data_O54
# 
_chem_comp.id                                    O54 
_chem_comp.name                                  "1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-12 
_chem_comp.pdbx_modified_date                    2017-04-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        320.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O54 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5MMN 
_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 
O54 O1  O1  O 0 1 N N N -45.573 5.166  4.837  4.110  -0.627 -0.095 O1  O54 1  
O54 C2  C1  C 0 1 N N N -45.136 4.991  3.689  3.734  0.527  -0.016 C2  O54 2  
O54 N4  N1  N 0 1 N N N -44.052 5.652  3.285  4.628  1.533  -0.084 N4  O54 3  
O54 C6  C2  C 0 1 N N N -43.394 6.648  4.131  6.053  1.237  -0.253 C6  O54 4  
O54 C9  C3  C 0 1 N N N -42.865 7.746  3.256  6.844  2.546  -0.300 C9  O54 5  
O54 N3  N2  N 0 1 N N N -45.627 4.126  2.790  2.422  0.800  0.133  N3  O54 6  
O54 C5  C4  C 0 1 Y N N -46.797 3.394  2.902  1.486  -0.233 0.092  C5  O54 7  
O54 C8  C5  C 0 1 Y N N -47.489 3.168  4.092  0.141  0.073  0.141  C8  O54 8  
O54 C11 C6  C 0 1 Y N N -48.734 2.481  4.095  -0.787 -0.976 0.097  C11 O54 9  
O54 C13 C7  C 0 1 Y N N -49.450 2.224  5.279  -2.181 -0.748 0.143  C13 O54 10 
O54 C16 C8  C 0 1 Y N N -50.660 1.537  5.217  -3.043 -1.831 0.097  C16 O54 11 
O54 C17 C9  C 0 1 Y N N -51.173 1.130  3.992  -2.550 -3.128 0.007  C17 O54 12 
O54 C14 C10 C 0 1 Y N N -50.469 1.391  2.801  -1.210 -3.373 -0.039 C14 O54 13 
O54 C18 C11 C 0 1 N N N -51.086 0.918  1.500  -0.707 -4.790 -0.137 C18 O54 14 
O54 C12 C12 C 0 1 Y N N -49.250 2.082  2.853  -0.300 -2.306 0.005  C12 O54 15 
O54 C10 C13 C 0 1 Y N N -48.505 2.368  1.675  1.088  -2.514 -0.038 C10 O54 16 
O54 N7  N3  N 0 1 Y N N -47.318 3.026  1.715  1.910  -1.491 0.001  N7  O54 17 
O54 C15 C14 C 0 1 Y N N -48.970 2.630  6.638  -2.713 0.631  0.240  C15 O54 18 
O54 C20 C15 C 0 1 Y N N -48.369 3.873  6.903  -2.231 1.521  1.205  C20 O54 19 
O54 C22 C16 C 0 1 Y N N -47.939 4.168  8.186  -2.754 2.796  1.259  C22 O54 20 
O54 N23 N4  N 0 1 Y N N -48.123 3.285  9.192  -3.696 3.178  0.418  N23 O54 21 
O54 C21 C17 C 0 1 Y N N -48.692 2.090  8.984  -4.179 2.370  -0.507 C21 O54 22 
O54 C24 C18 C 0 1 N N N -48.872 1.120  10.130 -5.255 2.865  -1.439 C24 O54 23 
O54 C19 C19 C 0 1 Y N N -49.133 1.745  7.716  -3.708 1.081  -0.636 C19 O54 24 
O54 H1  H1  H 0 1 N N N -43.677 5.462  2.378  4.328  2.454  -0.022 H1  O54 25 
O54 H2  H2  H 0 1 N N N -42.564 6.178  4.679  6.400  0.633  0.585  H2  O54 26 
O54 H3  H3  H 0 1 N N N -44.118 7.062  4.848  6.202  0.688  -1.183 H3  O54 27 
O54 H4  H4  H 0 1 N N N -42.367 8.504  3.879  7.904  2.325  -0.426 H4  O54 28 
O54 H5  H5  H 0 1 N N N -42.143 7.328  2.539  6.497  3.150  -1.138 H5  O54 29 
O54 H6  H6  H 0 1 N N N -43.698 8.211  2.708  6.694  3.094  0.630  H6  O54 30 
O54 H7  H7  H 0 1 N N N -45.094 3.996  1.954  2.130  1.714  0.270  H7  O54 31 
O54 H8  H8  H 0 1 N N N -47.073 3.520  5.025  -0.189 1.099  0.211  H8  O54 32 
O54 H9  H9  H 0 1 N N N -51.202 1.320  6.126  -4.110 -1.666 0.132  H9  O54 33 
O54 H10 H10 H 0 1 N N N -52.119 0.610  3.953  -3.242 -3.956 -0.028 H10 O54 34 
O54 H11 H11 H 0 1 N N N -50.735 -0.100 1.276  -0.562 -5.194 0.865  H11 O54 35 
O54 H12 H12 H 0 1 N N N -52.182 0.915  1.594  -1.436 -5.399 -0.673 H12 O54 36 
O54 H13 H13 H 0 1 N N N -50.789 1.596  0.686  0.242  -4.802 -0.675 H13 O54 37 
O54 H14 H14 H 0 1 N N N -48.896 2.052  0.719  1.480  -3.517 -0.113 H14 O54 38 
O54 H15 H15 H 0 1 N N N -48.243 4.595  6.109  -1.460 1.215  1.897  H15 O54 39 
O54 H16 H16 H 0 1 N N N -47.453 5.112  8.384  -2.389 3.491  2.001  H16 O54 40 
O54 H17 H17 H 0 1 N N N -48.478 1.567  11.055 -4.794 3.309  -2.322 H17 O54 41 
O54 H18 H18 H 0 1 N N N -49.942 0.898  10.258 -5.888 2.031  -1.739 H18 O54 42 
O54 H19 H19 H 0 1 N N N -48.328 0.189  9.911  -5.860 3.615  -0.929 H19 O54 43 
O54 H20 H20 H 0 1 N N N -49.606 0.787  7.556  -4.104 0.426  -1.398 H20 O54 44 
# 
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 
O54 C18 C14 SING N N 1  
O54 C10 N7  DOUB Y N 2  
O54 C10 C12 SING Y N 3  
O54 N7  C5  SING Y N 4  
O54 N3  C5  SING N N 5  
O54 N3  C2  SING N N 6  
O54 C14 C12 DOUB Y N 7  
O54 C14 C17 SING Y N 8  
O54 C12 C11 SING Y N 9  
O54 C5  C8  DOUB Y N 10 
O54 C9  C6  SING N N 11 
O54 N4  C2  SING N N 12 
O54 N4  C6  SING N N 13 
O54 C2  O1  DOUB N N 14 
O54 C17 C16 DOUB Y N 15 
O54 C8  C11 SING Y N 16 
O54 C11 C13 DOUB Y N 17 
O54 C16 C13 SING Y N 18 
O54 C13 C15 SING N N 19 
O54 C15 C20 DOUB Y N 20 
O54 C15 C19 SING Y N 21 
O54 C20 C22 SING Y N 22 
O54 C19 C21 DOUB Y N 23 
O54 C22 N23 DOUB Y N 24 
O54 C21 N23 SING Y N 25 
O54 C21 C24 SING N N 26 
O54 N4  H1  SING N N 27 
O54 C6  H2  SING N N 28 
O54 C6  H3  SING N N 29 
O54 C9  H4  SING N N 30 
O54 C9  H5  SING N N 31 
O54 C9  H6  SING N N 32 
O54 N3  H7  SING N N 33 
O54 C8  H8  SING N N 34 
O54 C16 H9  SING N N 35 
O54 C17 H10 SING N N 36 
O54 C18 H11 SING N N 37 
O54 C18 H12 SING N N 38 
O54 C18 H13 SING N N 39 
O54 C10 H14 SING N N 40 
O54 C20 H15 SING N N 41 
O54 C22 H16 SING N N 42 
O54 C24 H17 SING N N 43 
O54 C24 H18 SING N N 44 
O54 C24 H19 SING N N 45 
O54 C19 H20 SING N N 46 
# 
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 
O54 InChI            InChI                1.03  "InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)" 
O54 InChIKey         InChI                1.03  ITGDBTWKMCUOIO-UHFFFAOYSA-N                                                                                                     
O54 SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3"                                                                                       
O54 SMILES           CACTVS               3.385 "CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3"                                                                                       
O54 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C"                                                                                       
O54 SMILES           "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C"                                                                                       
# 
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 
O54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O54 "Create component" 2016-12-12 RCSB 
O54 "Initial release"  2017-04-26 RCSB 
# 
