data_9HJ # _chem_comp.id 9HJ _chem_comp.name "6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H31 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-12 _chem_comp.pdbx_modified_date 2017-07-07 _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 373.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HJ _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 5VSD _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 9HJ C4 C1 C 0 1 Y N N -21.018 -14.974 3.073 -1.975 -0.135 0.166 C4 9HJ 1 9HJ C5 C2 C 0 1 Y N N -21.215 -13.762 2.424 -0.913 0.785 -0.009 C5 9HJ 2 9HJ C6 C3 C 0 1 Y N N -21.963 -12.765 3.038 0.408 0.279 -0.080 C6 9HJ 3 9HJ C7 C4 C 0 1 N N N -22.402 -17.089 8.726 -2.961 -5.596 -0.716 C7 9HJ 4 9HJ N1 N1 N 0 1 Y N N -22.505 -12.978 4.262 0.588 -1.030 0.021 N1 9HJ 5 9HJ N3 N2 N 0 1 Y N N -21.570 -15.157 4.298 -1.688 -1.444 0.257 N3 9HJ 6 9HJ C1 C5 C 0 1 N N N -23.423 -13.289 6.892 1.192 -3.712 0.206 C1 9HJ 7 9HJ C2 C6 C 0 1 Y N N -22.301 -14.168 4.879 -0.438 -1.860 0.185 C2 9HJ 8 9HJ CAB C7 C 0 1 N N N -18.775 -17.999 1.184 -5.842 1.179 0.371 CAB 9HJ 9 9HJ CAC C8 C 0 1 N N N -19.709 -13.277 -1.517 -1.621 4.798 -0.303 CAC 9HJ 10 9HJ CAD C9 C 0 1 N N N -24.371 -6.739 3.197 7.074 0.480 0.278 CAD 9HJ 11 9HJ CAE C10 C 0 1 Y N N -20.275 -15.980 2.456 -3.291 0.337 0.234 CAE 9HJ 12 9HJ CAF C11 C 0 1 Y N N -20.662 -13.530 1.160 -1.186 2.155 -0.107 CAF 9HJ 13 9HJ CAJ C12 C 0 1 N N N -22.489 -15.722 8.062 -1.804 -4.613 -0.905 CAJ 9HJ 14 9HJ CAK C13 C 0 1 N N N -22.959 -15.776 6.612 -1.293 -4.158 0.464 CAK 9HJ 15 9HJ CAL C14 C 0 1 N N N -22.297 -9.760 3.887 3.398 0.415 1.094 CAL 9HJ 16 9HJ CAM C15 C 0 1 N N N -24.262 -10.441 2.590 3.737 1.552 -1.101 CAM 9HJ 17 9HJ CAN C16 C 0 1 N N N -22.706 -8.297 3.812 4.839 -0.093 1.013 CAN 9HJ 18 9HJ CAO C17 C 0 1 N N N -24.696 -8.983 2.466 5.169 1.010 -1.119 CAO 9HJ 19 9HJ CAW C18 C 0 1 Y N N -19.709 -15.749 1.199 -3.533 1.690 0.135 CAW 9HJ 20 9HJ CAX C19 C 0 1 Y N N -19.915 -14.541 0.552 -2.476 2.595 -0.033 CAX 9HJ 21 9HJ CBB C20 C 0 1 N N N -22.750 -10.349 2.565 2.841 0.586 -0.321 CBB 9HJ 22 9HJ NAR N3 N 0 1 N N N -22.875 -14.402 6.128 -0.185 -3.217 0.283 NAR 9HJ 23 9HJ NAS N4 N 0 1 N N N -22.087 -11.627 2.311 1.482 1.129 -0.250 NAS 9HJ 24 9HJ NBC N5 N 0 1 N N N -24.153 -8.143 3.557 5.656 0.866 0.259 NBC 9HJ 25 9HJ OAT O1 O 0 1 N N N -18.957 -16.718 0.570 -4.809 2.151 0.200 OAT 9HJ 26 9HJ OAU O2 O 0 1 N N N -19.351 -14.363 -0.678 -2.740 3.926 -0.128 OAU 9HJ 27 9HJ H1 H1 H 0 1 N N N -22.058 -16.972 9.764 -2.614 -6.462 -0.151 H1 9HJ 28 9HJ H2 H2 H 0 1 N N N -23.394 -17.563 8.720 -3.768 -5.107 -0.170 H2 9HJ 29 9HJ H3 H3 H 0 1 N N N -21.691 -17.720 8.173 -3.325 -5.920 -1.690 H3 9HJ 30 9HJ H4 H4 H 0 1 N N N -23.830 -13.662 7.844 1.623 -3.744 1.207 H4 9HJ 31 9HJ H5 H5 H 0 1 N N N -22.627 -12.557 7.095 1.194 -4.714 -0.223 H5 9HJ 32 9HJ H6 H6 H 0 1 N N N -24.225 -12.807 6.314 1.783 -3.046 -0.423 H6 9HJ 33 9HJ H7 H7 H 0 1 N N N -18.151 -18.631 0.536 -5.826 0.480 -0.465 H7 9HJ 34 9HJ H8 H8 H 0 1 N N N -18.280 -17.872 2.158 -5.680 0.635 1.302 H8 9HJ 35 9HJ H9 H9 H 0 1 N N N -19.754 -18.478 1.330 -6.810 1.679 0.407 H9 9HJ 36 9HJ H10 H10 H 0 1 N N N -19.134 -13.331 -2.453 -0.943 4.693 0.544 H10 9HJ 37 9HJ H11 H11 H 0 1 N N N -20.784 -13.328 -1.744 -1.097 4.536 -1.223 H11 9HJ 38 9HJ H12 H12 H 0 1 N N N -19.487 -12.329 -1.005 -1.970 5.829 -0.364 H12 9HJ 39 9HJ H13 H13 H 0 1 N N N -23.976 -6.090 3.993 7.665 1.245 -0.224 H13 9HJ 40 9HJ H14 H14 H 0 1 N N N -23.852 -6.518 2.252 7.409 0.380 1.310 H14 9HJ 41 9HJ H15 H15 H 0 1 N N N -25.449 -6.555 3.075 7.198 -0.472 -0.238 H15 9HJ 42 9HJ H16 H16 H 0 1 N N N -20.138 -16.932 2.947 -4.111 -0.354 0.363 H16 9HJ 43 9HJ H17 H17 H 0 1 N N N -20.811 -12.583 0.662 -0.379 2.861 -0.240 H17 9HJ 44 9HJ H18 H18 H 0 1 N N N -21.491 -15.259 8.087 -0.997 -5.102 -1.450 H18 9HJ 45 9HJ H19 H19 H 0 1 N N N -23.195 -15.102 8.634 -2.151 -3.747 -1.469 H19 9HJ 46 9HJ H20 H20 H 0 1 N N N -23.995 -16.141 6.556 -2.100 -3.669 1.009 H20 9HJ 47 9HJ H21 H21 H 0 1 N N N -22.306 -16.434 6.020 -0.945 -5.024 1.028 H21 9HJ 48 9HJ H22 H22 H 0 1 N N N -22.798 -10.261 4.728 2.789 -0.304 1.641 H22 9HJ 49 9HJ H23 H23 H 0 1 N N N -21.207 -9.854 4.001 3.380 1.375 1.611 H23 9HJ 50 9HJ H24 H24 H 0 1 N N N -24.616 -10.880 3.534 3.724 2.530 -0.619 H24 9HJ 51 9HJ H25 H25 H 0 1 N N N -24.636 -11.038 1.745 3.370 1.645 -2.123 H25 9HJ 52 9HJ H26 H26 H 0 1 N N N -22.148 -7.813 2.997 5.244 -0.202 2.019 H26 9HJ 53 9HJ H27 H27 H 0 1 N N N -22.459 -7.809 4.766 4.856 -1.059 0.509 H27 9HJ 54 9HJ H28 H28 H 0 1 N N N -24.339 -8.588 1.504 5.183 0.039 -1.613 H28 9HJ 55 9HJ H29 H29 H 0 1 N N N -25.795 -8.937 2.497 5.813 1.703 -1.662 H29 9HJ 56 9HJ H30 H30 H 0 1 N N N -22.468 -9.645 1.768 2.822 -0.380 -0.825 H30 9HJ 57 9HJ H31 H31 H 0 1 N N N -22.511 -11.941 1.462 1.337 2.085 -0.323 H31 9HJ 58 # 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 9HJ CAC OAU SING N N 1 9HJ OAU CAX SING N N 2 9HJ CAX CAF DOUB Y N 3 9HJ CAX CAW SING Y N 4 9HJ OAT CAB SING N N 5 9HJ OAT CAW SING N N 6 9HJ CAF C5 SING Y N 7 9HJ CAW CAE DOUB Y N 8 9HJ NAS CBB SING N N 9 9HJ NAS C6 SING N N 10 9HJ C5 C6 SING Y N 11 9HJ C5 C4 DOUB Y N 12 9HJ CAE C4 SING Y N 13 9HJ CAO CAM SING N N 14 9HJ CAO NBC SING N N 15 9HJ CBB CAM SING N N 16 9HJ CBB CAL SING N N 17 9HJ C6 N1 DOUB Y N 18 9HJ C4 N3 SING Y N 19 9HJ CAD NBC SING N N 20 9HJ NBC CAN SING N N 21 9HJ CAN CAL SING N N 22 9HJ N1 C2 SING Y N 23 9HJ N3 C2 DOUB Y N 24 9HJ C2 NAR SING N N 25 9HJ NAR CAK SING N N 26 9HJ NAR C1 SING N N 27 9HJ CAK CAJ SING N N 28 9HJ CAJ C7 SING N N 29 9HJ C7 H1 SING N N 30 9HJ C7 H2 SING N N 31 9HJ C7 H3 SING N N 32 9HJ C1 H4 SING N N 33 9HJ C1 H5 SING N N 34 9HJ C1 H6 SING N N 35 9HJ CAB H7 SING N N 36 9HJ CAB H8 SING N N 37 9HJ CAB H9 SING N N 38 9HJ CAC H10 SING N N 39 9HJ CAC H11 SING N N 40 9HJ CAC H12 SING N N 41 9HJ CAD H13 SING N N 42 9HJ CAD H14 SING N N 43 9HJ CAD H15 SING N N 44 9HJ CAE H16 SING N N 45 9HJ CAF H17 SING N N 46 9HJ CAJ H18 SING N N 47 9HJ CAJ H19 SING N N 48 9HJ CAK H20 SING N N 49 9HJ CAK H21 SING N N 50 9HJ CAL H22 SING N N 51 9HJ CAL H23 SING N N 52 9HJ CAM H24 SING N N 53 9HJ CAM H25 SING N N 54 9HJ CAN H26 SING N N 55 9HJ CAN H27 SING N N 56 9HJ CAO H28 SING N N 57 9HJ CAO H29 SING N N 58 9HJ CBB H30 SING N N 59 9HJ NAS H31 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 9HJ SMILES ACDLabs 12.01 "c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC" 9HJ InChI InChI 1.03 "InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)" 9HJ InChIKey InChI 1.03 RCWUUMJJJVFQSV-UHFFFAOYSA-N 9HJ SMILES_CANONICAL CACTVS 3.385 "CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1" 9HJ SMILES CACTVS 3.385 "CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1" 9HJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC" 9HJ SMILES "OpenEye OEToolkits" 2.0.6 "CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)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 9HJ "SYSTEMATIC NAME" ACDLabs 12.01 "6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine" 9HJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6,7-dimethoxy-~{N}2-methyl-~{N}4-(1-methylpiperidin-4-yl)-~{N}2-propyl-quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9HJ "Create component" 2017-05-12 RCSB 9HJ "Initial release" 2017-07-12 RCSB #