data_7M3 # _chem_comp.id 7M3 _chem_comp.name "7-[[3-[(dimethylamino)methyl]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 7M3 _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 5ADK _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 7M3 N02 N02 N 0 1 N N N -0.995 11.561 66.581 -6.689 -0.912 -2.053 N02 7M3 1 7M3 C02 C02 C 0 1 Y N N -0.254 10.470 66.903 -5.833 -0.670 -0.989 C02 7M3 2 7M3 N01 N01 N 0 1 Y N N -0.373 9.343 66.174 -4.633 -0.182 -1.227 N01 7M3 3 7M3 C10 C10 C 0 1 Y N N 0.356 8.244 66.467 -3.775 0.067 -0.231 C10 7M3 4 7M3 C03 C03 C 0 1 Y N N 0.616 10.516 67.985 -6.267 -0.945 0.315 C03 7M3 5 7M3 C04 C04 C 0 1 Y N N 1.392 9.399 68.300 -5.438 -0.713 1.370 C04 7M3 6 7M3 C05 C05 C 0 1 Y N N 1.248 8.255 67.535 -4.152 -0.196 1.108 C05 7M3 7 7M3 C06 C06 C 0 1 Y N N 1.998 7.126 67.838 -3.247 0.067 2.148 C06 7M3 8 7M3 C07 C07 C 0 1 Y N N 1.872 5.985 67.064 -2.016 0.571 1.858 C07 7M3 9 7M3 C08 C08 C 0 1 Y N N 0.976 5.971 66.002 -1.642 0.830 0.541 C08 7M3 10 7M3 C09 C09 C 0 1 Y N N 0.206 7.096 65.701 -2.495 0.587 -0.491 C09 7M3 11 7M3 C11 C11 C 0 1 N N N 0.798 4.728 65.176 -0.272 1.389 0.255 C11 7M3 12 7M3 O12 O12 O 0 1 N N N -0.612 4.525 65.189 0.649 0.314 0.057 O12 7M3 13 7M3 C25 C25 C 0 1 Y N N -1.169 3.278 65.095 1.938 0.648 -0.213 C25 7M3 14 7M3 C24 C24 C 0 1 Y N N -2.308 2.939 65.819 2.310 1.983 -0.286 C24 7M3 15 7M3 C23 C23 C 0 1 Y N N -2.869 1.672 65.706 3.621 2.320 -0.560 C23 7M3 16 7M3 C22 C22 C 0 1 Y N N -2.280 0.739 64.860 4.563 1.328 -0.762 C22 7M3 17 7M3 C26 C26 C 0 1 Y N N -0.590 2.345 64.254 2.886 -0.345 -0.411 C26 7M3 18 7M3 C21 C21 C 0 1 Y N N -1.140 1.075 64.129 4.195 -0.003 -0.691 C21 7M3 19 7M3 C27 C27 C 0 1 N N N -0.493 0.068 63.200 5.224 -1.081 -0.913 C27 7M3 20 7M3 N28 N28 N 0 1 N N N 0.359 0.735 62.199 5.845 -1.438 0.370 N28 7M3 21 7M3 C29 C29 C 0 1 N N N -0.470 1.321 61.133 6.676 -2.641 0.236 C29 7M3 22 7M3 C30 C30 C 0 1 N N N 1.263 -0.254 61.595 6.625 -0.316 0.908 C30 7M3 23 7M3 H021 H021 H 0 0 N N N -1.567 11.354 65.787 -6.401 -0.722 -2.960 H021 7M3 24 7M3 H022 H022 H 0 0 N N N -1.577 11.809 67.355 -7.573 -1.275 -1.891 H022 7M3 25 7M3 H03 H03 H 0 1 N N N 0.692 11.413 68.581 -7.258 -1.341 0.483 H03 7M3 26 7M3 H09 H09 H 0 1 N N N -0.498 7.073 64.882 -2.190 0.793 -1.507 H09 7M3 27 7M3 H04 H04 H 0 1 N N N 2.090 9.427 69.124 -5.756 -0.919 2.381 H04 7M3 28 7M3 H06 H06 H 0 1 N N N 2.679 7.138 68.676 -3.526 -0.130 3.173 H06 7M3 29 7M3 H07 H07 H 0 1 N N N 2.467 5.111 67.284 -1.320 0.773 2.659 H07 7M3 30 7M3 H111 H111 H 0 0 N N N 1.165 4.881 64.150 -0.311 2.004 -0.644 H111 7M3 31 7M3 H112 H112 H 0 0 N N N 1.323 3.875 65.630 0.056 1.997 1.098 H112 7M3 32 7M3 H24 H24 H 0 1 N N N -2.761 3.667 66.475 1.574 2.758 -0.128 H24 7M3 33 7M3 H26 H26 H 0 1 N N N 0.294 2.605 63.691 2.600 -1.385 -0.351 H26 7M3 34 7M3 H23 H23 H 0 1 N N N -3.754 1.415 66.270 3.911 3.359 -0.617 H23 7M3 35 7M3 H22 H22 H 0 1 N N N -2.706 -0.249 64.768 5.588 1.593 -0.977 H22 7M3 36 7M3 H271 H271 H 0 0 N N N 0.124 -0.622 63.793 4.743 -1.961 -1.340 H271 7M3 37 7M3 H272 H272 H 0 0 N N N -1.280 -0.498 62.681 5.990 -0.717 -1.598 H272 7M3 38 7M3 H291 H291 H 0 0 N N N 0.178 1.815 60.394 7.465 -2.459 -0.494 H291 7M3 39 7M3 H292 H292 H 0 0 N N N -1.049 0.526 60.640 7.123 -2.883 1.201 H292 7M3 40 7M3 H293 H293 H 0 0 N N N -1.159 2.060 61.569 6.058 -3.475 -0.097 H293 7M3 41 7M3 H301 H301 H 0 0 N N N 1.901 0.240 60.847 5.970 0.541 1.063 H301 7M3 42 7M3 H302 H302 H 0 0 N N N 1.894 -0.700 62.378 7.073 -0.607 1.858 H302 7M3 43 7M3 H303 H303 H 0 0 N N N 0.671 -1.043 61.108 7.411 -0.049 0.202 H303 7M3 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 7M3 N02 C02 SING N N 1 7M3 C02 N01 DOUB Y N 2 7M3 C02 C03 SING Y N 3 7M3 N01 C10 SING Y N 4 7M3 C10 C05 DOUB Y N 5 7M3 C10 C09 SING Y N 6 7M3 C03 C04 DOUB Y N 7 7M3 C04 C05 SING Y N 8 7M3 C05 C06 SING Y N 9 7M3 C06 C07 DOUB Y N 10 7M3 C07 C08 SING Y N 11 7M3 C08 C09 DOUB Y N 12 7M3 C08 C11 SING N N 13 7M3 C11 O12 SING N N 14 7M3 O12 C25 SING N N 15 7M3 C25 C24 SING Y N 16 7M3 C25 C26 DOUB Y N 17 7M3 C24 C23 DOUB Y N 18 7M3 C23 C22 SING Y N 19 7M3 C22 C21 DOUB Y N 20 7M3 C26 C21 SING Y N 21 7M3 C21 C27 SING N N 22 7M3 C27 N28 SING N N 23 7M3 N28 C29 SING N N 24 7M3 N28 C30 SING N N 25 7M3 N02 H021 SING N N 26 7M3 N02 H022 SING N N 27 7M3 C03 H03 SING N N 28 7M3 C09 H09 SING N N 29 7M3 C04 H04 SING N N 30 7M3 C06 H06 SING N N 31 7M3 C07 H07 SING N N 32 7M3 C11 H111 SING N N 33 7M3 C11 H112 SING N N 34 7M3 C24 H24 SING N N 35 7M3 C26 H26 SING N N 36 7M3 C23 H23 SING N N 37 7M3 C22 H22 SING N N 38 7M3 C27 H271 SING N N 39 7M3 C27 H272 SING N N 40 7M3 C29 H291 SING N N 41 7M3 C29 H292 SING N N 42 7M3 C29 H293 SING N N 43 7M3 C30 H301 SING N N 44 7M3 C30 H302 SING N N 45 7M3 C30 H303 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 7M3 InChI InChI 1.03 "InChI=1S/C19H21N3O/c1-22(2)12-14-4-3-5-17(10-14)23-13-15-6-7-16-8-9-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)" 7M3 InChIKey InChI 1.03 NTASSNARMLLQTN-UHFFFAOYSA-N 7M3 SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1" 7M3 SMILES CACTVS 3.385 "CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1" 7M3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1cccc(c1)OCc2ccc3ccc(nc3c2)N" 7M3 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1cccc(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 7M3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[3-[(dimethylamino)methyl]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 7M3 "Create component" 2015-08-20 EBI 7M3 "Initial release" 2015-10-28 RCSB #