data_8H0 # _chem_comp.id 8H0 _chem_comp.name "N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-06 _chem_comp.pdbx_modified_date 2017-07-28 _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 402.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8H0 _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 5XY1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8H0 C11 C1 C 0 1 Y N N -18.086 10.126 -17.832 3.759 1.182 0.346 C11 8H0 1 8H0 C12 C2 C 0 1 Y N N -18.184 9.204 -16.763 4.224 0.176 -0.481 C12 8H0 2 8H0 C13 C3 C 0 1 Y N N -19.028 9.472 -15.656 5.587 -0.103 -0.528 C13 8H0 3 8H0 C14 C4 C 0 1 Y N N -19.778 10.655 -15.612 6.476 0.645 0.269 C14 8H0 4 8H0 C15 C5 C 0 1 Y N N -19.686 11.599 -16.689 5.984 1.659 1.098 C15 8H0 5 8H0 C16 C6 C 0 1 Y N N -18.851 11.333 -17.781 4.646 1.919 1.133 C16 8H0 6 8H0 N18 N1 N 0 1 Y N N -20.183 9.443 -13.740 7.690 -0.841 -0.874 N18 8H0 7 8H0 C21 C7 C 0 1 Y N N -17.243 12.519 -21.523 -0.733 -0.206 0.046 C21 8H0 8 8H0 C22 C8 C 0 1 Y N N -17.976 13.744 -21.900 -2.109 0.082 -0.023 C22 8H0 9 8H0 C27 C9 C 0 1 N N N -20.243 15.105 -17.739 -6.022 1.871 -1.279 C27 8H0 10 8H0 C30 C10 C 0 1 N N N -18.444 16.042 -19.809 -4.258 2.914 0.769 C30 8H0 11 8H0 C01 C11 C 0 1 N N N -14.201 16.268 -26.134 -5.073 -4.961 0.837 C01 8H0 12 8H0 C02 C12 C 0 1 N N N -14.568 15.283 -25.015 -4.040 -3.843 0.992 C02 8H0 13 8H0 C03 C13 C 0 1 N N N -16.022 14.833 -25.087 -3.594 -3.365 -0.391 C03 8H0 14 8H0 C04 C14 C 0 1 Y N N -16.452 14.032 -23.843 -2.577 -2.264 -0.238 C04 8H0 15 8H0 C05 C15 C 0 1 Y N N -15.731 12.854 -23.471 -1.253 -2.579 -0.168 C05 8H0 16 8H0 C06 C16 C 0 1 Y N N -16.137 12.103 -22.306 -0.304 -1.556 -0.025 C06 8H0 17 8H0 C07 C17 C 0 1 Y N N -15.414 10.895 -21.908 1.076 -1.823 0.052 C07 8H0 18 8H0 N08 N2 N 0 1 Y N N -15.835 10.218 -20.799 1.905 -0.810 0.185 N08 8H0 19 8H0 C09 C18 C 0 1 Y N N -16.873 10.618 -20.063 1.466 0.446 0.249 C09 8H0 20 8H0 N10 N3 N 0 1 N N N -17.211 9.775 -18.899 2.391 1.467 0.390 N10 8H0 21 8H0 C17 C19 C 0 1 Y N N -20.506 10.600 -14.365 7.810 0.119 -0.003 C17 8H0 22 8H0 N19 N4 N 0 1 Y N N -19.310 8.779 -14.503 6.346 -1.009 -1.222 N19 8H0 23 8H0 N20 N5 N 0 1 Y N N -17.564 11.732 -20.416 0.186 0.756 0.182 N20 8H0 24 8H0 C23 C20 C 0 1 Y N N -17.578 14.463 -23.053 -3.005 -0.941 -0.163 C23 8H0 25 8H0 O24 O1 O 0 1 N N N -19.149 14.240 -21.183 -2.544 1.367 0.048 O24 8H0 26 8H0 C25 C21 C 0 1 N N N -18.960 14.668 -19.828 -3.957 1.573 0.094 C25 8H0 27 8H0 C26 C22 C 0 1 N N N -20.274 14.572 -19.167 -4.518 1.590 -1.331 C26 8H0 28 8H0 N28 N6 N 0 1 N N N -19.642 16.462 -17.651 -6.257 3.165 -0.625 N28 8H0 29 8H0 C29 C23 C 0 1 N N N -18.374 16.585 -18.371 -5.769 3.157 0.760 C29 8H0 30 8H0 H1 H1 H 0 1 N N N -17.611 8.289 -16.791 3.533 -0.391 -1.087 H1 8H0 31 8H0 H2 H2 H 0 1 N N N -20.260 12.513 -16.657 6.662 2.234 1.711 H2 8H0 32 8H0 H3 H3 H 0 1 N N N -18.784 12.045 -18.591 4.269 2.702 1.774 H3 8H0 33 8H0 H5 H5 H 0 1 N N N -21.273 15.150 -17.357 -6.421 1.898 -2.292 H5 8H0 34 8H0 H6 H6 H 0 1 N N N -19.651 14.416 -17.118 -6.519 1.083 -0.713 H6 8H0 35 8H0 H7 H7 H 0 1 N N N -17.435 16.053 -20.247 -3.899 2.892 1.798 H7 8H0 36 8H0 H8 H8 H 0 1 N N N -19.110 16.684 -20.404 -3.758 3.716 0.226 H8 8H0 37 8H0 H9 H9 H 0 1 N N N -13.145 16.559 -26.035 -4.629 -5.793 0.290 H9 8H0 38 8H0 H10 H10 H 0 1 N N N -14.359 15.788 -27.111 -5.391 -5.302 1.822 H10 8H0 39 8H0 H11 H11 H 0 1 N N N -14.837 17.163 -26.058 -5.936 -4.585 0.287 H11 8H0 40 8H0 H12 H12 H 0 1 N N N -13.920 14.398 -25.098 -4.485 -3.012 1.539 H12 8H0 41 8H0 H13 H13 H 0 1 N N N -14.398 15.772 -24.045 -3.178 -4.220 1.542 H13 8H0 42 8H0 H14 H14 H 0 1 N N N -16.663 15.723 -25.173 -3.150 -4.197 -0.937 H14 8H0 43 8H0 H15 H15 H 0 1 N N N -16.152 14.200 -25.977 -4.457 -2.989 -0.941 H15 8H0 44 8H0 H16 H16 H 0 1 N N N -14.886 12.527 -24.059 -0.937 -3.610 -0.221 H16 8H0 45 8H0 H17 H17 H 0 1 N N N -14.566 10.546 -22.479 1.445 -2.837 0.003 H17 8H0 46 8H0 H19 H19 H 0 1 N N N -16.785 8.871 -18.856 2.090 2.380 0.519 H19 8H0 47 8H0 H20 H20 H 0 1 N N N -21.189 11.351 -13.996 8.733 0.464 0.440 H20 8H0 48 8H0 H22 H22 H 0 1 N N N -18.126 15.347 -23.345 -4.060 -0.719 -0.221 H22 8H0 49 8H0 H23 H23 H 0 1 N N N -18.247 14.002 -19.320 -4.424 0.767 0.660 H23 8H0 50 8H0 H24 H24 H 0 1 N N N -21.005 15.155 -19.746 -4.345 0.623 -1.802 H24 8H0 51 8H0 H25 H25 H 0 1 N N N -20.582 13.516 -19.144 -4.022 2.371 -1.908 H25 8H0 52 8H0 H26 H26 H 0 1 N N N -19.481 16.675 -16.687 -7.233 3.417 -0.663 H26 8H0 53 8H0 H28 H28 H 0 1 N N N -17.603 16.024 -17.822 -6.267 2.362 1.316 H28 8H0 54 8H0 H29 H29 H 0 1 N N N -18.095 17.648 -18.411 -5.985 4.117 1.227 H29 8H0 55 8H0 H4 H4 H 0 1 N N N -18.913 7.892 -14.266 6.005 -1.662 -1.853 H4 8H0 56 # 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 8H0 C01 C02 SING N N 1 8H0 C03 C02 SING N N 2 8H0 C03 C04 SING N N 3 8H0 C04 C05 DOUB Y N 4 8H0 C04 C23 SING Y N 5 8H0 C05 C06 SING Y N 6 8H0 C23 C22 DOUB Y N 7 8H0 C06 C07 DOUB Y N 8 8H0 C06 C21 SING Y N 9 8H0 C07 N08 SING Y N 10 8H0 C22 C21 SING Y N 11 8H0 C22 O24 SING N N 12 8H0 C21 N20 DOUB Y N 13 8H0 O24 C25 SING N N 14 8H0 N08 C09 DOUB Y N 15 8H0 N20 C09 SING Y N 16 8H0 C09 N10 SING N N 17 8H0 C25 C30 SING N N 18 8H0 C25 C26 SING N N 19 8H0 C30 C29 SING N N 20 8H0 C26 C27 SING N N 21 8H0 N10 C11 SING N N 22 8H0 C29 N28 SING N N 23 8H0 C11 C16 DOUB Y N 24 8H0 C11 C12 SING Y N 25 8H0 C16 C15 SING Y N 26 8H0 C27 N28 SING N N 27 8H0 C12 C13 DOUB Y N 28 8H0 C15 C14 DOUB Y N 29 8H0 C13 C14 SING Y N 30 8H0 C13 N19 SING Y N 31 8H0 C14 C17 SING Y N 32 8H0 N19 N18 SING Y N 33 8H0 C17 N18 DOUB Y N 34 8H0 C12 H1 SING N N 35 8H0 C15 H2 SING N N 36 8H0 C16 H3 SING N N 37 8H0 C27 H5 SING N N 38 8H0 C27 H6 SING N N 39 8H0 C30 H7 SING N N 40 8H0 C30 H8 SING N N 41 8H0 C01 H9 SING N N 42 8H0 C01 H10 SING N N 43 8H0 C01 H11 SING N N 44 8H0 C02 H12 SING N N 45 8H0 C02 H13 SING N N 46 8H0 C03 H14 SING N N 47 8H0 C03 H15 SING N N 48 8H0 C05 H16 SING N N 49 8H0 C07 H17 SING N N 50 8H0 N10 H19 SING N N 51 8H0 C17 H20 SING N N 52 8H0 C23 H22 SING N N 53 8H0 C25 H23 SING N N 54 8H0 C26 H24 SING N N 55 8H0 C26 H25 SING N N 56 8H0 N28 H26 SING N N 57 8H0 C29 H28 SING N N 58 8H0 C29 H29 SING N N 59 8H0 N19 H4 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 8H0 InChI InChI 1.03 "InChI=1S/C23H26N6O/c1-2-3-15-10-17-13-25-23(27-18-5-4-16-14-26-29-20(16)12-18)28-22(17)21(11-15)30-19-6-8-24-9-7-19/h4-5,10-14,19,24H,2-3,6-9H2,1H3,(H,26,29)(H,25,27,28)" 8H0 InChIKey InChI 1.03 FBHTUGHTOZWUFL-UHFFFAOYSA-N 8H0 SMILES_CANONICAL CACTVS 3.385 "CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1" 8H0 SMILES CACTVS 3.385 "CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1" 8H0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1cc2cnc(nc2c(c1)OC3CCNCC3)Nc4ccc5cn[nH]c5c4" 8H0 SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1cc2cnc(nc2c(c1)OC3CCNCC3)Nc4ccc5cn[nH]c5c4" # 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 8H0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1~{H}-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-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 8H0 "Create component" 2017-07-06 PDBJ 8H0 "Initial release" 2017-08-02 RCSB #