data_M62
# 
_chem_comp.id                                    M62 
_chem_comp.name                                  "7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 F N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-23 
_chem_comp.pdbx_modified_date                    2017-08-11 
_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                        267.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M62 
_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        5VUV 
_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 
M62 N01 N1  N 0 1 Y N N 118.070 246.795 359.791 3.643  1.170  -0.572 N01 M62 1  
M62 N02 N2  N 0 1 N N N 116.947 244.812 360.356 5.717  2.235  -0.495 N02 M62 2  
M62 C02 C1  C 0 1 Y N N 117.101 246.159 360.492 4.894  1.170  -0.161 C02 M62 3  
M62 C03 C2  C 0 1 Y N N 116.274 246.878 361.355 5.414  0.118  0.607  C03 M62 4  
M62 C04 C3  C 0 1 Y N N 116.441 248.260 361.464 4.618  -0.935 0.943  C04 M62 5  
M62 C05 C4  C 0 1 Y N N 117.441 248.889 360.708 3.280  -0.929 0.500  C05 M62 6  
M62 C06 C5  C 0 1 Y N N 117.644 250.262 360.797 2.405  -1.982 0.810  C06 M62 7  
M62 C07 C6  C 0 1 Y N N 118.636 250.883 360.043 1.118  -1.942 0.365  C07 M62 8  
M62 C08 C7  C 0 1 Y N N 119.458 250.135 359.205 0.659  -0.869 -0.396 C08 M62 9  
M62 C09 C8  C 0 1 Y N N 119.268 248.754 359.128 1.480  0.168  -0.715 C09 M62 10 
M62 C10 C9  C 0 1 Y N N 118.260 248.134 359.877 2.814  0.163  -0.273 C10 M62 11 
M62 C11 C10 C 0 1 N N N 120.527 250.863 358.408 -0.771 -0.857 -0.873 C11 M62 12 
M62 N12 N3  N 0 1 N N N 121.776 250.151 358.367 -1.614 -0.197 0.127  N12 M62 13 
M62 C21 C11 C 0 1 Y N N 122.730 250.577 359.222 -2.987 -0.065 -0.094 C21 M62 14 
M62 C22 C12 C 0 1 Y N N 122.547 251.778 359.907 -3.555 -0.563 -1.260 C22 M62 15 
M62 C23 C13 C 0 1 Y N N 123.500 252.243 360.807 -4.912 -0.432 -1.476 C23 M62 16 
M62 C24 C14 C 0 1 Y N N 124.649 251.496 361.025 -5.707 0.196  -0.535 C24 M62 17 
M62 C25 C15 C 0 1 Y N N 124.843 250.302 360.338 -5.145 0.695  0.628  C25 M62 18 
M62 F27 F1  F 0 1 N N N 125.964 249.597 360.547 -5.924 1.308  1.546  F27 M62 19 
M62 C26 C16 C 0 1 Y N N 123.887 249.835 359.437 -3.787 0.561  0.853  C26 M62 20 
M62 H1  H1  H 0 1 N N N 117.624 244.462 359.708 5.369  2.969  -1.025 H1  M62 21 
M62 H2  H2  H 0 1 N N N 117.076 244.371 361.244 6.640  2.247  -0.198 H2  M62 22 
M62 H3  H3  H 0 1 N N N 115.514 246.372 361.932 6.444  0.143  0.932  H3  M62 23 
M62 H4  H4  H 0 1 N N N 115.808 248.837 362.122 5.002  -1.754 1.534  H4  M62 24 
M62 H5  H5  H 0 1 N N N 117.026 250.852 361.457 2.750  -2.819 1.398  H5  M62 25 
M62 H6  H6  H 0 1 N N N 118.769 251.953 360.109 0.446  -2.752 0.604  H6  M62 26 
M62 H7  H7  H 0 1 N N N 119.902 248.160 358.487 1.108  0.992  -1.306 H7  M62 27 
M62 H8  H8  H 0 1 N N N 120.699 251.847 358.868 -0.835 -0.315 -1.816 H8  M62 28 
M62 H9  H9  H 0 1 N N N 120.166 250.998 357.378 -1.114 -1.881 -1.018 H9  M62 29 
M62 H10 H10 H 0 1 N N N 121.587 249.191 358.573 -1.219 0.148  0.943  H10 M62 30 
M62 H11 H11 H 0 1 N N N 121.651 252.356 359.736 -2.935 -1.054 -1.996 H11 M62 31 
M62 H12 H12 H 0 1 N N N 123.347 253.175 361.331 -5.354 -0.820 -2.383 H12 M62 32 
M62 H13 H13 H 0 1 N N N 125.393 251.842 361.728 -6.769 0.298  -0.708 H13 M62 33 
M62 H14 H14 H 0 1 N N N 124.043 248.905 358.910 -3.349 0.945  1.762  H14 M62 34 
# 
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 
M62 N12 C11 SING N N 1  
M62 N12 C21 SING N N 2  
M62 C11 C08 SING N N 3  
M62 C09 C08 DOUB Y N 4  
M62 C09 C10 SING Y N 5  
M62 C08 C07 SING Y N 6  
M62 C21 C26 DOUB Y N 7  
M62 C21 C22 SING Y N 8  
M62 C26 C25 SING Y N 9  
M62 N01 C10 DOUB Y N 10 
M62 N01 C02 SING Y N 11 
M62 C10 C05 SING Y N 12 
M62 C22 C23 DOUB Y N 13 
M62 C07 C06 DOUB Y N 14 
M62 C25 F27 SING N N 15 
M62 C25 C24 DOUB Y N 16 
M62 N02 C02 SING N N 17 
M62 C02 C03 DOUB Y N 18 
M62 C05 C06 SING Y N 19 
M62 C05 C04 DOUB Y N 20 
M62 C23 C24 SING Y N 21 
M62 C03 C04 SING Y N 22 
M62 N02 H1  SING N N 23 
M62 N02 H2  SING N N 24 
M62 C03 H3  SING N N 25 
M62 C04 H4  SING N N 26 
M62 C06 H5  SING N N 27 
M62 C07 H6  SING N N 28 
M62 C09 H7  SING N N 29 
M62 C11 H8  SING N N 30 
M62 C11 H9  SING N N 31 
M62 N12 H10 SING N N 32 
M62 C22 H11 SING N N 33 
M62 C23 H12 SING N N 34 
M62 C24 H13 SING N N 35 
M62 C26 H14 SING N N 36 
# 
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 
M62 SMILES           ACDLabs              12.01 "n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F"                                                                         
M62 InChI            InChI                1.03  "InChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)" 
M62 InChIKey         InChI                1.03  UVVDQBVYPPCDJF-UHFFFAOYSA-N                                                                                
M62 SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1"                                                                           
M62 SMILES           CACTVS               3.385 "Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1"                                                                           
M62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)N"                                                                         
M62 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)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 
M62 "SYSTEMATIC NAME" ACDLabs              12.01 "7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine" 
M62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[(3-fluorophenyl)amino]methyl]quinolin-2-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 
M62 "Create component" 2017-05-23 RCSB 
M62 "Initial release"  2017-08-16 RCSB 
# 
