data_6M8 # _chem_comp.id 6M8 _chem_comp.name "7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 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 321.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6M8 _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 5AD4 _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 6M8 C31 C31 C 0 1 N N N 21.877 8.621 53.870 7.052 2.787 -0.676 C31 6M8 1 6M8 N29 N29 N 0 1 N N N 20.442 8.721 54.157 6.527 1.824 0.301 N29 6M8 2 6M8 C30 C30 C 0 1 N N N 20.237 9.653 55.276 6.127 2.500 1.543 C30 6M8 3 6M8 C28 C28 C 0 1 N N N 19.980 7.366 54.497 5.408 1.057 -0.264 C28 6M8 4 6M8 C27 C27 C 0 1 N N N 18.565 7.346 55.070 5.051 -0.094 0.678 C27 6M8 5 6M8 C21 C21 C 0 1 Y N N 17.985 5.966 54.831 3.904 -0.881 0.098 C21 6M8 6 6M8 C22 C22 C 0 1 Y N N 18.483 5.178 53.794 4.155 -1.951 -0.741 C22 6M8 7 6M8 C23 C23 C 0 1 Y N N 17.963 3.913 53.561 3.105 -2.674 -1.275 C23 6M8 8 6M8 C24 C24 C 0 1 Y N N 16.933 3.439 54.361 1.802 -2.330 -0.971 C24 6M8 9 6M8 C25 C25 C 0 1 Y N N 16.425 4.219 55.395 1.548 -1.257 -0.129 C25 6M8 10 6M8 C26 C26 C 0 1 Y N N 16.952 5.486 55.634 2.604 -0.535 0.410 C26 6M8 11 6M8 O12 O12 O 0 1 N N N 15.416 3.729 56.180 0.267 -0.915 0.171 O12 6M8 12 6M8 C11 C11 C 0 1 N N N 14.665 4.605 57.008 -0.769 -1.705 -0.416 C11 6M8 13 6M8 C10 C10 C 0 1 Y N N 12.523 1.717 58.266 -3.985 0.270 -0.302 C10 6M8 14 6M8 C09 C09 C 0 1 Y N N 13.473 2.441 57.530 -2.733 -0.222 -0.710 C09 6M8 15 6M8 C08 C08 C 0 1 Y N N 13.647 3.801 57.779 -2.111 -1.182 0.027 C08 6M8 16 6M8 C07 C07 C 0 1 Y N N 12.879 4.439 58.747 -2.696 -1.689 1.186 C07 6M8 17 6M8 C06 C06 C 0 1 Y N N 11.936 3.725 59.474 -3.908 -1.236 1.611 C06 6M8 18 6M8 C05 C05 C 0 1 Y N N 11.751 2.369 59.232 -4.577 -0.247 0.875 C05 6M8 19 6M8 C04 C04 C 0 1 Y N N 10.805 1.659 59.972 -5.833 0.247 1.285 C04 6M8 20 6M8 C03 C03 C 0 1 Y N N 10.656 0.302 59.733 -6.428 1.208 0.525 C03 6M8 21 6M8 C02 C02 C 0 1 Y N N 11.422 -0.322 58.746 -5.790 1.679 -0.631 C02 6M8 22 6M8 N02 N02 N 0 1 N N N 11.242 -1.645 58.491 -6.408 2.658 -1.395 N02 6M8 23 6M8 N01 N01 N 0 1 Y N N 12.345 0.385 58.046 -4.615 1.218 -1.006 N01 6M8 24 6M8 H311 H311 H 0 0 N N N 22.036 7.925 53.033 7.879 3.341 -0.231 H311 6M8 25 6M8 H312 H312 H 0 0 N N N 22.267 9.614 53.600 7.405 2.253 -1.558 H312 6M8 26 6M8 H313 H313 H 0 0 N N N 22.404 8.250 54.761 6.263 3.481 -0.963 H313 6M8 27 6M8 H301 H301 H 0 0 N N N 19.162 9.732 55.496 5.352 3.234 1.324 H301 6M8 28 6M8 H302 H302 H 0 0 N N N 20.767 9.280 56.165 5.742 1.764 2.249 H302 6M8 29 6M8 H303 H303 H 0 0 N N N 20.629 10.644 55.004 6.991 3.002 1.978 H303 6M8 30 6M8 H281 H281 H 0 0 N N N 19.998 6.750 53.586 4.544 1.710 -0.383 H281 6M8 31 6M8 H282 H282 H 0 0 N N N 20.666 6.938 55.242 5.698 0.656 -1.235 H282 6M8 32 6M8 H271 H271 H 0 0 N N N 18.596 7.557 56.149 5.916 -0.747 0.798 H271 6M8 33 6M8 H272 H272 H 0 0 N N N 17.947 8.104 54.566 4.762 0.307 1.650 H272 6M8 34 6M8 H22 H22 H 0 1 N N N 19.279 5.555 53.168 5.173 -2.222 -0.980 H22 6M8 35 6M8 H26 H26 H 0 1 N N N 16.562 6.093 56.437 2.409 0.298 1.069 H26 6M8 36 6M8 H23 H23 H 0 1 N N N 18.357 3.302 52.763 3.303 -3.510 -1.930 H23 6M8 37 6M8 H24 H24 H 0 1 N N N 16.522 2.457 54.180 0.982 -2.895 -1.388 H24 6M8 38 6M8 H111 H111 H 0 0 N N N 15.339 5.117 57.710 -0.698 -1.649 -1.502 H111 6M8 39 6M8 H112 H112 H 0 0 N N N 14.150 5.351 56.384 -0.660 -2.742 -0.097 H112 6M8 40 6M8 H09 H09 H 0 1 N N N 14.066 1.947 56.775 -2.266 0.160 -1.606 H09 6M8 41 6M8 H07 H07 H 0 1 N N N 13.017 5.494 58.934 -2.182 -2.451 1.753 H07 6M8 42 6M8 H06 H06 H 0 1 N N N 11.346 4.224 60.228 -4.352 -1.637 2.511 H06 6M8 43 6M8 H04 H04 H 0 1 N N N 10.201 2.157 60.716 -6.311 -0.127 2.179 H04 6M8 44 6M8 H03 H03 H 0 1 N N N 9.947 -0.273 60.310 -7.390 1.606 0.813 H03 6M8 45 6M8 H021 H021 H 0 0 N N N 11.866 -1.933 57.765 -7.272 3.009 -1.127 H021 6M8 46 6M8 H022 H022 H 0 0 N N N 11.429 -2.173 59.320 -5.977 2.992 -2.197 H022 6M8 47 # 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 6M8 C31 N29 SING N N 1 6M8 N29 C30 SING N N 2 6M8 N29 C28 SING N N 3 6M8 C28 C27 SING N N 4 6M8 C27 C21 SING N N 5 6M8 C21 C22 SING Y N 6 6M8 C21 C26 DOUB Y N 7 6M8 C22 C23 DOUB Y N 8 6M8 C23 C24 SING Y N 9 6M8 C24 C25 DOUB Y N 10 6M8 C25 C26 SING Y N 11 6M8 C25 O12 SING N N 12 6M8 O12 C11 SING N N 13 6M8 C11 C08 SING N N 14 6M8 C10 C09 SING Y N 15 6M8 C10 C05 DOUB Y N 16 6M8 C10 N01 SING Y N 17 6M8 C09 C08 DOUB Y N 18 6M8 C08 C07 SING Y N 19 6M8 C07 C06 DOUB Y N 20 6M8 C06 C05 SING Y N 21 6M8 C05 C04 SING Y N 22 6M8 C04 C03 DOUB Y N 23 6M8 C03 C02 SING Y N 24 6M8 C02 N02 SING N N 25 6M8 C02 N01 DOUB Y N 26 6M8 C31 H311 SING N N 27 6M8 C31 H312 SING N N 28 6M8 C31 H313 SING N N 29 6M8 C30 H301 SING N N 30 6M8 C30 H302 SING N N 31 6M8 C30 H303 SING N N 32 6M8 C28 H281 SING N N 33 6M8 C28 H282 SING N N 34 6M8 C27 H271 SING N N 35 6M8 C27 H272 SING N N 36 6M8 C22 H22 SING N N 37 6M8 C26 H26 SING N N 38 6M8 C23 H23 SING N N 39 6M8 C24 H24 SING N N 40 6M8 C11 H111 SING N N 41 6M8 C11 H112 SING N N 42 6M8 C09 H09 SING N N 43 6M8 C07 H07 SING N N 44 6M8 C06 H06 SING N N 45 6M8 C04 H04 SING N N 46 6M8 C03 H03 SING N N 47 6M8 N02 H021 SING N N 48 6M8 N02 H022 SING N N 49 # 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 6M8 InChI InChI 1.03 "InChI=1S/C20H23N3O/c1-23(2)11-10-15-4-3-5-18(12-15)24-14-16-6-7-17-8-9-20(21)22-19(17)13-16/h3-9,12-13H,10-11,14H2,1-2H3,(H2,21,22)" 6M8 InChIKey InChI 1.03 TTZAIJYOUAIUID-UHFFFAOYSA-N 6M8 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1" 6M8 SMILES CACTVS 3.385 "CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1" 6M8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCc1cccc(c1)OCc2ccc3ccc(nc3c2)N" 6M8 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCc1cccc(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 6M8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[3-[2-(dimethylamino)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 6M8 "Create component" 2015-08-20 EBI 6M8 "Initial release" 2015-10-28 RCSB #