: | C20 H21 N9 O4 |
Formal charge: | 0 |
Formula weight: | 451.439 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2S)-2-[({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid |
OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-4-(2H-1,2,3,4-tetrazol-5-yl)butanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)CCc4nnnn4 |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1 |
SMILES | CACTVS | 3.341 | NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCc4n[nH]nn4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCc4n[nH]nn4)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | MXAFDBCLWLMXSI-ZDUSSCGKSA-N |