data_ML6 # _chem_comp.id ML6 _chem_comp.name "7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-09 _chem_comp.pdbx_modified_date 2014-02-14 _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 309.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ML6 _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 ? _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 ML6 N01 N01 N 0 1 Y N N 12.476 -0.017 58.623 5.041 1.299 -0.340 N01 ML6 1 ML6 C02 C02 C 0 1 Y N N 11.295 -0.466 59.130 6.162 1.454 0.335 C02 ML6 2 ML6 N02 N02 N 0 1 N N N 10.968 -1.779 59.016 6.912 2.605 0.148 N02 ML6 3 ML6 C03 C03 C 0 1 Y N N 10.433 0.475 59.708 6.615 0.481 1.238 C03 ML6 4 ML6 C04 C04 C 0 1 Y N N 10.762 1.842 59.746 5.889 -0.655 1.431 C04 ML6 5 ML6 C05 C05 C 0 1 Y N N 11.982 2.280 59.219 4.690 -0.814 0.706 C05 ML6 6 ML6 C06 C06 C 0 1 Y N N 12.355 3.644 59.247 3.894 -1.960 0.857 C06 ML6 7 ML6 C07 C07 C 0 1 Y N N 13.589 4.013 58.721 2.742 -2.079 0.140 C07 ML6 8 ML6 C08 C08 C 0 1 Y N N 14.462 3.052 58.195 2.344 -1.079 -0.743 C08 ML6 9 ML6 C09 C09 C 0 1 Y N N 14.119 1.693 58.195 3.093 0.045 -0.914 C09 ML6 10 ML6 C10 C10 C 0 1 Y N N 12.849 1.309 58.683 4.287 0.205 -0.191 C10 ML6 11 ML6 C11 C11 C 0 1 N N N 15.848 3.366 57.689 1.064 -1.243 -1.521 C11 ML6 12 ML6 N12 N12 N 0 1 N N N 16.135 4.617 57.072 -0.052 -0.674 -0.753 N12 ML6 13 ML6 C13 C13 C 0 1 N N N 17.576 4.781 56.815 -1.320 -0.817 -1.483 C13 ML6 14 ML6 C14 C14 C 0 1 N N N 17.902 5.969 55.900 -2.456 -0.214 -0.654 C14 ML6 15 ML6 C15 C15 C 0 1 N N N 19.424 6.106 55.725 -3.776 -0.363 -1.413 C15 ML6 16 ML6 C21 C21 C 0 1 Y N N 19.732 7.291 54.824 -4.895 0.230 -0.596 C21 ML6 17 ML6 C22 C22 C 0 1 Y N N 21.008 7.456 54.281 -5.226 1.564 -0.744 C22 ML6 18 ML6 C23 C23 C 0 1 Y N N 21.281 8.557 53.466 -6.253 2.110 0.004 C23 ML6 19 ML6 C24 C24 C 0 1 Y N N 20.276 9.488 53.193 -6.949 1.322 0.901 C24 ML6 20 ML6 C25 C25 C 0 1 Y N N 18.996 9.305 53.727 -6.617 -0.015 1.050 C25 ML6 21 ML6 F25 F25 F 0 1 N N N 18.000 10.177 53.459 -7.297 -0.786 1.926 F25 ML6 22 ML6 C26 C26 C 0 1 Y N N 18.728 8.210 54.547 -5.593 -0.561 0.296 C26 ML6 23 ML6 HN02 HN02 H 0 0 N N N 11.700 -2.265 58.538 6.609 3.286 -0.474 HN02 ML6 24 ML6 HN0A HN0A H 0 0 N N N 10.846 -2.172 59.927 7.739 2.731 0.639 HN0A ML6 25 ML6 H03 H03 H 0 1 N N N 9.497 0.144 60.133 7.537 0.633 1.778 H03 ML6 26 ML6 H04 H04 H 0 1 N N N 10.074 2.552 60.181 6.223 -1.415 2.123 H04 ML6 27 ML6 H06 H06 H 0 1 N N N 11.694 4.386 59.669 4.193 -2.743 1.539 H06 ML6 28 ML6 H07 H07 H 0 1 N N N 13.878 5.054 58.718 2.130 -2.962 0.257 H07 ML6 29 ML6 H09 H09 H 0 1 N N N 14.813 0.952 57.828 2.770 0.812 -1.603 H09 ML6 30 ML6 H11 H11 H 0 1 N N N 16.524 3.280 58.553 1.150 -0.724 -2.476 H11 ML6 31 ML6 H11A H11A H 0 0 N N N 16.096 2.589 56.951 0.880 -2.302 -1.699 H11A ML6 32 ML6 HN12 HN12 H 0 0 N N N 15.643 4.670 56.203 -0.113 -1.095 0.162 HN12 ML6 33 ML6 H13 H13 H 0 1 N N N 18.087 4.932 57.778 -1.250 -0.294 -2.437 H13 ML6 34 ML6 H13A H13A H 0 0 N N N 17.952 3.862 56.341 -1.520 -1.873 -1.660 H13A ML6 35 ML6 H14 H14 H 0 1 N N N 17.437 5.808 54.916 -2.525 -0.737 0.301 H14 ML6 36 ML6 H14A H14A H 0 0 N N N 17.504 6.892 56.347 -2.255 0.842 -0.476 H14A ML6 37 ML6 H15 H15 H 0 1 N N N 19.892 6.263 56.708 -3.706 0.160 -2.368 H15 ML6 38 ML6 H15A H15A H 0 0 N N N 19.824 5.188 55.271 -3.976 -1.419 -1.591 H15A ML6 39 ML6 H22 H22 H 0 1 N N N 21.783 6.733 54.491 -4.682 2.181 -1.445 H22 ML6 40 ML6 H23 H23 H 0 1 N N N 22.268 8.688 53.047 -6.511 3.152 -0.112 H23 ML6 41 ML6 H24 H24 H 0 1 N N N 20.486 10.346 52.572 -7.751 1.748 1.485 H24 ML6 42 ML6 H26 H26 H 0 1 N N N 17.742 8.076 54.966 -5.333 -1.603 0.412 H26 ML6 43 # 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 ML6 N01 C10 DOUB Y N 1 ML6 N01 C02 SING Y N 2 ML6 N02 C02 SING N N 3 ML6 C02 C03 DOUB Y N 4 ML6 N02 HN02 SING N N 5 ML6 N02 HN0A SING N N 6 ML6 C03 C04 SING Y N 7 ML6 C03 H03 SING N N 8 ML6 C05 C04 DOUB Y N 9 ML6 C04 H04 SING N N 10 ML6 C10 C05 SING Y N 11 ML6 C05 C06 SING Y N 12 ML6 C07 C06 DOUB Y N 13 ML6 C06 H06 SING N N 14 ML6 C08 C07 SING Y N 15 ML6 C07 H07 SING N N 16 ML6 C11 C08 SING N N 17 ML6 C09 C08 DOUB Y N 18 ML6 C09 C10 SING Y N 19 ML6 C09 H09 SING N N 20 ML6 N12 C11 SING N N 21 ML6 C11 H11 SING N N 22 ML6 C11 H11A SING N N 23 ML6 C13 N12 SING N N 24 ML6 N12 HN12 SING N N 25 ML6 C14 C13 SING N N 26 ML6 C13 H13 SING N N 27 ML6 C13 H13A SING N N 28 ML6 C15 C14 SING N N 29 ML6 C14 H14 SING N N 30 ML6 C14 H14A SING N N 31 ML6 C21 C15 SING N N 32 ML6 C15 H15 SING N N 33 ML6 C15 H15A SING N N 34 ML6 C22 C21 DOUB Y N 35 ML6 C26 C21 SING Y N 36 ML6 C23 C22 SING Y N 37 ML6 C22 H22 SING N N 38 ML6 C24 C23 DOUB Y N 39 ML6 C23 H23 SING N N 40 ML6 C24 C25 SING Y N 41 ML6 C24 H24 SING N N 42 ML6 F25 C25 SING N N 43 ML6 C25 C26 DOUB Y N 44 ML6 C26 H26 SING N N 45 # 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 ML6 SMILES ACDLabs 12.01 "Fc1cccc(c1)CCCNCc2cc3nc(ccc3cc2)N" ML6 InChI InChI 1.03 "InChI=1S/C19H20FN3/c20-17-5-1-3-14(11-17)4-2-10-22-13-15-6-7-16-8-9-19(21)23-18(16)12-15/h1,3,5-9,11-12,22H,2,4,10,13H2,(H2,21,23)" ML6 InChIKey InChI 1.03 QIPUHKWELQSESM-UHFFFAOYSA-N ML6 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1" ML6 SMILES CACTVS 3.385 "Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1" ML6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCCNCc2ccc3ccc(nc3c2)N" ML6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCCNCc2ccc3ccc(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 ML6 "SYSTEMATIC NAME" ACDLabs 12.01 "7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine" ML6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[3-(3-fluorophenyl)propylamino]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 ML6 "Create component" 2013-10-09 EBI ML6 "Initial release" 2014-02-19 RCSB #