data_OUS # _chem_comp.id OUS _chem_comp.name "7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-05 _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 370.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUS _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 6POA _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 OUS C02 C1 C 0 1 Y N N 116.539 244.084 359.752 -6.288 1.788 0.150 C02 OUS 1 OUS C03 C2 C 0 1 Y N N 115.942 244.673 360.871 -6.981 0.574 0.043 C03 OUS 2 OUS C04 C3 C 0 1 Y N N 116.222 246.004 361.160 -6.289 -0.595 -0.071 C04 OUS 3 OUS C05 C4 C 0 1 Y N N 117.091 246.721 360.325 -4.881 -0.542 -0.077 C05 OUS 4 OUS C06 C5 C 0 1 Y N N 117.403 248.052 360.567 -4.112 -1.712 -0.191 C06 OUS 5 OUS C07 C6 C 0 1 Y N N 118.275 248.742 359.725 -2.755 -1.634 -0.194 C07 OUS 6 OUS C08 C7 C 0 1 Y N N 118.827 248.121 358.605 -2.107 -0.394 -0.084 C08 OUS 7 OUS C09 C8 C 0 1 Y N N 118.549 246.775 358.385 -2.838 0.775 0.030 C09 OUS 8 OUS C10 C9 C 0 1 Y N N 117.674 246.092 359.234 -4.240 0.717 0.035 C10 OUS 9 OUS C11 C10 C 0 1 N N N 115.589 246.654 362.375 -7.012 -1.912 -0.187 C11 OUS 10 OUS C21 C11 C 0 1 Y N N 119.847 248.836 357.790 -0.625 -0.336 -0.089 C21 OUS 11 OUS C22 C12 C 0 1 Y N N 120.401 248.297 356.634 0.027 0.890 0.025 C22 OUS 12 OUS C23 C13 C 0 1 Y N N 121.418 248.984 355.976 1.405 0.940 0.025 C23 OUS 13 OUS C24 C14 C 0 1 Y N N 121.933 250.184 356.465 2.143 -0.230 -0.088 C24 OUS 14 OUS C25 C15 C 0 1 Y N N 121.428 250.689 357.661 1.497 -1.454 -0.203 C25 OUS 15 OUS C26 C16 C 0 1 Y N N 120.411 249.997 358.312 0.119 -1.510 -0.204 C26 OUS 16 OUS C27 C17 C 0 1 N N N 121.931 251.979 358.291 2.302 -2.722 -0.326 C27 OUS 17 OUS C30 C18 C 0 1 N N N 123.072 252.062 355.163 4.100 1.114 0.032 C30 OUS 18 OUS C32 C19 C 0 1 Y N N 124.964 253.619 354.545 6.293 1.023 -1.181 C32 OUS 19 OUS C33 C20 C 0 1 Y N N 124.522 252.323 354.796 5.601 0.975 0.014 C33 OUS 20 OUS C34 C21 C 0 1 Y N N 125.430 251.269 354.714 6.304 0.797 1.195 C34 OUS 21 OUS C35 C22 C 0 1 Y N N 126.753 251.536 354.375 7.683 0.675 1.130 C35 OUS 22 OUS C36 C23 C 0 1 Y N N 127.136 252.851 354.133 8.307 0.733 -0.102 C36 OUS 23 OUS N01 N1 N 0 1 Y N N 117.385 244.802 358.991 -4.972 1.832 0.144 N01 OUS 24 OUS N02 N2 N 0 1 N N N 116.307 242.784 359.423 -7.006 2.970 0.259 N02 OUS 25 OUS N28 N3 N 0 1 N N N 122.637 251.743 359.569 2.771 -3.135 1.003 N28 OUS 26 OUS N31 N4 N 0 1 Y N N 126.246 253.850 354.224 7.606 0.897 -1.206 N31 OUS 27 OUS O29 O1 O 0 1 N N N 122.970 250.761 355.751 3.501 -0.178 -0.088 O29 OUS 28 OUS H1 H1 H 0 1 N N N 115.274 244.103 361.500 -8.061 0.564 0.050 H1 OUS 29 OUS H2 H2 H 0 1 N N N 116.966 248.558 361.415 -4.599 -2.672 -0.276 H2 OUS 30 OUS H3 H3 H 0 1 N N N 118.526 249.770 359.943 -2.169 -2.537 -0.282 H3 OUS 31 OUS H4 H4 H 0 1 N N N 119.010 246.258 357.557 -2.332 1.725 0.115 H4 OUS 32 OUS H5 H5 H 0 1 N N N 114.629 247.109 362.090 -7.195 -2.135 -1.238 H5 OUS 33 OUS H6 H6 H 0 1 N N N 115.417 245.893 363.150 -6.402 -2.702 0.251 H6 OUS 34 OUS H7 H7 H 0 1 N N N 116.261 247.431 362.767 -7.964 -1.852 0.342 H7 OUS 35 OUS H8 H8 H 0 1 N N N 120.045 247.353 356.249 -0.547 1.801 0.113 H8 OUS 36 OUS H9 H9 H 0 1 N N N 121.820 248.576 355.060 1.910 1.890 0.114 H9 OUS 37 OUS H10 H10 H 0 1 N N N 120.046 250.374 359.256 -0.383 -2.463 -0.288 H10 OUS 38 OUS H11 H11 H 0 1 N N N 122.623 252.468 357.590 1.679 -3.508 -0.752 H11 OUS 39 OUS H12 H12 H 0 1 N N N 121.071 252.639 358.479 3.159 -2.546 -0.976 H12 OUS 40 OUS H13 H13 H 0 1 N N N 122.731 252.820 355.883 3.789 1.572 0.971 H13 OUS 41 OUS H14 H14 H 0 1 N N N 122.448 252.108 354.258 3.783 1.741 -0.801 H14 OUS 42 OUS H15 H15 H 0 1 N N N 124.270 254.444 354.609 5.753 1.161 -2.106 H15 OUS 43 OUS H16 H16 H 0 1 N N N 125.111 250.256 354.911 5.790 0.756 2.144 H16 OUS 44 OUS H17 H17 H 0 1 N N N 127.472 250.734 354.301 8.263 0.536 2.031 H17 OUS 45 OUS H18 H18 H 0 1 N N N 128.160 253.070 353.869 9.381 0.634 -0.162 H18 OUS 46 OUS H19 H19 H 0 1 N N N 116.838 242.546 358.610 -7.976 2.950 0.261 H19 OUS 47 OUS H20 H20 H 0 1 N N N 116.579 242.194 360.183 -6.538 3.816 0.334 H20 OUS 48 OUS H21 H21 H 0 1 N N N 122.948 252.616 359.945 1.998 -3.242 1.643 H21 OUS 49 OUS H22 H22 H 0 1 N N N 122.015 251.304 360.217 3.314 -3.984 0.947 H22 OUS 50 # # 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 OUS C36 N31 DOUB Y N 1 OUS C36 C35 SING Y N 2 OUS N31 C32 SING Y N 3 OUS C35 C34 DOUB Y N 4 OUS C32 C33 DOUB Y N 5 OUS C34 C33 SING Y N 6 OUS C33 C30 SING N N 7 OUS C30 O29 SING N N 8 OUS O29 C24 SING N N 9 OUS C23 C24 DOUB Y N 10 OUS C23 C22 SING Y N 11 OUS C24 C25 SING Y N 12 OUS C22 C21 DOUB Y N 13 OUS C25 C27 SING N N 14 OUS C25 C26 DOUB Y N 15 OUS C21 C26 SING Y N 16 OUS C21 C08 SING N N 17 OUS C27 N28 SING N N 18 OUS C09 C08 DOUB Y N 19 OUS C09 C10 SING Y N 20 OUS C08 C07 SING Y N 21 OUS N01 C10 DOUB Y N 22 OUS N01 C02 SING Y N 23 OUS C10 C05 SING Y N 24 OUS N02 C02 SING N N 25 OUS C07 C06 DOUB Y N 26 OUS C02 C03 DOUB Y N 27 OUS C05 C06 SING Y N 28 OUS C05 C04 DOUB Y N 29 OUS C03 C04 SING Y N 30 OUS C04 C11 SING N N 31 OUS C03 H1 SING N N 32 OUS C06 H2 SING N N 33 OUS C07 H3 SING N N 34 OUS C09 H4 SING N N 35 OUS C11 H5 SING N N 36 OUS C11 H6 SING N N 37 OUS C11 H7 SING N N 38 OUS C22 H8 SING N N 39 OUS C23 H9 SING N N 40 OUS C26 H10 SING N N 41 OUS C27 H11 SING N N 42 OUS C27 H12 SING N N 43 OUS C30 H13 SING N N 44 OUS C30 H14 SING N N 45 OUS C32 H15 SING N N 46 OUS C34 H16 SING N N 47 OUS C35 H17 SING N N 48 OUS C36 H18 SING N N 49 OUS N02 H19 SING N N 50 OUS N02 H20 SING N N 51 OUS N28 H21 SING N N 52 OUS N28 H22 SING N N 53 # # 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 OUS SMILES ACDLabs 12.01 "c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCc4cnccc4)CN)N" OUS InChI InChI 1.03 "InChI=1S/C23H22N4O/c1-15-9-23(25)27-21-11-18(4-6-20(15)21)17-5-7-22(19(10-17)12-24)28-14-16-3-2-8-26-13-16/h2-11,13H,12,14,24H2,1H3,(H2,25,27)" OUS InChIKey InChI 1.03 RSZQDXJFSPTWRD-UHFFFAOYSA-N OUS SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cccnc4)c(CN)c3" OUS SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cccnc4)c(CN)c3" OUS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cccnc4)N" OUS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cccnc4)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 OUS "SYSTEMATIC NAME" ACDLabs 12.01 "7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine" OUS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(aminomethyl)-4-(pyridin-3-ylmethoxy)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 OUS "Create component" 2019-07-05 RCSB OUS "Initial release" 2020-04-29 RCSB ##