data_WP7 # _chem_comp.id WP7 _chem_comp.name "(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 462.971 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WP7 _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 2WPC _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 WP7 CAD CAD C 0 1 Y N N -6.510 2.239 -25.902 3.645 -1.785 2.066 CAD WP7 1 WP7 CAA CAA C 0 1 Y N N -5.377 1.881 -26.631 4.529 -2.775 2.453 CAA WP7 2 WP7 CAB CAB C 0 1 Y N N -4.110 2.393 -26.260 5.181 -3.531 1.497 CAB WP7 3 WP7 CAC CAC C 0 1 Y N N -4.004 3.277 -25.179 4.949 -3.298 0.154 CAC WP7 4 WP7 CAF CAF C 0 1 Y N N -5.157 3.650 -24.446 4.064 -2.308 -0.232 CAF WP7 5 WP7 CAE CAE C 0 1 Y N N -6.410 3.128 -24.813 3.414 -1.551 0.724 CAE WP7 6 WP7 CAN CAN C 0 1 N N S -7.654 3.466 -23.951 2.450 -0.472 0.302 CAN WP7 7 WP7 CAM CAM C 0 1 Y N N -8.757 4.293 -24.643 3.213 0.768 -0.097 CAM WP7 8 WP7 CAL CAL C 0 1 Y N N -8.470 5.594 -24.931 3.579 1.704 0.844 CAL WP7 9 WP7 CAK CAK C 0 1 Y N N -9.449 6.398 -25.489 4.281 2.834 0.458 CAK WP7 10 WP7 CLA CLA CL 0 0 N N N -8.893 7.949 -25.872 4.743 4.013 1.646 CLA WP7 11 WP7 CAX CAX C 0 1 Y N N -10.735 5.956 -25.809 4.615 3.027 -0.872 CAX WP7 12 WP7 CAY CAY C 0 1 Y N N -11.024 4.650 -25.455 4.251 2.095 -1.822 CAY WP7 13 WP7 CAZ CAZ C 0 1 Y N N -10.029 3.805 -24.922 3.544 0.955 -1.441 CAZ WP7 14 WP7 NBA NBA N 0 1 N N N -10.364 2.512 -24.506 3.172 0.023 -2.374 NBA WP7 15 WP7 CBB CBB C 0 1 N N N -9.543 1.729 -23.664 2.276 -0.879 -2.102 CBB WP7 16 WP7 CBC CBC C 0 1 N N N -10.155 0.415 -23.055 1.891 -1.889 -3.152 CBC WP7 17 WP7 NAO NAO N 0 1 N N N -8.196 2.184 -23.391 1.680 -0.920 -0.869 NAO WP7 18 WP7 CAP CAP C 0 1 N N N -7.261 1.379 -22.541 0.304 -1.401 -0.720 CAP WP7 19 WP7 CAQ CAQ C 0 1 N N N -7.538 1.709 -21.058 -0.665 -0.225 -0.860 CAQ WP7 20 WP7 NAR NAR N 0 1 N N N -6.925 0.743 -20.152 -2.045 -0.706 -0.710 NAR WP7 21 WP7 CAG CAG C 0 1 N N N -5.454 0.503 -20.293 -3.010 0.340 -1.071 CAG WP7 22 WP7 CAH CAH C 0 1 N N N -4.884 -0.332 -19.083 -4.423 -0.252 -1.077 CAH WP7 23 WP7 CBD CBD C 0 1 N N N -7.709 -0.486 -20.004 -2.283 -1.205 0.651 CBD WP7 24 WP7 CBE CBE C 0 1 N N N -7.257 -1.202 -18.709 -3.667 -1.861 0.716 CBE WP7 25 WP7 NAS NAS N 0 1 N N N -5.803 -1.493 -18.803 -4.664 -0.899 0.222 NAS WP7 26 WP7 CAT CAT C 0 1 N N N -5.331 -2.768 -18.771 -5.768 -0.617 0.941 CAT WP7 27 WP7 OAI OAI O 0 1 N N N -4.106 -2.909 -18.887 -5.986 -1.212 1.980 OAI WP7 28 WP7 CAU CAU C 0 1 Y N N -6.243 -4.026 -18.511 -6.708 0.406 0.470 CAU WP7 29 WP7 CBF CBF C 0 1 Y N N -7.462 -4.246 -19.007 -7.788 0.880 1.158 CBF WP7 30 WP7 CBG CBG C 0 1 Y N N -7.902 -5.421 -18.537 -8.399 1.840 0.337 CBG WP7 31 WP7 CAW CAW C 0 1 Y N N -6.973 -5.956 -17.739 -7.675 1.909 -0.802 CAW WP7 32 WP7 OAV OAV O 0 1 Y N N -5.915 -5.085 -17.705 -6.654 1.047 -0.716 OAV WP7 33 WP7 HAD HAD H 0 1 N N N -7.473 1.832 -26.174 3.133 -1.196 2.813 HAD WP7 34 WP7 HAA HAA H 0 1 N N N -5.465 1.215 -27.477 4.711 -2.957 3.502 HAA WP7 35 WP7 HAB HAB H 0 1 N N N -3.227 2.102 -26.810 5.872 -4.304 1.799 HAB WP7 36 WP7 HAC HAC H 0 1 N N N -3.039 3.676 -24.903 5.458 -3.888 -0.592 HAC WP7 37 WP7 HAF HAF H 0 1 N N N -5.074 4.330 -23.611 3.883 -2.126 -1.281 HAF WP7 38 WP7 HAN HAN H 0 1 N N N -7.308 4.142 -23.155 1.772 -0.240 1.124 HAN WP7 39 WP7 HAL HAL H 0 1 N N N -7.488 5.994 -24.726 3.320 1.556 1.882 HAL WP7 40 WP7 HAX HAX H 0 1 N N N -11.456 6.592 -26.300 5.163 3.910 -1.166 HAX WP7 41 WP7 HAY HAY H 0 1 N N N -12.027 4.272 -25.589 4.514 2.248 -2.859 HAY WP7 42 WP7 HBC1 HBC1 H 0 0 N N N -10.298 -0.328 -23.854 2.463 -1.705 -4.061 HBC1 WP7 43 WP7 HBC2 HBC2 H 0 0 N N N -9.470 0.010 -22.296 2.104 -2.894 -2.786 HBC2 WP7 44 WP7 HBC3 HBC3 H 0 0 N N N -11.125 0.644 -22.590 0.826 -1.800 -3.369 HBC3 WP7 45 WP7 HAP1 HAP1 H 0 0 N N N -7.425 0.306 -22.721 0.092 -2.140 -1.491 HAP1 WP7 46 WP7 HAP2 HAP2 H 0 0 N N N -6.219 1.624 -22.792 0.183 -1.856 0.263 HAP2 WP7 47 WP7 HAQ1 HAQ1 H 0 0 N N N -7.126 2.705 -20.838 -0.452 0.515 -0.088 HAQ1 WP7 48 WP7 HAQ2 HAQ2 H 0 0 N N N -8.626 1.676 -20.902 -0.544 0.231 -1.843 HAQ2 WP7 49 WP7 HAG1 HAG1 H 0 0 N N N -5.274 -0.055 -21.224 -2.958 1.150 -0.343 HAG1 WP7 50 WP7 HAG2 HAG2 H 0 0 N N N -4.945 1.478 -20.310 -2.773 0.727 -2.063 HAG2 WP7 51 WP7 HBD1 HBD1 H 0 0 N N N -8.779 -0.240 -19.940 -1.520 -1.939 0.909 HBD1 WP7 52 WP7 HBD2 HBD2 H 0 0 N N N -7.550 -1.142 -20.873 -2.242 -0.374 1.355 HBD2 WP7 53 WP7 HAH1 HAH1 H 0 0 N N N -3.882 -0.709 -19.336 -5.153 0.542 -1.231 HAH1 WP7 54 WP7 HAH2 HAH2 H 0 0 N N N -4.818 0.309 -18.192 -4.507 -0.990 -1.875 HAH2 WP7 55 WP7 HBE1 HBE1 H 0 0 N N N -7.450 -0.554 -17.841 -3.678 -2.754 0.090 HBE1 WP7 56 WP7 HBE2 HBE2 H 0 0 N N N -7.818 -2.140 -18.587 -3.897 -2.130 1.747 HBE2 WP7 57 WP7 HBF HBF H 0 1 N N N -8.002 -3.589 -19.673 -8.110 0.576 2.143 HBF WP7 58 WP7 HBG HBG H 0 1 N N N -8.859 -5.866 -18.767 -9.283 2.416 0.571 HBG WP7 59 WP7 HAW HAW H 0 1 N N N -7.043 -6.899 -17.218 -7.883 2.555 -1.642 HAW WP7 60 # 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 WP7 CAD CAA SING Y N 1 WP7 CAD CAE DOUB Y N 2 WP7 CAA CAB DOUB Y N 3 WP7 CAB CAC SING Y N 4 WP7 CAC CAF DOUB Y N 5 WP7 CAF CAE SING Y N 6 WP7 CAE CAN SING N N 7 WP7 CAN CAM SING N N 8 WP7 CAN NAO SING N N 9 WP7 CAM CAL SING Y N 10 WP7 CAM CAZ DOUB Y N 11 WP7 CAL CAK DOUB Y N 12 WP7 CAK CLA SING N N 13 WP7 CAK CAX SING Y N 14 WP7 CAX CAY DOUB Y N 15 WP7 CAY CAZ SING Y N 16 WP7 CAZ NBA SING N N 17 WP7 NBA CBB DOUB N N 18 WP7 CBB CBC SING N N 19 WP7 CBB NAO SING N N 20 WP7 NAO CAP SING N N 21 WP7 CAP CAQ SING N N 22 WP7 CAQ NAR SING N N 23 WP7 NAR CAG SING N N 24 WP7 NAR CBD SING N N 25 WP7 CAG CAH SING N N 26 WP7 CAH NAS SING N N 27 WP7 CBD CBE SING N N 28 WP7 CBE NAS SING N N 29 WP7 NAS CAT SING N N 30 WP7 CAT OAI DOUB N N 31 WP7 CAT CAU SING N N 32 WP7 CAU CBF DOUB Y N 33 WP7 CAU OAV SING Y N 34 WP7 CBF CBG SING Y N 35 WP7 CBG CAW DOUB Y N 36 WP7 CAW OAV SING Y N 37 WP7 CAD HAD SING N N 38 WP7 CAA HAA SING N N 39 WP7 CAB HAB SING N N 40 WP7 CAC HAC SING N N 41 WP7 CAF HAF SING N N 42 WP7 CAN HAN SING N N 43 WP7 CAL HAL SING N N 44 WP7 CAX HAX SING N N 45 WP7 CAY HAY SING N N 46 WP7 CBC HBC1 SING N N 47 WP7 CBC HBC2 SING N N 48 WP7 CBC HBC3 SING N N 49 WP7 CAP HAP1 SING N N 50 WP7 CAP HAP2 SING N N 51 WP7 CAQ HAQ1 SING N N 52 WP7 CAQ HAQ2 SING N N 53 WP7 CAG HAG1 SING N N 54 WP7 CAG HAG2 SING N N 55 WP7 CBD HBD1 SING N N 56 WP7 CBD HBD2 SING N N 57 WP7 CAH HAH1 SING N N 58 WP7 CAH HAH2 SING N N 59 WP7 CBE HBE1 SING N N 60 WP7 CBE HBE2 SING N N 61 WP7 CBF HBF SING N N 62 WP7 CBG HBG SING N N 63 WP7 CAW HAW SING N N 64 # 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 WP7 SMILES ACDLabs 10.04 "O=C(N4CCN(CCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)CC4)c5occc5" WP7 SMILES_CANONICAL CACTVS 3.352 "CC1=Nc2ccc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5" WP7 SMILES CACTVS 3.352 "CC1=Nc2ccc(Cl)cc2[CH](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5" WP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1=Nc2ccc(cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl" WP7 SMILES "OpenEye OEToolkits" 1.6.1 "CC1=Nc2ccc(cc2C(N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl" WP7 InChI InChI 1.03 "InChI=1S/C26H27ClN4O2/c1-19-28-23-10-9-21(27)18-22(23)25(20-6-3-2-4-7-20)31(19)16-13-29-11-14-30(15-12-29)26(32)24-8-5-17-33-24/h2-10,17-18,25H,11-16H2,1H3/t25-/m0/s1" WP7 InChIKey InChI 1.03 LZBVDXKZVXPKHV-VWLOTQADSA-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 WP7 "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-6-chloro-3-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-2-methyl-4-phenyl-3,4-dihydroquinazoline" WP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-[2-[(4S)-6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl]ethyl]piperazin-1-yl]-(furan-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WP7 "Create component" 2009-08-05 EBI WP7 "Modify aromatic_flag" 2011-06-04 RCSB WP7 "Modify descriptor" 2011-06-04 RCSB #