data_9MT # _chem_comp.id 9MT _chem_comp.name "3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 314.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MT _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 4A95 _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 9MT N1 N1 N 0 1 N N N -1.146 -8.662 90.552 1.202 -4.906 -1.888 N1 9MT 1 9MT C17 C17 C 0 1 N N N -0.152 -9.277 90.598 1.088 -4.007 -1.203 C17 9MT 2 9MT C16 C16 C 0 1 N N N 1.186 -9.888 90.665 0.941 -2.843 -0.314 C16 9MT 3 9MT C15 C15 C 0 1 N N N 1.936 -8.939 91.605 -0.538 -2.641 0.022 C15 9MT 4 9MT S S S 0 1 N N N 1.294 -9.113 93.263 -0.705 -1.308 1.234 S 9MT 5 9MT C14 C14 C 0 1 Y N N 1.145 -10.876 93.516 -0.435 0.088 0.193 C14 9MT 6 9MT C13 C13 C 0 1 Y N N 2.285 -11.710 93.538 0.844 0.689 0.095 C13 9MT 7 9MT C12 C12 C 0 1 Y N N 3.604 -11.189 93.440 1.937 0.198 0.820 C12 9MT 8 9MT C10 C10 C 0 1 Y N N 4.686 -12.070 93.451 3.164 0.810 0.696 C10 9MT 9 9MT O O O 0 1 N N N 5.991 -11.653 93.318 4.228 0.337 1.397 O 9MT 10 9MT C11 C11 C 0 1 N N N 6.249 -10.204 93.355 5.473 1.017 1.225 C11 9MT 11 9MT C9 C9 C 0 1 Y N N 4.492 -13.475 93.527 3.324 1.915 -0.144 C9 9MT 12 9MT C8 C8 C 0 1 Y N N 3.250 -14.016 93.654 2.277 2.410 -0.858 C8 9MT 13 9MT C7 C7 C 0 1 Y N N 2.143 -13.124 93.625 1.010 1.808 -0.756 C7 9MT 14 9MT N N N 0 1 Y N N 0.922 -13.684 93.754 -0.032 2.280 -1.451 N 9MT 15 9MT C5 C5 C 0 1 Y N N -0.165 -12.935 93.729 -1.222 1.731 -1.368 C5 9MT 16 9MT C6 C6 C 0 1 N N N -1.441 -13.684 93.877 -2.353 2.311 -2.177 C6 9MT 17 9MT C4 C4 C 0 1 Y N N -0.097 -11.529 93.612 -1.466 0.629 -0.561 C4 9MT 18 9MT C3 C3 C 0 1 N N N -1.435 -10.773 93.635 -2.845 0.025 -0.500 C3 9MT 19 9MT C2 C2 C 0 1 N N N -1.732 -10.260 95.049 -3.638 0.677 0.635 C2 9MT 20 9MT C1 C1 C 0 1 N N N -3.128 -9.658 95.272 -4.997 -0.012 0.770 C1 9MT 21 9MT C C C 0 1 N N N -4.147 -10.716 94.960 -5.789 0.640 1.905 C 9MT 22 9MT H161 H161 H 0 0 N N N 1.138 -10.905 91.082 1.502 -3.014 0.605 H161 9MT 23 9MT H162 H162 H 0 0 N N N 1.659 -9.920 89.672 1.325 -1.954 -0.813 H162 9MT 24 9MT H151 H151 H 0 0 N N N 3.008 -9.188 91.599 -1.084 -2.379 -0.885 H151 9MT 25 9MT H152 H152 H 0 0 N N N 1.798 -7.902 91.265 -0.946 -3.563 0.437 H152 9MT 26 9MT H12 H12 H 0 1 N N N 3.767 -10.124 93.358 1.818 -0.656 1.471 H12 9MT 27 9MT H9 H9 H 0 1 N N N 5.350 -14.129 93.483 4.294 2.383 -0.228 H9 9MT 28 9MT H111 H111 H 0 0 N N N 7.327 -10.020 93.238 5.363 2.058 1.528 H111 9MT 29 9MT H112 H112 H 0 0 N N N 5.702 -9.713 92.536 6.236 0.539 1.839 H112 9MT 30 9MT H113 H113 H 0 0 N N N 5.910 -9.796 94.319 5.769 0.972 0.177 H113 9MT 31 9MT H8 H8 H 0 1 N N N 3.111 -15.080 93.772 2.418 3.264 -1.503 H8 9MT 32 9MT H61C H61C H 0 0 N N N -1.226 -14.758 93.983 -2.390 1.823 -3.152 H61C 9MT 33 9MT H62C H62C H 0 0 N N N -1.974 -13.327 94.771 -3.295 2.148 -1.653 H62C 9MT 34 9MT H63C H63C H 0 0 N N N -2.067 -13.521 92.987 -2.192 3.380 -2.312 H63C 9MT 35 9MT H31C H31C H 0 0 N N N -1.382 -9.920 92.943 -3.359 0.196 -1.446 H31C 9MT 36 9MT H32C H32C H 0 0 N N N -2.241 -11.452 93.318 -2.765 -1.046 -0.318 H32C 9MT 37 9MT H21C H21C H 0 0 N N N -1.616 -11.105 95.744 -3.085 0.577 1.569 H21C 9MT 38 9MT H22C H22C H 0 0 N N N -0.990 -9.484 95.287 -3.787 1.734 0.414 H22C 9MT 39 9MT H11C H11C H 0 0 N N N -3.233 -9.337 96.319 -5.550 0.089 -0.164 H11C 9MT 40 9MT H12C H12C H 0 0 N N N -3.272 -8.794 94.607 -4.847 -1.069 0.992 H12C 9MT 41 9MT HC1 HC1 H 0 1 N N N -5.157 -10.309 95.112 -5.236 0.539 2.839 HC1 9MT 42 9MT HC2 HC2 H 0 1 N N N -4.035 -11.036 93.914 -5.938 1.697 1.683 HC2 9MT 43 9MT HC3 HC3 H 0 1 N N N -3.995 -11.579 95.625 -6.757 0.149 2.001 HC3 9MT 44 # 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 9MT N1 C17 TRIP N N 1 9MT C17 C16 SING N N 2 9MT C16 C15 SING N N 3 9MT C15 S SING N N 4 9MT S C14 SING N N 5 9MT C14 C13 SING Y N 6 9MT C14 C4 DOUB Y N 7 9MT C13 C12 SING Y N 8 9MT C13 C7 DOUB Y N 9 9MT C12 C10 DOUB Y N 10 9MT C10 O SING N N 11 9MT C10 C9 SING Y N 12 9MT O C11 SING N N 13 9MT C9 C8 DOUB Y N 14 9MT C8 C7 SING Y N 15 9MT C7 N SING Y N 16 9MT N C5 DOUB Y N 17 9MT C5 C6 SING N N 18 9MT C5 C4 SING Y N 19 9MT C4 C3 SING N N 20 9MT C3 C2 SING N N 21 9MT C2 C1 SING N N 22 9MT C1 C SING N N 23 9MT C16 H161 SING N N 24 9MT C16 H162 SING N N 25 9MT C15 H151 SING N N 26 9MT C15 H152 SING N N 27 9MT C12 H12 SING N N 28 9MT C9 H9 SING N N 29 9MT C11 H111 SING N N 30 9MT C11 H112 SING N N 31 9MT C11 H113 SING N N 32 9MT C8 H8 SING N N 33 9MT C6 H61C SING N N 34 9MT C6 H62C SING N N 35 9MT C6 H63C SING N N 36 9MT C3 H31C SING N N 37 9MT C3 H32C SING N N 38 9MT C2 H21C SING N N 39 9MT C2 H22C SING N N 40 9MT C1 H11C SING N N 41 9MT C1 H12C SING N N 42 9MT C HC1 SING N N 43 9MT C HC2 SING N N 44 9MT C HC3 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 9MT SMILES ACDLabs 12.01 "N#CCCSc1c2cc(OC)ccc2nc(c1CCCC)C" 9MT InChI InChI 1.03 "InChI=1S/C18H22N2OS/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19/h8-9,12H,4-7,11H2,1-3H3" 9MT InChIKey InChI 1.03 UJFIVLIFWNFOIZ-UHFFFAOYSA-N 9MT SMILES_CANONICAL CACTVS 3.385 "CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N" 9MT SMILES CACTVS 3.385 "CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N" 9MT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C" 9MT SMILES "OpenEye OEToolkits" 1.9.2 "CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C" # 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 9MT "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanyl]propanenitrile" 9MT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(3-butyl-6-methoxy-2-methyl-quinolin-4-yl)sulfanylpropanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9MT "Create component" 2011-11-24 EBI 9MT "Modify descriptor" 2014-09-05 RCSB #