data_M87
# 
_chem_comp.id                                    M87 
_chem_comp.name                                  "7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 F N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-08 
_chem_comp.pdbx_modified_date                    2014-04-28 
_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                        295.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M87 
_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        4CAM 
_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 
M87 F23  F23  F 0 1 N N N 20.064 9.901  54.101 6.758  -2.269 -0.348 F23  M87 1  
M87 C23  C23  C 0 1 Y N N 20.072 8.561  54.252 6.192  -1.076 -0.063 C23  M87 2  
M87 C24  C24  C 0 1 Y N N 21.230 7.790  54.027 6.949  0.083  -0.122 C24  M87 3  
M87 C25  C25  C 0 1 Y N N 21.197 6.403  54.190 6.369  1.302  0.169  C25  M87 4  
M87 C26  C26  C 0 1 Y N N 19.996 5.797  54.582 5.033  1.367  0.520  C26  M87 5  
M87 C22  C22  C 0 1 Y N N 18.886 7.953  54.644 4.853  -1.009 0.283  C22  M87 6  
M87 C21  C21  C 0 1 Y N N 18.852 6.580  54.815 4.276  0.212  0.579  C21  M87 7  
M87 C14  C14  C 0 1 N N N 17.510 6.021  55.217 2.820  0.284  0.961  C14  M87 8  
M87 C13  C13  C 0 1 N N N 17.496 4.948  56.273 1.971  0.471  -0.298 C13  M87 9  
M87 N12  N12  N 0 1 N N N 16.101 4.705  56.628 0.552  0.541  0.075  N12  M87 10 
M87 C11  C11  C 0 1 N N N 15.933 3.690  57.610 -0.296 0.721  -1.112 C11  M87 11 
M87 C08  C08  C 0 1 Y N N 14.539 3.336  58.082 -1.741 0.788  -0.691 C08  M87 12 
M87 C07  C07  C 0 1 Y N N 13.677 4.275  58.645 -2.308 2.022  -0.382 C07  M87 13 
M87 C06  C06  C 0 1 Y N N 12.411 3.862  59.131 -3.612 2.115  0.002  C06  M87 14 
M87 C09  C09  C 0 1 Y N N 14.194 1.979  58.057 -2.474 -0.357 -0.624 C09  M87 15 
M87 C10  C10  C 0 1 Y N N 12.941 1.560  58.518 -3.822 -0.301 -0.233 C10  M87 16 
M87 N01  N01  N 0 1 Y N N 12.610 0.226  58.440 -4.565 -1.412 -0.159 N01  M87 17 
M87 C05  C05  C 0 1 Y N N 12.074 2.496  59.077 -4.395 0.954  0.087  C05  M87 18 
M87 C04  C04  C 0 1 Y N N 10.854 2.023  59.584 -5.749 1.011  0.479  C04  M87 19 
M87 C03  C03  C 0 1 Y N N 10.561 0.651  59.496 -6.452 -0.154 0.541  C03  M87 20 
M87 C02  C02  C 0 1 Y N N 11.433 -0.256 58.901 -5.829 -1.365 0.207  C02  M87 21 
M87 N02  N02  N 0 1 N N N 11.144 -1.578 58.797 -6.560 -2.542 0.269  N02  M87 22 
M87 H24  H24  H 0 1 N N N 22.148 8.274  53.727 7.992  0.032  -0.395 H24  M87 23 
M87 H22  H22  H 0 1 N N N 17.999 8.546  54.814 4.260  -1.911 0.324  H22  M87 24 
M87 H25  H25  H 0 1 N N N 22.082 5.808  54.017 6.959  2.205  0.124  H25  M87 25 
M87 H26  H26  H 0 1 N N N 19.949 4.725  54.706 4.580  2.321  0.747  H26  M87 26 
M87 H141 H141 H 0 0 N N N 16.902 6.858  55.589 2.530  -0.640 1.461  H141 M87 27 
M87 H142 H142 H 0 0 N N N 17.043 5.601  54.314 2.662  1.127  1.634  H142 M87 28 
M87 H131 H131 H 0 0 N N N 17.950 4.027  55.879 2.261  1.395  -0.798 H131 M87 29 
M87 H132 H132 H 0 0 N N N 18.056 5.284  57.158 2.128  -0.372 -0.971 H132 M87 30 
M87 H12  H12  H 0 1 N N N 15.712 5.555  56.982 0.274  -0.276 0.597  H12  M87 31 
M87 H111 H111 H 0 0 N N N 16.375 2.770  57.199 -0.021 1.646  -1.618 H111 M87 32 
M87 H112 H112 H 0 0 N N N 16.501 4.006  58.497 -0.154 -0.120 -1.790 H112 M87 33 
M87 H07  H07  H 0 1 N N N 13.972 5.312  58.711 -1.707 2.916  -0.447 H07  M87 34 
M87 H09  H09  H 0 1 N N N 14.898 1.252  57.680 -2.021 -1.306 -0.872 H09  M87 35 
M87 H06  H06  H 0 1 N N N 11.717 4.583  59.536 -4.041 3.078  0.239  H06  M87 36 
M87 H04  H04  H 0 1 N N N 10.149 2.705  60.036 -6.215 1.954  0.725  H04  M87 37 
M87 H03  H03  H 0 1 N N N 9.629  0.289  59.903 -7.490 -0.143 0.839  H03  M87 38 
M87 H021 H021 H 0 0 N N N 11.906 -2.053 58.357 -6.140 -3.387 0.044  H021 M87 39 
M87 H022 H022 H 0 0 N N N 10.996 -1.960 59.709 -7.492 -2.521 0.537  H022 M87 40 
# 
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 
M87 F23 C23  SING N N 1  
M87 C23 C24  SING Y N 2  
M87 C23 C22  DOUB Y N 3  
M87 C24 C25  DOUB Y N 4  
M87 C25 C26  SING Y N 5  
M87 C26 C21  DOUB Y N 6  
M87 C22 C21  SING Y N 7  
M87 C21 C14  SING N N 8  
M87 C14 C13  SING N N 9  
M87 C13 N12  SING N N 10 
M87 N12 C11  SING N N 11 
M87 C11 C08  SING N N 12 
M87 C08 C07  DOUB Y N 13 
M87 C08 C09  SING Y N 14 
M87 C07 C06  SING Y N 15 
M87 C06 C05  DOUB Y N 16 
M87 C09 C10  DOUB Y N 17 
M87 C10 N01  SING Y N 18 
M87 C10 C05  SING Y N 19 
M87 N01 C02  DOUB Y N 20 
M87 C05 C04  SING Y N 21 
M87 C04 C03  DOUB Y N 22 
M87 C03 C02  SING Y N 23 
M87 C02 N02  SING N N 24 
M87 C24 H24  SING N N 25 
M87 C22 H22  SING N N 26 
M87 C25 H25  SING N N 27 
M87 C26 H26  SING N N 28 
M87 C14 H141 SING N N 29 
M87 C14 H142 SING N N 30 
M87 C13 H131 SING N N 31 
M87 C13 H132 SING N N 32 
M87 N12 H12  SING N N 33 
M87 C11 H111 SING N N 34 
M87 C11 H112 SING N N 35 
M87 C07 H07  SING N N 36 
M87 C09 H09  SING N N 37 
M87 C06 H06  SING N N 38 
M87 C04 H04  SING N N 39 
M87 C03 H03  SING N N 40 
M87 N02 H021 SING N N 41 
M87 N02 H022 SING N N 42 
# 
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 
M87 SMILES           ACDLabs              12.01 "Fc1cccc(c1)CCNCc2cc3nc(ccc3cc2)N"                                                                                         
M87 InChI            InChI                1.03  "InChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)" 
M87 InChIKey         InChI                1.03  YXSBPQQVHVXHJN-UHFFFAOYSA-N                                                                                                
M87 SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1"                                                                                         
M87 SMILES           CACTVS               3.385 "Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1"                                                                                         
M87 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N"                                                                                       
M87 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCNCc2ccc3ccc(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 
M87 "SYSTEMATIC NAME" ACDLabs              12.01 "7-({[2-(3-fluorophenyl)ethyl]amino}methyl)quinolin-2-amine" 
M87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[2-(3-fluorophenyl)ethylamino]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 
M87 "Create component"   2013-10-08 EBI  
M87 "Initial release"    2014-02-19 RCSB 
M87 "Other modification" 2014-04-28 EBI  
# 
