data_LG7
# 
_chem_comp.id                                    LG7 
_chem_comp.name                                  4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        307.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LG7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2IHQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
LG7 C13 C13 C 0 1 Y N N 27.812 4.260  3.914 5.664  2.917  3.096  C13 LG7 1  
LG7 C18 C18 C 0 1 Y N N 22.585 4.404  4.498 3.422  6.677  5.635  C18 LG7 2  
LG7 C17 C17 C 0 1 Y N N 23.513 5.364  4.252 4.742  6.240  5.516  C17 LG7 3  
LG7 C16 C16 C 0 1 Y N N 24.911 4.891  4.149 5.060  5.133  4.712  C16 LG7 4  
LG7 C15 C15 C 0 1 Y N N 25.995 5.894  3.881 6.383  4.679  4.581  C15 LG7 5  
LG7 C19 C19 C 0 1 Y N N 22.945 3.026  4.663 2.405  6.016  4.953  C19 LG7 6  
LG7 C20 C20 C 0 1 Y N N 24.309 2.521  4.571 2.703  4.915  4.149  C20 LG7 7  
LG7 C21 C21 C 0 1 Y N N 25.324 3.543  4.302 4.026  4.461  4.018  C21 LG7 8  
LG7 C22 C22 C 0 1 N N N 25.574 7.280  3.802 7.482  5.311  5.254  C22 LG7 9  
LG7 C12 C12 C 0 1 Y N N 26.761 3.249  4.173 4.338  3.350  3.210  C12 LG7 10 
LG7 O1  O1  O 0 1 N N N 30.252 0.944  3.243 0.086  3.417  1.141  O1  LG7 11 
LG7 C2  C2  C 0 1 N N R 29.947 -0.083 4.142 0.490  2.272  0.400  C2  LG7 12 
LG7 C3  C3  C 0 1 N N N 29.544 -1.382 3.236 -0.315 1.043  0.860  C3  LG7 13 
LG7 C4  C4  C 0 1 N N N 27.921 -1.376 3.124 0.408  0.577  2.130  C4  LG7 14 
LG7 N5  N5  N 0 1 N N N 27.815 -0.005 3.787 1.732  1.151  1.992  N5  LG7 15 
LG7 C6  C6  C 0 1 N N S 28.565 0.221  4.924 1.907  1.869  0.763  C6  LG7 16 
LG7 C7  C7  C 0 1 N N N 28.250 1.659  5.279 2.917  2.916  1.185  C7  LG7 17 
LG7 O8  O8  O 0 1 N N N 28.820 2.262  6.343 3.285  3.795  0.417  O8  LG7 18 
LG7 N9  N9  N 0 1 N N N 27.346 2.040  4.295 3.334  2.631  2.486  N9  LG7 19 
LG7 C10 C10 C 0 1 N N N 27.100 1.035  3.415 2.563  1.589  3.021  C10 LG7 20 
LG7 O11 O11 O 0 1 N N N 26.365 1.045  2.439 2.501  1.191  4.178  O11 LG7 21 
LG7 C14 C14 C 0 1 Y N N 27.419 5.575  3.751 6.681  3.578  3.778  C14 LG7 22 
LG7 N23 N23 N 0 1 N N N 25.228 8.421  3.739 8.367  5.820  5.795  N23 LG7 23 
LG7 H13 H13 H 0 1 N N N 28.853 3.978  3.854 5.911  2.060  2.474  H13 LG7 24 
LG7 H18 H18 H 0 1 N N N 21.545 4.687  4.572 3.189  7.535  6.259  H18 LG7 25 
LG7 H17 H17 H 0 1 N N N 23.248 6.405  4.139 5.504  6.786  6.067  H17 LG7 26 
LG7 H19 H19 H 0 1 N N N 22.156 2.318  4.868 1.378  6.357  5.046  H19 LG7 27 
LG7 H20 H20 H 0 1 N N N 24.553 1.476  4.692 1.880  4.427  3.633  H20 LG7 28 
LG7 HO1 HO1 H 0 1 N N N 30.321 1.767  3.713 -0.167 3.103  2.024  HO1 LG7 29 
LG7 H2  H2  H 0 1 N N N 30.797 -0.206 4.829 0.366  2.489  -0.664 H2  LG7 30 
LG7 H31 1H3 H 0 1 N N N 29.894 -2.309 3.713 -0.257 0.257  0.098  H31 LG7 31 
LG7 H32 2H3 H 0 1 N N N 30.012 -1.334 2.242 -1.368 1.264  1.059  H32 LG7 32 
LG7 H41 1H4 H 0 1 N N N 27.515 -1.443 2.104 -0.061 0.969  3.038  H41 LG7 33 
LG7 H42 2H4 H 0 1 N N N 27.357 -2.217 3.552 0.481  -0.511 2.196  H42 LG7 34 
LG7 H6  H6  H 0 1 N N N 28.473 -0.313 5.881 2.348  1.181  0.033  H6  LG7 35 
LG7 H14 H14 H 0 1 N N N 28.142 6.347  3.534 7.703  3.222  3.673  H14 LG7 36 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
LG7 C13 C14 SING Y N 1  
LG7 C13 C12 DOUB Y N 2  
LG7 C13 H13 SING N N 3  
LG7 C18 C17 SING Y N 4  
LG7 C18 C19 DOUB Y N 5  
LG7 C18 H18 SING N N 6  
LG7 C17 C16 DOUB Y N 7  
LG7 C17 H17 SING N N 8  
LG7 C16 C15 SING Y N 9  
LG7 C16 C21 SING Y N 10 
LG7 C15 C14 DOUB Y N 11 
LG7 C15 C22 SING N N 12 
LG7 C19 C20 SING Y N 13 
LG7 C19 H19 SING N N 14 
LG7 C20 C21 DOUB Y N 15 
LG7 C20 H20 SING N N 16 
LG7 C21 C12 SING Y N 17 
LG7 C22 N23 TRIP N N 18 
LG7 C12 N9  SING N N 19 
LG7 O1  C2  SING N N 20 
LG7 O1  HO1 SING N N 21 
LG7 C2  C3  SING N N 22 
LG7 C2  C6  SING N N 23 
LG7 C2  H2  SING N N 24 
LG7 C3  C4  SING N N 25 
LG7 C3  H31 SING N N 26 
LG7 C3  H32 SING N N 27 
LG7 C4  N5  SING N N 28 
LG7 C4  H41 SING N N 29 
LG7 C4  H42 SING N N 30 
LG7 N5  C10 SING N N 31 
LG7 N5  C6  SING N N 32 
LG7 C6  C7  SING N N 33 
LG7 C6  H6  SING N N 34 
LG7 C7  N9  SING N N 35 
LG7 C7  O8  DOUB N N 36 
LG7 N9  C10 SING N N 37 
LG7 C10 O11 DOUB N N 38 
LG7 C14 H14 SING N N 39 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
LG7 SMILES           ACDLabs              10.04 N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4                                                                                      
LG7 InChI            InChI                1.02b InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1 
LG7 InChIKey         InChI                1.02b NHBIWLQQJPSMNP-CABCVRREBW                                                                                                       
LG7 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34                                                                              
LG7 SMILES           CACTVS               3.341 O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34                                                                                  
LG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N                                                                            
LG7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LG7 "SYSTEMATIC NAME" ACDLabs              10.04 4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]naphthalene-1-carbonitrile   
LG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile 
# 
