data_M16 # _chem_comp.id M16 _chem_comp.name "7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-04-24 _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 277.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M16 _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 6PNA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 M16 N29 N1 N 0 1 N N N 123.244 247.783 353.656 7.604 0.501 0.760 N29 M16 1 M16 C28 C1 C 0 1 N N N 123.663 249.131 354.094 6.148 0.338 0.864 C28 M16 2 M16 C27 C2 C 0 1 N N N 123.802 249.190 355.614 5.547 0.217 -0.538 C27 M16 3 M16 C24 C3 C 0 1 Y N N 122.505 248.786 356.290 4.053 0.049 -0.430 C24 M16 4 M16 C23 C4 C 0 1 Y N N 122.451 247.587 356.993 3.233 1.164 -0.425 C23 M16 5 M16 C22 C5 C 0 1 Y N N 121.268 247.205 357.612 1.865 1.016 -0.328 C22 M16 6 M16 C25 C6 C 0 1 Y N N 121.367 249.588 356.214 3.506 -1.218 -0.343 C25 M16 7 M16 C26 C7 C 0 1 Y N N 120.184 249.201 356.844 2.139 -1.378 -0.245 C26 M16 8 M16 C21 C8 C 0 1 Y N N 120.122 247.990 357.520 1.309 -0.258 -0.234 C21 M16 9 M16 C08 C9 C 0 1 Y N N 118.941 247.464 358.264 -0.162 -0.423 -0.129 C08 M16 10 M16 C09 C10 C 0 1 Y N N 118.525 246.158 358.043 -0.978 0.693 -0.124 C09 M16 11 M16 C07 C11 C 0 1 Y N N 118.294 248.232 359.228 -0.712 -1.711 -0.040 C07 M16 12 M16 C06 C12 C 0 1 Y N N 117.241 247.703 359.962 -2.057 -1.887 0.057 C06 M16 13 M16 C05 C13 C 0 1 Y N N 116.816 246.400 359.720 -2.911 -0.772 0.069 C05 M16 14 M16 C04 C14 C 0 1 Y N N 115.764 245.860 360.443 -4.308 -0.928 0.168 C04 M16 15 M16 C11 C15 C 0 1 N N N 115.101 246.719 361.491 -4.928 -2.298 0.265 C11 M16 16 M16 C03 C16 C 0 1 Y N N 115.352 244.555 360.185 -5.085 0.192 0.175 C03 M16 17 M16 C02 C17 C 0 1 Y N N 116.025 243.820 359.205 -4.488 1.457 0.084 C02 M16 18 M16 N02 N2 N 0 1 N N N 115.676 242.545 358.901 -5.291 2.588 0.092 N02 M16 19 M16 N01 N3 N 0 1 Y N N 117.062 244.376 358.541 -3.181 1.597 -0.008 N01 M16 20 M16 C10 C18 C 0 1 Y N N 117.459 245.634 358.760 -2.368 0.534 -0.025 C10 M16 21 M16 H1 H1 H 0 1 N N N 123.159 247.767 352.660 7.839 1.294 0.181 H1 M16 22 M16 H2 H2 H 0 1 N N N 123.927 247.112 353.943 8.026 0.583 1.673 H2 M16 23 M16 H4 H4 H 0 1 N N N 124.632 249.375 353.634 5.924 -0.564 1.434 H4 M16 24 M16 H5 H5 H 0 1 N N N 122.909 249.865 353.772 5.721 1.204 1.370 H5 M16 25 M16 H6 H6 H 0 1 N N N 124.602 248.504 355.930 5.771 1.118 -1.108 H6 M16 26 M16 H7 H7 H 0 1 N N N 124.060 250.217 355.913 5.974 -0.649 -1.043 H7 M16 27 M16 H8 H8 H 0 1 N N N 123.325 246.956 357.057 3.665 2.151 -0.497 H8 M16 28 M16 H9 H9 H 0 1 N N N 121.237 246.283 358.174 1.226 1.887 -0.323 H9 M16 29 M16 H10 H10 H 0 1 N N N 121.402 250.516 355.663 4.151 -2.085 -0.352 H10 M16 30 M16 H11 H11 H 0 1 N N N 119.317 249.843 356.806 1.713 -2.368 -0.178 H11 M16 31 M16 H12 H12 H 0 1 N N N 119.033 245.548 357.311 -0.547 1.681 -0.197 H12 M16 32 M16 H13 H13 H 0 1 N N N 118.614 249.248 359.406 -0.061 -2.572 -0.050 H13 M16 33 M16 H14 H14 H 0 1 N N N 116.753 248.300 360.718 -2.468 -2.883 0.124 H14 M16 34 M16 H15 H15 H 0 1 N N N 114.271 247.279 361.035 -5.009 -2.587 1.313 H15 M16 35 M16 H16 H16 H 0 1 N N N 114.712 246.079 362.297 -5.920 -2.281 -0.185 H16 M16 36 M16 H17 H17 H 0 1 N N N 115.836 247.425 361.905 -4.302 -3.018 -0.263 H17 M16 37 M16 H18 H18 H 0 1 N N N 114.529 244.119 360.731 -6.159 0.105 0.249 H18 M16 38 M16 H19 H19 H 0 1 N N N 116.281 242.195 358.186 -6.255 2.498 0.160 H19 M16 39 M16 H20 H20 H 0 1 N N N 115.759 241.973 359.717 -4.890 3.469 0.030 H20 M16 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 M16 N29 C28 SING N N 1 M16 C28 C27 SING N N 2 M16 C27 C24 SING N N 3 M16 C25 C24 DOUB Y N 4 M16 C25 C26 SING Y N 5 M16 C24 C23 SING Y N 6 M16 C26 C21 DOUB Y N 7 M16 C23 C22 DOUB Y N 8 M16 C21 C22 SING Y N 9 M16 C21 C08 SING N N 10 M16 C09 C08 DOUB Y N 11 M16 C09 C10 SING Y N 12 M16 C08 C07 SING Y N 13 M16 N01 C10 DOUB Y N 14 M16 N01 C02 SING Y N 15 M16 C10 C05 SING Y N 16 M16 N02 C02 SING N N 17 M16 C02 C03 DOUB Y N 18 M16 C07 C06 DOUB Y N 19 M16 C05 C06 SING Y N 20 M16 C05 C04 DOUB Y N 21 M16 C03 C04 SING Y N 22 M16 C04 C11 SING N N 23 M16 N29 H1 SING N N 24 M16 N29 H2 SING N N 25 M16 C28 H4 SING N N 26 M16 C28 H5 SING N N 27 M16 C27 H6 SING N N 28 M16 C27 H7 SING N N 29 M16 C23 H8 SING N N 30 M16 C22 H9 SING N N 31 M16 C25 H10 SING N N 32 M16 C26 H11 SING N N 33 M16 C09 H12 SING N N 34 M16 C07 H13 SING N N 35 M16 C06 H14 SING N N 36 M16 C11 H15 SING N N 37 M16 C11 H16 SING N N 38 M16 C11 H17 SING N N 39 M16 C03 H18 SING N N 40 M16 N02 H19 SING N N 41 M16 N02 H20 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 M16 SMILES ACDLabs 12.01 "NCCc1ccc(cc1)c2ccc3c(C)cc(N)nc3c2" M16 InChI InChI 1.03 "InChI=1S/C18H19N3/c1-12-10-18(20)21-17-11-15(6-7-16(12)17)14-4-2-13(3-5-14)8-9-19/h2-7,10-11H,8-9,19H2,1H3,(H2,20,21)" M16 InChIKey InChI 1.03 JQIPWXPQEFGIOD-UHFFFAOYSA-N M16 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(CCN)cc3" M16 SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(CCN)cc3" M16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CCN)N" M16 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CCN)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 M16 "SYSTEMATIC NAME" ACDLabs 12.01 "7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine" M16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[4-(2-azanylethyl)phenyl]-4-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 M16 "Create component" 2019-07-03 RCSB M16 "Initial release" 2020-04-29 RCSB ##