data_M0A
# 
_chem_comp.id                                    M0A 
_chem_comp.name                                  "1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-07 
_chem_comp.pdbx_modified_date                    2015-09-18 
_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                        359.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M0A 
_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        5AWB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
M0A CAQ C1  C 0 1 N N N -10.397 18.652 -30.338 -3.363 4.881  1.812  CAQ M0A 1  
M0A CAP C2  C 0 1 N N N -10.272 19.004 -31.797 -3.229 3.827  0.711  CAP M0A 2  
M0A CAO C3  C 0 1 N N N -11.624 19.143 -32.469 -1.806 3.265  0.714  CAO M0A 3  
M0A CAN C4  C 0 1 N N N -11.629 19.156 -34.014 -1.672 2.210  -0.387 CAN M0A 4  
M0A CAL C5  C 0 1 Y N N -10.281 19.601 -34.480 -0.271 1.656  -0.384 CAL M0A 5  
M0A NAK N1  N 0 1 Y N N -9.382  18.826 -35.059 0.728  2.141  -1.066 NAK M0A 6  
M0A CAH C6  C 0 1 Y N N -8.319  19.623 -35.344 1.839  1.406  -0.825 CAH M0A 7  
M0A CAG C7  C 0 1 Y N N -7.126  19.359 -35.892 3.177  1.467  -1.277 CAG M0A 8  
M0A NAR N2  N 0 1 N N N -6.927  18.096 -36.335 3.542  2.462  -2.168 NAR M0A 9  
M0A NAI N3  N 0 1 Y N N -6.176  20.293 -36.008 4.083  0.605  -0.875 NAI M0A 10 
M0A CAA C8  C 0 1 Y N N -6.445  21.559 -35.565 3.810  -0.387 -0.014 CAA M0A 11 
M0A CAC C9  C 0 1 Y N N -5.457  22.504 -35.680 4.809  -1.285 0.390  CAC M0A 12 
M0A CAE C10 C 0 1 Y N N -5.711  23.792 -35.209 4.508  -2.285 1.266  CAE M0A 13 
M0A CAF C11 C 0 1 Y N N -6.935  24.106 -34.608 3.220  -2.433 1.770  CAF M0A 14 
M0A CAD C12 C 0 1 Y N N -7.900  23.145 -34.492 2.224  -1.577 1.398  CAD M0A 15 
M0A CAB C13 C 0 1 Y N N -7.659  21.877 -34.996 2.500  -0.541 0.502  CAB M0A 16 
M0A CAJ C14 C 0 1 Y N N -8.590  20.866 -34.892 1.474  0.400  0.074  CAJ M0A 17 
M0A NAM N4  N 0 1 Y N N -9.806  20.823 -34.347 0.143  0.578  0.337  NAM M0A 18 
M0A CAS C15 C 0 1 N N N -10.669 21.909 -33.840 -0.682 -0.236 1.232  CAS M0A 19 
M0A CAT C16 C 0 1 Y N N -11.009 22.780 -35.133 -1.397 -1.294 0.433  CAT M0A 20 
M0A CAU C17 C 0 1 Y N N -11.008 22.328 -36.482 -2.696 -1.081 0.010  CAU M0A 21 
M0A CAV C18 C 0 1 Y N N -11.281 24.146 -34.981 -0.753 -2.476 0.118  CAV M0A 22 
M0A CAX C19 C 0 1 Y N N -11.537 25.005 -36.064 -1.409 -3.447 -0.616 CAX M0A 23 
M0A CAY C20 C 0 1 Y N N -11.535 24.528 -37.362 -2.710 -3.235 -1.035 CAY M0A 24 
M0A CAW C21 C 0 1 Y N N -11.267 23.197 -37.585 -3.350 -2.049 -0.728 CAW M0A 25 
M0A CAZ C22 C 0 1 N N N -11.293 22.806 -39.052 -4.768 -1.819 -1.184 CAZ M0A 26 
M0A NBA N5  N 0 1 N N N -11.403 21.335 -39.224 -5.698 -2.302 -0.155 NBA M0A 27 
M0A H1  H1  H 0 1 N N N -9.394  18.562 -29.895 -3.155 4.425  2.779  H1  M0A 28 
M0A H2  H2  H 0 1 N N N -10.959 19.442 -29.817 -2.653 5.688  1.630  H2  M0A 29 
M0A H3  H3  H 0 1 N N N -10.930 17.695 -30.236 -4.377 5.282  1.810  H3  M0A 30 
M0A H4  H4  H 0 1 N N N -9.703  18.212 -32.305 -3.939 3.020  0.892  H4  M0A 31 
M0A H5  H5  H 0 1 N N N -9.732  19.958 -31.886 -3.437 4.284  -0.257 H5  M0A 32 
M0A H6  H6  H 0 1 N N N -12.072 20.087 -32.126 -1.096 4.072  0.533  H6  M0A 33 
M0A H7  H7  H 0 1 N N N -12.249 18.300 -32.140 -1.598 2.808  1.682  H7  M0A 34 
M0A H8  H8  H 0 1 N N N -12.398 19.853 -34.378 -2.382 1.403  -0.205 H8  M0A 35 
M0A H9  H9  H 0 1 N N N -11.840 18.146 -34.394 -1.880 2.667  -1.354 H9  M0A 36 
M0A H10 H10 H 0 1 N N N -6.010  18.020 -36.727 2.884  3.105  -2.474 H10 M0A 37 
M0A H11 H11 H 0 1 N N N -7.016  17.457 -35.571 4.457  2.516  -2.487 H11 M0A 38 
M0A H12 H12 H 0 1 N N N -4.505  22.256 -36.125 5.814  -1.185 0.008  H12 M0A 39 
M0A H13 H13 H 0 1 N N N -4.954  24.556 -35.309 5.281  -2.974 1.574  H13 M0A 40 
M0A H14 H14 H 0 1 N N N -7.117  25.104 -34.237 3.006  -3.234 2.462  H14 M0A 41 
M0A H15 H15 H 0 1 N N N -8.841  23.372 -34.012 1.227  -1.701 1.795  H15 M0A 42 
M0A H16 H16 H 0 1 N N N -10.135 22.514 -33.092 -0.046 -0.712 1.979  H16 M0A 43 
M0A H17 H17 H 0 1 N N N -11.587 21.500 -33.393 -1.414 0.400  1.730  H17 M0A 44 
M0A H18 H18 H 0 1 N N N -10.803 21.286 -36.680 -3.199 -0.157 0.256  H18 M0A 45 
M0A H19 H19 H 0 1 N N N -11.295 24.559 -33.983 0.263  -2.641 0.445  H19 M0A 46 
M0A H20 H20 H 0 1 N N N -11.738 26.050 -35.880 -0.906 -4.370 -0.862 H20 M0A 47 
M0A H21 H21 H 0 1 N N N -11.741 25.191 -38.189 -3.222 -3.993 -1.608 H21 M0A 48 
M0A H22 H22 H 0 1 N N N -10.365 23.153 -39.530 -4.929 -0.753 -1.348 H22 M0A 49 
M0A H23 H23 H 0 1 N N N -12.156 23.287 -39.534 -4.943 -2.360 -2.115 H23 M0A 50 
M0A H24 H24 H 0 1 N N N -11.417 21.113 -40.199 -5.514 -1.863 0.734  H24 M0A 51 
M0A H25 H25 H 0 1 N N N -10.619 20.889 -38.792 -6.656 -2.159 -0.438 H25 M0A 52 
# 
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 
M0A NBA CAZ SING N N 1  
M0A CAZ CAW SING N N 2  
M0A CAW CAY DOUB Y N 3  
M0A CAW CAU SING Y N 4  
M0A CAY CAX SING Y N 5  
M0A CAU CAT DOUB Y N 6  
M0A NAR CAG SING N N 7  
M0A CAX CAV DOUB Y N 8  
M0A NAI CAG DOUB Y N 9  
M0A NAI CAA SING Y N 10 
M0A CAG CAH SING Y N 11 
M0A CAC CAA DOUB Y N 12 
M0A CAC CAE SING Y N 13 
M0A CAA CAB SING Y N 14 
M0A CAH NAK SING Y N 15 
M0A CAH CAJ DOUB Y N 16 
M0A CAE CAF DOUB Y N 17 
M0A CAT CAV SING Y N 18 
M0A CAT CAS SING N N 19 
M0A NAK CAL DOUB Y N 20 
M0A CAB CAJ SING Y N 21 
M0A CAB CAD DOUB Y N 22 
M0A CAJ NAM SING Y N 23 
M0A CAF CAD SING Y N 24 
M0A CAL NAM SING Y N 25 
M0A CAL CAN SING N N 26 
M0A NAM CAS SING N N 27 
M0A CAN CAO SING N N 28 
M0A CAO CAP SING N N 29 
M0A CAP CAQ SING N N 30 
M0A CAQ H1  SING N N 31 
M0A CAQ H2  SING N N 32 
M0A CAQ H3  SING N N 33 
M0A CAP H4  SING N N 34 
M0A CAP H5  SING N N 35 
M0A CAO H6  SING N N 36 
M0A CAO H7  SING N N 37 
M0A CAN H8  SING N N 38 
M0A CAN H9  SING N N 39 
M0A NAR H10 SING N N 40 
M0A NAR H11 SING N N 41 
M0A CAC H12 SING N N 42 
M0A CAE H13 SING N N 43 
M0A CAF H14 SING N N 44 
M0A CAD H15 SING N N 45 
M0A CAS H16 SING N N 46 
M0A CAS H17 SING N N 47 
M0A CAU H18 SING N N 48 
M0A CAV H19 SING N N 49 
M0A CAX H20 SING N N 50 
M0A CAY H21 SING N N 51 
M0A CAZ H22 SING N N 52 
M0A CAZ H23 SING N N 53 
M0A NBA H24 SING N N 54 
M0A NBA H25 SING N N 55 
# 
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 
M0A InChI            InChI                1.03  "InChI=1S/C22H25N5/c1-2-3-11-19-26-20-21(17-9-4-5-10-18(17)25-22(20)24)27(19)14-16-8-6-7-15(12-16)13-23/h4-10,12H,2-3,11,13-14,23H2,1H3,(H2,24,25)" 
M0A InChIKey         InChI                1.03  AKLBWCHTGHQPMA-UHFFFAOYSA-N                                                                                                                         
M0A SMILES_CANONICAL CACTVS               3.385 "CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4"                                                                                                           
M0A SMILES           CACTVS               3.385 "CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4"                                                                                                           
M0A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N"                                                                                                           
M0A SMILES           "OpenEye OEToolkits" 1.9.2 "CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N"                                                                                                           
# 
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 
M0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M0A "Create component" 2015-07-07 PDBJ 
M0A "Initial release"  2015-09-23 RCSB 
# 
