data_QC0 # _chem_comp.id QC0 _chem_comp.name "N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-30 _chem_comp.pdbx_modified_date 2014-09-05 _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 443.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QC0 _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 4AA4 _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 QC0 C1 C1 C 0 1 N N N -1.605 4.727 28.774 8.701 2.146 -1.555 C1 QC0 1 QC0 N2 N2 N 0 1 N N N -1.504 3.993 27.469 7.604 1.379 -0.951 N2 QC0 2 QC0 C3 C3 C 0 1 N N N -1.815 2.548 27.668 7.212 1.951 0.345 C3 QC0 3 QC0 C4 C4 C 0 1 N N N -1.778 1.782 26.335 6.124 1.079 0.977 C4 QC0 4 QC0 N5 N5 N 0 1 N N N -2.696 2.425 25.366 4.972 1.003 0.068 N5 QC0 5 QC0 C6 C6 C 0 1 N N N -2.377 3.858 25.168 5.364 0.431 -1.228 C6 QC0 6 QC0 C7 C7 C 0 1 N N N -2.484 4.583 26.521 6.451 1.303 -1.859 C7 QC0 7 QC0 C8 C8 C 0 1 Y N N -2.810 1.654 24.192 3.928 0.273 0.643 C8 QC0 8 QC0 C9 C9 C 0 1 Y N N -2.752 0.242 24.308 4.080 -0.264 1.921 C9 QC0 9 QC0 C10 C10 C 0 1 Y N N -2.894 -0.577 23.211 3.074 -0.981 2.504 C10 QC0 10 QC0 C11 C11 C 0 1 Y N N -3.098 0.022 21.945 1.874 -1.183 1.818 C11 QC0 11 QC0 N12 N12 N 0 1 N N N -3.200 -0.729 20.805 0.853 -1.890 2.365 N12 QC0 12 QC0 C13 C13 C 0 1 N N N -3.415 -0.236 19.604 -0.262 -2.079 1.729 C13 QC0 13 QC0 N14 N14 N 0 1 N N N -3.537 1.124 19.410 -0.502 -1.594 0.480 N14 QC0 14 QC0 C15 C15 C 0 1 Y N N -3.855 1.679 18.154 -1.735 -1.844 -0.137 C15 QC0 15 QC0 C16 C16 C 0 1 Y N N -2.958 2.233 17.247 -2.789 -0.958 0.034 C16 QC0 16 QC0 C17 C17 C 0 1 Y N N -3.482 2.773 16.052 -4.008 -1.209 -0.579 C17 QC0 17 QC0 N18 N18 N 0 1 N N N -2.652 3.342 15.077 -5.074 -0.319 -0.409 N18 QC0 18 QC0 C19 C19 C 0 1 N N N -1.363 2.984 14.912 -4.834 1.001 -0.279 C19 QC0 19 QC0 O20 O20 O 0 1 N N N -0.753 2.159 15.578 -3.703 1.430 -0.404 O20 QC0 20 QC0 C21 C21 C 0 1 Y N N -0.720 3.659 13.799 -5.943 1.926 0.016 C21 QC0 21 QC0 C22 C22 C 0 1 Y N N 0.368 3.115 12.960 -5.863 3.383 0.189 C22 QC0 22 QC0 C23 C23 C 0 1 Y N N 0.531 4.110 12.058 -7.116 3.794 0.441 C23 QC0 23 QC0 O24 O24 O 0 1 Y N N -0.327 5.151 12.307 -7.936 2.732 0.436 O24 QC0 24 QC0 C25 C25 C 0 1 Y N N -1.088 4.894 13.338 -7.260 1.608 0.179 C25 QC0 25 QC0 C26 C26 C 0 1 Y N N -4.852 2.734 15.745 -4.170 -2.346 -1.361 C26 QC0 26 QC0 C27 C27 C 0 1 Y N N -5.720 2.135 16.644 -3.118 -3.225 -1.529 C27 QC0 27 QC0 C28 C28 C 0 1 Y N N -5.222 1.630 17.851 -1.901 -2.975 -0.925 C28 QC0 28 QC0 C29 C29 C 0 1 N N N -6.275 1.014 18.778 -0.754 -3.934 -1.117 C29 QC0 29 QC0 C30 C30 C 0 1 N N N -3.408 2.002 20.463 0.440 -0.872 -0.171 C30 QC0 30 QC0 C32 C32 C 0 1 Y N N -3.182 1.445 21.828 1.715 -0.641 0.523 C32 QC0 31 QC0 C31 C31 C 0 1 Y N N -3.037 2.251 22.943 2.747 0.093 -0.057 C31 QC0 32 QC0 O31 O31 O 0 1 N N N -3.478 3.207 20.263 0.239 -0.431 -1.288 O31 QC0 33 QC0 H11C H11C H 0 0 N N N -1.374 5.791 28.616 9.565 2.130 -0.890 H11C QC0 34 QC0 H12C H12C H 0 0 N N N -2.626 4.629 29.172 8.971 1.701 -2.512 H12C QC0 35 QC0 H13C H13C H 0 0 N N N -0.889 4.299 29.492 8.381 3.177 -1.710 H13C QC0 36 QC0 H31C H31C H 0 0 N N N -1.073 2.112 28.353 8.079 1.985 1.005 H31C QC0 37 QC0 H32C H32C H 0 0 N N N -2.819 2.454 28.108 6.828 2.960 0.196 H32C QC0 38 QC0 H71C H71C H 0 0 N N N -3.501 4.465 26.922 6.059 2.305 -2.034 H71C QC0 39 QC0 H72C H72C H 0 0 N N N -2.266 5.652 26.384 6.764 0.864 -2.807 H72C QC0 40 QC0 H41C H41C H 0 0 N N N -0.754 1.795 25.933 6.517 0.078 1.151 H41C QC0 41 QC0 H42C H42C H 0 0 N N N -2.093 0.741 26.502 5.812 1.518 1.924 H42C QC0 42 QC0 H61C H61C H 0 0 N N N -1.354 3.958 24.775 5.747 -0.578 -1.078 H61C QC0 43 QC0 H62C H62C H 0 0 N N N -3.089 4.300 24.455 4.497 0.397 -1.887 H62C QC0 44 QC0 H9 H9 H 0 1 N N N -2.593 -0.201 25.280 5.005 -0.112 2.457 H9 QC0 45 QC0 H10 H10 H 0 1 N N N -2.851 -1.651 23.314 3.206 -1.391 3.494 H10 QC0 46 QC0 H13 H13 H 0 1 N N N -3.497 -0.905 18.760 -1.039 -2.649 2.216 H13 QC0 47 QC0 H16 H16 H 0 1 N N N -1.897 2.250 17.450 -2.661 -0.075 0.643 H16 QC0 48 QC0 H18 H18 H 0 1 N N N -3.033 4.045 14.477 -5.984 -0.651 -0.386 H18 QC0 49 QC0 H26 H26 H 0 1 N N N -5.222 3.163 14.825 -5.119 -2.542 -1.838 H26 QC0 50 QC0 H22 H22 H 0 1 N N N 0.893 2.175 13.044 -4.977 3.998 0.127 H22 QC0 51 QC0 H25 H25 H 0 1 N N N -1.858 5.532 13.747 -7.684 0.617 0.114 H25 QC0 52 QC0 H23 H23 H 0 1 N N N 1.244 4.088 11.247 -7.415 4.816 0.619 H23 QC0 53 QC0 H27 H27 H 0 1 N N N -6.773 2.058 16.415 -3.246 -4.108 -2.138 H27 QC0 54 QC0 H291 H291 H 0 0 N N N -6.669 1.789 19.452 -0.783 -4.695 -0.337 H291 QC0 55 QC0 H292 H292 H 0 0 N N N -7.097 0.600 18.175 -0.838 -4.410 -2.093 H292 QC0 56 QC0 H293 H293 H 0 0 N N N -5.815 0.211 19.372 0.189 -3.389 -1.058 H293 QC0 57 QC0 H31 H31 H 0 1 N N N -3.098 3.326 22.853 2.629 0.513 -1.045 H31 QC0 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 QC0 C1 N2 SING N N 1 QC0 N2 C3 SING N N 2 QC0 N2 C7 SING N N 3 QC0 C3 C4 SING N N 4 QC0 C4 N5 SING N N 5 QC0 N5 C6 SING N N 6 QC0 N5 C8 SING N N 7 QC0 C6 C7 SING N N 8 QC0 C8 C9 SING Y N 9 QC0 C8 C31 DOUB Y N 10 QC0 C9 C10 DOUB Y N 11 QC0 C10 C11 SING Y N 12 QC0 C11 N12 SING N N 13 QC0 C11 C32 DOUB Y N 14 QC0 N12 C13 DOUB N N 15 QC0 C13 N14 SING N N 16 QC0 N14 C15 SING N N 17 QC0 N14 C30 SING N N 18 QC0 C15 C16 SING Y N 19 QC0 C15 C28 DOUB Y N 20 QC0 C16 C17 DOUB Y N 21 QC0 C17 N18 SING N N 22 QC0 C17 C26 SING Y N 23 QC0 N18 C19 SING N N 24 QC0 C19 O20 DOUB N N 25 QC0 C19 C21 SING N N 26 QC0 C21 C22 SING Y N 27 QC0 C21 C25 DOUB Y N 28 QC0 C22 C23 DOUB Y N 29 QC0 C23 O24 SING Y N 30 QC0 O24 C25 SING Y N 31 QC0 C26 C27 DOUB Y N 32 QC0 C27 C28 SING Y N 33 QC0 C28 C29 SING N N 34 QC0 C30 O31 DOUB N N 35 QC0 C30 C32 SING N N 36 QC0 C31 C32 SING Y N 37 QC0 C1 H11C SING N N 38 QC0 C1 H12C SING N N 39 QC0 C1 H13C SING N N 40 QC0 C3 H31C SING N N 41 QC0 C3 H32C SING N N 42 QC0 C7 H71C SING N N 43 QC0 C7 H72C SING N N 44 QC0 C4 H41C SING N N 45 QC0 C4 H42C SING N N 46 QC0 C6 H61C SING N N 47 QC0 C6 H62C SING N N 48 QC0 C9 H9 SING N N 49 QC0 C31 H31 SING N N 50 QC0 C10 H10 SING N N 51 QC0 C13 H13 SING N N 52 QC0 C16 H16 SING N N 53 QC0 N18 H18 SING N N 54 QC0 C26 H26 SING N N 55 QC0 C22 H22 SING N N 56 QC0 C25 H25 SING N N 57 QC0 C23 H23 SING N N 58 QC0 C27 H27 SING N N 59 QC0 C29 H291 SING N N 60 QC0 C29 H292 SING N N 61 QC0 C29 H293 SING N N 62 # 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 QC0 SMILES ACDLabs 12.01 "O=C(Nc4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)c5ccoc5" QC0 InChI InChI 1.03 "InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)" QC0 InChIKey InChI 1.03 NJOPZZLYRDEEQE-UHFFFAOYSA-N QC0 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C" QC0 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C" QC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccoc5" QC0 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccoc5" # 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 QC0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]phenyl}furan-3-carboxamide" QC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]furan-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QC0 "Create component" 2011-11-30 EBI QC0 "Modify descriptor" 2014-09-05 RCSB #