data_7L6 # _chem_comp.id 7L6 _chem_comp.name "6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-08 _chem_comp.pdbx_modified_date 2017-02-17 _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 387.476 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L6 _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 5TUZ _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 7L6 C4 C1 C 0 1 Y N N -21.052 -14.676 3.070 -2.070 -0.387 -0.119 C4 7L6 1 7L6 C5 C2 C 0 1 Y N N -21.247 -13.447 2.444 -1.239 0.751 0.027 C5 7L6 2 7L6 C6 C3 C 0 1 Y N N -22.008 -12.476 3.095 0.163 0.557 0.070 C6 7L6 3 7L6 C8 C4 C 0 1 N N N -25.017 -13.666 7.105 -0.026 -5.382 -0.572 C8 7L6 4 7L6 N1 N1 N 0 1 Y N N -22.540 -12.752 4.299 0.631 -0.679 -0.028 N1 7L6 5 7L6 C3 C5 C 0 1 N N N -24.240 -15.887 7.090 1.858 -4.660 0.719 C3 7L6 6 7L6 N3 N2 N 0 1 Y N N -21.607 -14.908 4.279 -1.497 -1.598 -0.211 N3 7L6 7 7L6 CAJ C6 C 0 1 N N N -22.807 -15.470 6.786 1.223 -3.279 0.896 CAJ 7L6 8 7L6 NAR N3 N 0 1 N N N -22.924 -14.177 6.133 0.367 -2.986 -0.262 NAR 7L6 9 7L6 C2 C7 C 0 1 Y N N -22.343 -13.951 4.885 -0.185 -1.721 -0.165 C2 7L6 10 7L6 CAE C8 C 0 1 Y N N -20.298 -15.672 2.446 -3.459 -0.223 -0.171 CAE 7L6 11 7L6 CAW C9 C 0 1 Y N N -19.740 -15.424 1.194 -3.998 1.041 -0.073 CAW 7L6 12 7L6 OAT O1 O 0 1 N N N -18.979 -16.379 0.572 -5.346 1.203 -0.122 OAT 7L6 13 7L6 CAB C10 C 0 1 N N N -18.839 -17.657 1.194 -6.136 0.023 -0.276 CAB 7L6 14 7L6 CAX C11 C 0 1 Y N N -19.932 -14.208 0.569 -3.170 2.162 0.078 CAX 7L6 15 7L6 OAU O2 O 0 1 N N N -19.354 -14.000 -0.658 -3.725 3.400 0.173 OAU 7L6 16 7L6 CAC C12 C 0 1 N N N -19.829 -12.952 -1.499 -2.829 4.503 0.325 CAC 7L6 17 7L6 CAF C13 C 0 1 Y N N -20.675 -13.202 1.196 -1.812 2.025 0.124 CAF 7L6 18 7L6 NAS N4 N 0 1 N N N -22.230 -11.261 2.556 1.021 1.628 0.211 NAS 7L6 19 7L6 CBB C14 C 0 1 N N N -22.896 -10.239 3.351 2.468 1.407 0.253 CBB 7L6 20 7L6 CAL C15 C 0 1 N N N -24.317 -10.025 2.840 3.140 2.560 1.004 CAL 7L6 21 7L6 CAM C16 C 0 1 N N N -22.116 -8.933 3.282 3.019 1.346 -1.174 CAM 7L6 22 7L6 CAO C17 C 0 1 N N N -22.887 -7.780 3.921 4.539 1.176 -1.123 CAO 7L6 23 7L6 NBC N5 N 0 1 N N N -24.186 -7.635 3.248 5.135 2.305 -0.396 NBC 7L6 24 7L6 CAD C18 C 0 1 N N N -24.894 -6.462 3.774 6.602 2.247 -0.447 CAD 7L6 25 7L6 CAN C19 C 0 1 N N N -24.988 -8.831 3.515 4.657 2.355 0.993 CAN 7L6 26 7L6 C1 C20 C 0 1 N N N -23.650 -13.086 6.768 -0.681 -4.008 -0.407 C1 7L6 27 7L6 O3 O3 O 0 1 N N N -24.863 -14.864 7.867 0.826 -5.636 0.548 O3 7L6 28 7L6 H1 H1 H 0 1 N N N -25.590 -12.932 7.691 -0.799 -6.149 -0.622 H1 7L6 29 7L6 H2 H2 H 0 1 N N N -25.556 -13.893 6.174 0.563 -5.398 -1.488 H2 7L6 30 7L6 H3 H3 H 0 1 N N N -24.792 -16.024 6.149 2.502 -4.655 -0.161 H3 7L6 31 7L6 H4 H4 H 0 1 N N N -24.238 -16.831 7.655 2.449 -4.906 1.601 H4 7L6 32 7L6 H5 H5 H 0 1 N N N -22.325 -16.199 6.118 0.622 -3.269 1.805 H5 7L6 33 7L6 H6 H6 H 0 1 N N N -22.224 -15.383 7.715 2.007 -2.525 0.970 H6 7L6 34 7L6 H7 H7 H 0 1 N N N -20.149 -16.626 2.930 -4.104 -1.082 -0.287 H7 7L6 35 7L6 H8 H8 H 0 1 N N N -18.202 -18.301 0.570 -5.866 -0.476 -1.208 H8 7L6 36 7L6 H9 H9 H 0 1 N N N -18.377 -17.534 2.185 -5.952 -0.650 0.562 H9 7L6 37 7L6 H10 H10 H 0 1 N N N -19.830 -18.120 1.307 -7.192 0.293 -0.301 H10 7L6 38 7L6 H11 H11 H 0 1 N N N -19.249 -12.939 -2.433 -2.158 4.547 -0.533 H11 7L6 39 7L6 H12 H12 H 0 1 N N N -20.891 -13.120 -1.730 -3.400 5.429 0.389 H12 7L6 40 7L6 H13 H13 H 0 1 N N N -19.714 -11.987 -0.983 -2.244 4.373 1.236 H13 7L6 41 7L6 H14 H14 H 0 1 N N N -20.805 -12.243 0.717 -1.183 2.895 0.241 H14 7L6 42 7L6 H15 H15 H 0 1 N N N -21.339 -10.891 2.293 0.665 2.528 0.282 H15 7L6 43 7L6 H16 H16 H 0 1 N N N -22.946 -10.564 4.401 2.678 0.468 0.765 H16 7L6 44 7L6 H17 H17 H 0 1 N N N -24.282 -9.848 1.755 2.897 3.503 0.515 H17 7L6 45 7L6 H18 H18 H 0 1 N N N -24.909 -10.929 3.045 2.784 2.580 2.034 H18 7L6 46 7L6 H19 H19 H 0 1 N N N -21.161 -9.060 3.812 2.575 0.501 -1.699 H19 7L6 47 7L6 H20 H20 H 0 1 N N N -21.921 -8.690 2.227 2.773 2.270 -1.698 H20 7L6 48 7L6 H21 H21 H 0 1 N N N -22.311 -6.849 3.814 4.783 0.245 -0.611 H21 7L6 49 7L6 H22 H22 H 0 1 N N N -23.047 -7.992 4.988 4.936 1.147 -2.137 H22 7L6 50 7L6 H24 H24 H 0 1 N N N -24.300 -5.557 3.579 6.948 1.355 0.074 H24 7L6 51 7L6 H25 H25 H 0 1 N N N -25.872 -6.372 3.279 6.929 2.211 -1.486 H25 7L6 52 7L6 H26 H26 H 0 1 N N N -25.040 -6.578 4.858 7.017 3.133 0.034 H26 7L6 53 7L6 H27 H27 H 0 1 N N N -26.001 -8.696 3.109 5.139 3.181 1.514 H27 7L6 54 7L6 H28 H28 H 0 1 N N N -25.048 -9.003 4.600 4.900 1.418 1.494 H28 7L6 55 7L6 H29 H29 H 0 1 N N N -23.133 -12.758 7.682 -1.287 -3.786 -1.286 H29 7L6 56 7L6 H30 H30 H 0 1 N N N -23.750 -12.235 6.078 -1.313 -4.009 0.481 H30 7L6 57 # 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 7L6 CAC OAU SING N N 1 7L6 OAU CAX SING N N 2 7L6 CAX CAW DOUB Y N 3 7L6 CAX CAF SING Y N 4 7L6 OAT CAB SING N N 5 7L6 OAT CAW SING N N 6 7L6 CAW CAE SING Y N 7 7L6 CAF C5 DOUB Y N 8 7L6 C5 C4 SING Y N 9 7L6 C5 C6 SING Y N 10 7L6 CAE C4 DOUB Y N 11 7L6 NAS C6 SING N N 12 7L6 NAS CBB SING N N 13 7L6 CAL CBB SING N N 14 7L6 CAL CAN SING N N 15 7L6 C4 N3 SING Y N 16 7L6 C6 N1 DOUB Y N 17 7L6 NBC CAN SING N N 18 7L6 NBC CAD SING N N 19 7L6 NBC CAO SING N N 20 7L6 CAM CBB SING N N 21 7L6 CAM CAO SING N N 22 7L6 N3 C2 DOUB Y N 23 7L6 N1 C2 SING Y N 24 7L6 C2 NAR SING N N 25 7L6 NAR C1 SING N N 26 7L6 NAR CAJ SING N N 27 7L6 C1 C8 SING N N 28 7L6 CAJ C3 SING N N 29 7L6 C3 O3 SING N N 30 7L6 C8 O3 SING N N 31 7L6 C8 H1 SING N N 32 7L6 C8 H2 SING N N 33 7L6 C3 H3 SING N N 34 7L6 C3 H4 SING N N 35 7L6 CAJ H5 SING N N 36 7L6 CAJ H6 SING N N 37 7L6 CAE H7 SING N N 38 7L6 CAB H8 SING N N 39 7L6 CAB H9 SING N N 40 7L6 CAB H10 SING N N 41 7L6 CAC H11 SING N N 42 7L6 CAC H12 SING N N 43 7L6 CAC H13 SING N N 44 7L6 CAF H14 SING N N 45 7L6 NAS H15 SING N N 46 7L6 CBB H16 SING N N 47 7L6 CAL H17 SING N N 48 7L6 CAL H18 SING N N 49 7L6 CAM H19 SING N N 50 7L6 CAM H20 SING N N 51 7L6 CAO H21 SING N N 52 7L6 CAO H22 SING N N 53 7L6 CAD H24 SING N N 54 7L6 CAD H25 SING N N 55 7L6 CAD H26 SING N N 56 7L6 CAN H27 SING N N 57 7L6 CAN H28 SING N N 58 7L6 C1 H29 SING N N 59 7L6 C1 H30 SING N N 60 # 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 7L6 SMILES ACDLabs 12.01 "c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(CC3)C)N4CCOCC4" 7L6 InChI InChI 1.03 "InChI=1S/C20H29N5O3/c1-24-6-4-14(5-7-24)21-19-15-12-17(26-2)18(27-3)13-16(15)22-20(23-19)25-8-10-28-11-9-25/h12-14H,4-11H2,1-3H3,(H,21,22,23)" 7L6 InChIKey InChI 1.03 MEVMMQQJOXBSAX-UHFFFAOYSA-N 7L6 SMILES_CANONICAL CACTVS 3.385 "COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N4CCOCC4" 7L6 SMILES CACTVS 3.385 "COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N4CCOCC4" 7L6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N4CCOCC4)OC)OC" 7L6 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N4CCOCC4)OC)OC" # 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 7L6 "SYSTEMATIC NAME" ACDLabs 12.01 "6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine" 7L6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6,7-dimethoxy-~{N}-(1-methylpiperidin-4-yl)-2-morpholin-4-yl-quinazolin-4-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 7L6 "Create component" 2016-11-08 RCSB 7L6 "Initial release" 2017-02-22 RCSB #