data_5F7
# 
_chem_comp.id                                    5F7 
_chem_comp.name                                  "N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Cl2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-18 
_chem_comp.pdbx_modified_date                    2016-06-10 
_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                        333.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5F7 
_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        5DTR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5F7 C1  C1  C  0 1 Y N N 30.036 -14.262 11.740 4.645  -0.008 -1.838 C1   5F7 1  
5F7 C2  C2  C  0 1 Y N N 31.328 -14.673 12.135 4.867  -0.002 -0.465 C2   5F7 2  
5F7 C3  C3  C  0 1 Y N N 32.454 -13.930 11.706 3.792  0.002  0.403  C3   5F7 3  
5F7 C12 C4  C  0 1 Y N N 33.911 -8.793  8.861  -2.309 0.001  0.306  C12  5F7 4  
5F7 C13 C5  C  0 1 Y N N 33.320 -7.931  9.817  -2.943 1.202  0.010  C13  5F7 5  
5F7 C14 C6  C  0 1 Y N N 32.805 -6.677  9.465  -4.199 1.196  -0.567 C14  5F7 6  
5F7 C15 C7  C  0 1 Y N N 32.930 -6.242  8.151  -4.825 -0.004 -0.850 C15  5F7 7  
5F7 C16 C8  C  0 1 Y N N 33.474 -7.099  7.174  -4.199 -1.202 -0.557 C16  5F7 8  
5F7 C17 C9  C  0 1 Y N N 33.947 -8.374  7.517  -2.940 -1.203 0.015  C17  5F7 9  
5F7 C21 C10 C  0 1 N N N 34.147 -15.144 13.099 5.328  0.008  2.214  C21  5F7 10 
5F7 C22 C11 C  0 1 N N N 35.636 -10.502 9.329  -0.903 0.009  2.348  C22  5F7 11 
5F7 C4  C12 C  0 1 Y N N 32.243 -12.818 10.866 2.491  -0.000 -0.153 C4   5F7 12 
5F7 C5  C13 C  0 1 Y N N 30.910 -12.432 10.526 2.348  -0.006 -1.561 C5   5F7 13 
5F7 N6  N1  N  0 1 Y N N 29.847 -13.179 10.936 3.434  -0.004 -2.342 N6   5F7 14 
5F7 C7  C14 C  0 1 Y N N 33.325 -12.009 10.464 1.352  0.003  0.663  C7   5F7 15 
5F7 C8  C15 C  0 1 Y N N 33.142 -10.867 9.646  0.101  0.000  0.082  C8   5F7 16 
5F7 C9  C16 C  0 1 Y N N 31.783 -10.521 9.342  -0.034 -0.006 -1.311 C9   5F7 17 
5F7 C10 C17 C  0 1 Y N N 30.685 -11.267 9.775  1.058  -0.008 -2.120 C10  5F7 18 
5F7 N11 N2  N  0 1 N N N 34.222 -10.066 9.255  -1.039 0.004  0.890  N11  5F7 19 
5F7 CL1 CL1 CL 0 0 N N N 34.631 -9.339  6.244  -2.154 -2.707 0.382  CL18 5F7 20 
5F7 CL2 CL2 CL 0 0 N N N 33.257 -8.440  11.486 -2.157 2.709  0.365  CL19 5F7 21 
5F7 O20 O1  O  0 1 N N N 33.781 -14.261 12.023 3.978  0.007  1.746  O20  5F7 22 
5F7 H1  H1  H  0 1 N N N 29.177 -14.820 12.084 5.493  -0.010 -2.507 H1   5F7 23 
5F7 H2  H2  H  0 1 N N N 31.456 -15.546 12.758 5.876  -0.001 -0.079 H2   5F7 24 
5F7 H3  H3  H  0 1 N N N 32.318 -6.057  10.204 -4.692 2.129  -0.797 H3   5F7 25 
5F7 H4  H4  H  0 1 N N N 32.610 -5.247  7.879  -5.806 -0.006 -1.301 H4   5F7 26 
5F7 H5  H5  H  0 1 N N N 33.528 -6.770  6.147  -4.689 -2.137 -0.783 H5   5F7 27 
5F7 H6  H6  H  0 1 N N N 35.242 -15.240 13.139 5.335  0.013  3.304  H6   5F7 28 
5F7 H7  H7  H  0 1 N N N 33.780 -14.733 14.051 5.839  -0.883 1.851  H7   5F7 29 
5F7 H8  H8  H  0 1 N N N 33.698 -16.134 12.929 5.840  0.896  1.844  H8   5F7 30 
5F7 H9  H9  H  0 1 N N N 35.680 -11.549 9.663  -0.869 -1.017 2.714  H9   5F7 31 
5F7 H10 H10 H  0 1 N N N 36.099 -10.414 8.335  0.017  0.525  2.625  H10  5F7 32 
5F7 H11 H11 H  0 1 N N N 36.179 -9.866  10.044 -1.756 0.525  2.791  H11  5F7 33 
5F7 H12 H12 H  0 1 N N N 34.322 -12.267 10.789 1.452  0.007  1.738  H12  5F7 34 
5F7 H13 H13 H  0 1 N N N 31.600 -9.638  8.748  -1.022 -0.008 -1.749 H13  5F7 35 
5F7 H14 H14 H  0 1 N N N 29.680 -10.953 9.536  0.935  -0.013 -3.193 H14  5F7 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 
5F7 CL1 C17 SING N N 1  
5F7 C16 C17 DOUB Y N 2  
5F7 C16 C15 SING Y N 3  
5F7 C17 C12 SING Y N 4  
5F7 C15 C14 DOUB Y N 5  
5F7 C12 N11 SING N N 6  
5F7 C12 C13 DOUB Y N 7  
5F7 N11 C22 SING N N 8  
5F7 N11 C8  SING N N 9  
5F7 C9  C8  DOUB Y N 10 
5F7 C9  C10 SING Y N 11 
5F7 C14 C13 SING Y N 12 
5F7 C8  C7  SING Y N 13 
5F7 C10 C5  DOUB Y N 14 
5F7 C13 CL2 SING N N 15 
5F7 C7  C4  DOUB Y N 16 
5F7 C5  C4  SING Y N 17 
5F7 C5  N6  SING Y N 18 
5F7 C4  C3  SING Y N 19 
5F7 N6  C1  DOUB Y N 20 
5F7 C3  O20 SING N N 21 
5F7 C3  C2  DOUB Y N 22 
5F7 C1  C2  SING Y N 23 
5F7 O20 C21 SING N N 24 
5F7 C1  H1  SING N N 25 
5F7 C2  H2  SING N N 26 
5F7 C14 H3  SING N N 27 
5F7 C15 H4  SING N N 28 
5F7 C16 H5  SING N N 29 
5F7 C21 H6  SING N N 30 
5F7 C21 H7  SING N N 31 
5F7 C21 H8  SING N N 32 
5F7 C22 H9  SING N N 33 
5F7 C22 H10 SING N N 34 
5F7 C22 H11 SING N N 35 
5F7 C7  H12 SING N N 36 
5F7 C9  H13 SING N N 37 
5F7 C10 H14 SING N N 38 
# 
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 
5F7 SMILES           ACDLabs              12.01 "c1cc(OC)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)C"                                                              
5F7 InChI            InChI                1.03  "InChI=1S/C17H14Cl2N2O/c1-21(17-13(18)4-3-5-14(17)19)11-6-7-15-12(10-11)16(22-2)8-9-20-15/h3-10H,1-2H3" 
5F7 InChIKey         InChI                1.03  IQXIXPLQQDFASE-UHFFFAOYSA-N                                                                             
5F7 SMILES_CANONICAL CACTVS               3.385 "COc1ccnc2ccc(cc12)N(C)c3c(Cl)cccc3Cl"                                                                  
5F7 SMILES           CACTVS               3.385 "COc1ccnc2ccc(cc12)N(C)c3c(Cl)cccc3Cl"                                                                  
5F7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(c1ccc2c(c1)c(ccn2)OC)c3c(cccc3Cl)Cl"                                                                
5F7 SMILES           "OpenEye OEToolkits" 1.9.2 "CN(c1ccc2c(c1)c(ccn2)OC)c3c(cccc3Cl)Cl"                                                                
# 
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 
5F7 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine"        
5F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2,6-bis(chloranyl)phenyl]-4-methoxy-N-methyl-quinolin-6-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 
5F7 "Create component" 2015-09-18 EBI  
5F7 "Initial release"  2016-06-15 RCSB 
# 
