data_M94 # _chem_comp.id M94 _chem_comp.name "7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-20 _chem_comp.pdbx_modified_date 2015-10-23 _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 307.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M94 _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 5AD5 _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 M94 C30 C30 C 0 1 N N N 18.744 1.599 52.865 -7.612 -2.684 0.537 C30 M94 1 M94 N29 N29 N 0 1 N N N 18.247 2.978 52.700 -6.934 -1.968 -0.552 N29 M94 2 M94 C28 C28 C 0 1 N N N 18.634 3.787 53.870 -5.883 -1.085 -0.027 C28 M94 3 M94 C27 C27 C 0 1 N N N 18.521 5.287 53.592 -5.201 -0.358 -1.187 C27 M94 4 M94 C26 C26 C 0 1 Y N N 17.008 5.319 55.552 -2.836 0.071 -0.493 C26 M94 5 M94 C25 C25 C 0 1 Y N N 18.032 5.944 54.862 -4.123 0.547 -0.649 C25 M94 6 M94 C24 C24 C 0 1 Y N N 18.569 7.135 55.347 -4.424 1.854 -0.311 C24 M94 7 M94 C23 C23 C 0 1 Y N N 18.078 7.687 56.533 -3.437 2.687 0.184 C23 M94 8 M94 C22 C22 C 0 1 Y N N 17.046 7.055 57.230 -2.148 2.216 0.341 C22 M94 9 M94 C21 C21 C 0 1 Y N N 16.513 5.865 56.728 -1.844 0.905 0.002 C21 M94 10 M94 O12 O12 O 0 1 N N N 15.501 5.189 57.355 -0.577 0.439 0.156 O12 M94 11 M94 C11 C11 C 0 1 N N N 15.012 4.025 56.694 0.393 1.353 0.672 C11 M94 12 M94 C10 C10 C 0 1 Y N N 12.655 1.446 58.102 3.832 0.063 -0.198 C10 M94 13 M94 C09 C09 C 0 1 Y N N 13.673 2.040 57.384 2.585 0.703 -0.285 C09 M94 14 M94 C08 C08 C 0 1 Y N N 13.901 3.404 57.494 1.729 0.664 0.773 C08 M94 15 M94 C07 C07 C 0 1 Y N N 13.116 4.173 58.346 2.070 -0.002 1.948 C07 M94 16 M94 C06 C06 C 0 1 Y N N 12.100 3.568 59.078 3.271 -0.634 2.069 C06 M94 17 M94 C05 C05 C 0 1 Y N N 11.873 2.209 58.958 4.177 -0.614 0.998 C05 M94 18 M94 C04 C04 C 0 1 Y N N 10.866 1.587 59.684 5.429 -1.257 1.086 C04 M94 19 M94 C03 C03 C 0 1 Y N N 10.691 0.210 59.532 6.261 -1.200 0.009 C03 M94 20 M94 C02 C02 C 0 1 Y N N 11.494 -0.512 58.642 5.862 -0.514 -1.147 C02 M94 21 M94 N02 N02 N 0 1 N N N 11.328 -1.848 58.453 6.720 -0.464 -2.235 N02 M94 22 M94 N01 N01 N 0 1 Y N N 12.461 0.120 57.970 4.689 0.080 -1.225 N01 M94 23 M94 H301 H301 H 0 0 N N N 18.454 0.997 51.991 -8.068 -1.964 1.217 H301 M94 24 M94 H302 H302 H 0 0 N N N 19.840 1.613 52.953 -8.385 -3.330 0.120 H302 M94 25 M94 H303 H303 H 0 0 N N N 18.308 1.159 53.774 -6.887 -3.289 1.081 H303 M94 26 M94 H29 H29 H 0 1 N N N 18.643 3.378 51.873 -6.558 -2.613 -1.230 H29 M94 27 M94 H281 H281 H 0 0 N N N 17.975 3.531 54.712 -6.327 -0.354 0.649 H281 M94 28 M94 H282 H282 H 0 0 N N N 19.675 3.552 54.135 -5.146 -1.679 0.513 H282 M94 29 M94 H271 H271 H 0 0 N N N 19.504 5.693 53.313 -4.757 -1.089 -1.863 H271 M94 30 M94 H272 H272 H 0 0 N N N 17.805 5.466 52.776 -5.938 0.236 -1.727 H272 M94 31 M94 H26 H26 H 0 1 N N N 16.590 4.398 55.172 -2.602 -0.951 -0.754 H26 M94 32 M94 H24 H24 H 0 1 N N N 19.363 7.630 54.807 -5.431 2.224 -0.434 H24 M94 33 M94 H23 H23 H 0 1 N N N 18.498 8.607 56.912 -3.674 3.707 0.447 H23 M94 34 M94 H22 H22 H 0 1 N N N 16.664 7.481 58.146 -1.378 2.867 0.726 H22 M94 35 M94 H111 H111 H 0 0 N N N 14.632 4.304 55.700 0.475 2.210 0.004 H111 M94 36 M94 H112 H112 H 0 0 N N N 15.831 3.299 56.584 0.083 1.692 1.661 H112 M94 37 M94 H09 H09 H 0 1 N N N 14.294 1.441 56.734 2.305 1.225 -1.189 H09 M94 38 M94 H07 H07 H 0 1 N N N 13.294 5.234 58.439 1.374 -0.018 2.773 H07 M94 39 M94 H06 H06 H 0 1 N N N 11.487 4.160 59.741 3.524 -1.147 2.985 H06 M94 40 M94 H04 H04 H 0 1 N N N 10.233 2.155 60.350 5.720 -1.781 1.984 H04 M94 41 M94 H03 H03 H 0 1 N N N 9.931 -0.301 60.105 7.227 -1.683 0.046 H03 M94 42 M94 H021 H021 H 0 0 N N N 12.003 -2.178 57.793 7.585 -0.901 -2.191 H021 M94 43 M94 H022 H022 H 0 0 N N N 11.452 -2.325 59.323 6.456 0.008 -3.040 H022 M94 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 M94 C30 N29 SING N N 1 M94 N29 C28 SING N N 2 M94 C28 C27 SING N N 3 M94 C27 C25 SING N N 4 M94 C26 C25 SING Y N 5 M94 C26 C21 DOUB Y N 6 M94 C25 C24 DOUB Y N 7 M94 C24 C23 SING Y N 8 M94 C23 C22 DOUB Y N 9 M94 C22 C21 SING Y N 10 M94 C21 O12 SING N N 11 M94 O12 C11 SING N N 12 M94 C11 C08 SING N N 13 M94 C10 C09 SING Y N 14 M94 C10 C05 DOUB Y N 15 M94 C10 N01 SING Y N 16 M94 C09 C08 DOUB Y N 17 M94 C08 C07 SING Y N 18 M94 C07 C06 DOUB Y N 19 M94 C06 C05 SING Y N 20 M94 C05 C04 SING Y N 21 M94 C04 C03 DOUB Y N 22 M94 C03 C02 SING Y N 23 M94 C02 N02 SING N N 24 M94 C02 N01 DOUB Y N 25 M94 C30 H301 SING N N 26 M94 C30 H302 SING N N 27 M94 C30 H303 SING N N 28 M94 N29 H29 SING N N 29 M94 C28 H281 SING N N 30 M94 C28 H282 SING N N 31 M94 C27 H271 SING N N 32 M94 C27 H272 SING N N 33 M94 C26 H26 SING N N 34 M94 C24 H24 SING N N 35 M94 C23 H23 SING N N 36 M94 C22 H22 SING N N 37 M94 C11 H111 SING N N 38 M94 C11 H112 SING N N 39 M94 C09 H09 SING N N 40 M94 C07 H07 SING N N 41 M94 C06 H06 SING N N 42 M94 C04 H04 SING N N 43 M94 C03 H03 SING N N 44 M94 N02 H021 SING N N 45 M94 N02 H022 SING N N 46 # 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 M94 InChI InChI 1.03 "InChI=1S/C19H21N3O/c1-21-10-9-14-3-2-4-17(11-14)23-13-15-5-6-16-7-8-19(20)22-18(16)12-15/h2-8,11-12,21H,9-10,13H2,1H3,(H2,20,22)" M94 InChIKey InChI 1.03 IHPWSPZSFKTYCX-UHFFFAOYSA-N M94 SMILES_CANONICAL CACTVS 3.385 "CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1" M94 SMILES CACTVS 3.385 "CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1" M94 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNCCc1cccc(c1)OCc2ccc3ccc(nc3c2)N" M94 SMILES "OpenEye OEToolkits" 1.7.6 "CNCCc1cccc(c1)OCc2ccc3ccc(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 M94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[3-[2-(methylamino)ethyl]phenoxy]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 M94 "Create component" 2015-08-20 EBI M94 "Initial release" 2015-10-28 RCSB #