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 #