data_447 # _chem_comp.id 447 _chem_comp.name "N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C29 H31 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 513.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 447 _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 2VRX _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 447 CAT CAT C 0 1 N N N 16.948 -4.825 2.436 16.948 -4.825 2.436 CAT 447 1 447 CAQ CAQ C 0 1 N N N 17.382 -6.253 2.043 17.382 -6.253 2.043 CAQ 447 2 447 OBA OBA O 0 1 N N N 16.596 -7.247 2.791 16.596 -7.247 2.791 OBA 447 3 447 CAR CAR C 0 1 N N N 15.147 -7.123 2.583 15.147 -7.123 2.583 CAR 447 4 447 CAU CAU C 0 1 N N N 14.697 -5.662 2.790 14.697 -5.662 2.790 CAU 447 5 447 NBL NBL N 0 1 N N N 15.808 -4.883 3.380 15.808 -4.883 3.380 NBL 447 6 447 CAS CAS C 0 1 N N N 15.382 -3.572 3.927 15.382 -3.572 3.927 CAS 447 7 447 CAO CAO C 0 1 N N N 15.079 -2.442 2.932 15.079 -2.442 2.932 CAO 447 8 447 CAP CAP C 0 1 N N N 14.445 -1.265 3.696 14.445 -1.265 3.696 CAP 447 9 447 OBB OBB O 0 1 N N N 13.006 -1.345 3.583 13.006 -1.345 3.583 OBB 447 10 447 CBH CBH C 0 1 Y N N 12.238 -0.283 3.994 12.238 -0.283 3.994 CBH 447 11 447 CAM CAM C 0 1 Y N N 12.731 0.792 4.743 12.731 0.792 4.743 CAM 447 12 447 CBG CBG C 0 1 Y N N 10.878 -0.302 3.626 10.878 -0.302 3.626 CBG 447 13 447 OAZ OAZ O 0 1 N N N 10.389 -1.370 2.909 10.389 -1.370 2.909 OAZ 447 14 447 CAA CAA C 0 1 N N N 10.984 -1.614 1.632 10.984 -1.614 1.632 CAA 447 15 447 CAN CAN C 0 1 Y N N 10.024 0.731 4.011 10.024 0.731 4.011 CAN 447 16 447 C5 C5 C 0 1 Y N N 10.513 1.809 4.756 10.513 1.809 4.756 C5 447 17 447 C4 C4 C 0 1 Y N N 11.871 1.832 5.118 11.871 1.832 5.118 C4 447 18 447 N3 N3 N 0 1 Y N N 12.359 2.857 5.835 12.359 2.857 5.835 N3 447 19 447 C2 C2 C 0 1 Y N N 11.526 3.911 6.229 11.526 3.911 6.229 C2 447 20 447 N1 N1 N 0 1 Y N N 10.170 3.894 5.863 10.170 3.894 5.863 N1 447 21 447 C6 C6 C 0 1 Y N N 9.676 2.868 5.147 9.676 2.868 5.147 C6 447 22 447 NAY NAY N 0 1 N N N 8.369 2.799 4.781 8.369 2.799 4.781 NAY 447 23 447 CBE CBE C 0 1 Y N N 7.469 3.715 5.232 7.469 3.715 5.232 CBE 447 24 447 CAK CAK C 0 1 Y N N 6.535 4.252 4.344 6.535 4.252 4.344 CAK 447 25 447 CAI CAI C 0 1 Y N N 5.591 5.188 4.776 5.591 5.188 4.776 CAI 447 26 447 CAJ CAJ C 0 1 Y N N 7.425 4.124 6.569 7.425 4.124 6.569 CAJ 447 27 447 CAH CAH C 0 1 Y N N 6.483 5.057 7.006 6.483 5.057 7.006 CAH 447 28 447 CBD CBD C 0 1 Y N N 5.549 5.590 6.119 5.549 5.590 6.119 CBD 447 29 447 NAX NAX N 0 1 N N N 4.672 6.513 6.584 4.672 6.513 6.584 NAX 447 30 447 CBC CBC C 0 1 N N N 3.499 6.767 5.955 3.499 6.767 5.955 CBC 447 31 447 OAB OAB O 0 1 N N N 3.105 6.195 4.934 3.105 6.195 4.934 OAB 447 32 447 CBF CBF C 0 1 Y N N 2.722 7.763 6.553 2.722 7.763 6.553 CBF 447 33 447 CAF CAF C 0 1 Y N N 1.428 8.011 6.090 1.428 8.011 6.090 CAF 447 34 447 CAD CAD C 0 1 Y N N 0.654 9.008 6.678 0.654 9.008 6.678 CAD 447 35 447 CAC CAC C 0 1 Y N N 1.169 9.765 7.729 1.169 9.765 7.729 CAC 447 36 447 CAE CAE C 0 1 Y N N 2.456 9.516 8.197 2.456 9.516 8.197 CAE 447 37 447 CAG CAG C 0 1 Y N N 3.233 8.524 7.604 3.233 8.524 7.604 CAG 447 38 447 HAT1 1HAT H 0 0 N N N 17.792 -4.308 2.917 17.792 -4.308 2.917 HAT1 447 39 447 HAT2 2HAT H 0 0 N N N 16.641 -4.279 1.532 16.641 -4.279 1.532 HAT2 447 40 447 HAQ1 1HAQ H 0 0 N N N 17.218 -6.398 0.965 17.218 -6.398 0.965 HAQ1 447 41 447 HAQ2 2HAQ H 0 0 N N N 18.448 -6.383 2.283 18.448 -6.383 2.283 HAQ2 447 42 447 HAR1 1HAR H 0 0 N N N 14.902 -7.434 1.557 14.902 -7.435 1.557 HAR1 447 43 447 HAR2 2HAR H 0 0 N N N 14.626 -7.764 3.309 14.626 -7.764 3.309 HAR2 447 44 447 HAU1 1HAU H 0 0 N N N 14.416 -5.224 1.821 14.416 -5.224 1.821 HAU1 447 45 447 HAU2 2HAU H 0 0 N N N 13.831 -5.637 3.468 13.831 -5.637 3.468 HAU2 447 46 447 HAS1 1HAS H 0 0 N N N 14.457 -3.751 4.495 14.457 -3.751 4.495 HAS1 447 47 447 HAS2 2HAS H 0 0 N N N 16.247 -3.214 4.504 16.247 -3.214 4.504 HAS2 447 48 447 HAO1 1HAO H 0 0 N N N 16.011 -2.112 2.450 16.011 -2.112 2.450 HAO1 447 49 447 HAO2 2HAO H 0 0 N N N 14.385 -2.802 2.158 14.385 -2.802 2.158 HAO2 447 50 447 HAP1 1HAP H 0 0 N N N 14.735 -1.315 4.756 14.735 -1.315 4.756 HAP1 447 51 447 HAP2 2HAP H 0 0 N N N 14.797 -0.315 3.268 14.797 -0.315 3.268 HAP2 447 52 447 HAM HAM H 0 1 N N N 13.772 0.819 5.031 13.772 0.819 5.031 HAM 447 53 447 HAN HAN H 0 1 N N N 8.981 0.699 3.733 8.981 0.698 3.733 HAN 447 54 447 HAA1 1HAA H 0 0 N N N 10.197 -1.677 0.866 10.197 -1.677 0.866 HAA1 447 55 447 HAA2 2HAA H 0 0 N N N 11.671 -0.792 1.385 11.671 -0.791 1.385 HAA2 447 56 447 HAA3 3HAA H 0 0 N N N 11.542 -2.562 1.663 11.542 -2.562 1.663 HAA3 447 57 447 H2 H2 H 0 1 N N N 11.923 4.731 6.810 11.923 4.731 6.810 H2 447 58 447 HAY HAY H 0 1 N N N 8.065 2.066 4.173 8.065 2.066 4.173 HAY 447 59 447 HAK HAK H 0 1 N N N 6.542 3.940 3.310 6.542 3.940 3.310 HAK 447 60 447 HAJ HAJ H 0 1 N N N 8.131 3.711 7.274 8.131 3.711 7.274 HAJ 447 61 447 HAI HAI H 0 1 N N N 4.888 5.605 4.070 4.888 5.605 4.070 HAI 447 62 447 HAH HAH H 0 1 N N N 6.478 5.369 8.040 6.478 5.369 8.040 HAH 447 63 447 HAX HAX H 0 1 N N N 4.897 7.021 7.415 4.897 7.021 7.415 HAX 447 64 447 HAF HAF H 0 1 N N N 1.027 7.428 5.274 1.027 7.428 5.274 HAF 447 65 447 HAG HAG H 0 1 N N N 4.237 8.343 7.960 4.236 8.343 7.960 HAG 447 66 447 HAD HAD H 0 1 N N N -0.347 9.195 6.319 -0.347 9.195 6.319 HAD 447 67 447 HAC HAC H 0 1 N N N 0.571 10.543 8.179 0.571 10.543 8.179 HAC 447 68 447 HAE HAE H 0 1 N N N 2.852 10.092 9.020 2.852 10.092 9.020 HAE 447 69 # 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 447 CAT CAQ SING N N 1 447 CAT NBL SING N N 2 447 CAQ OBA SING N N 3 447 OBA CAR SING N N 4 447 CAR CAU SING N N 5 447 CAU NBL SING N N 6 447 NBL CAS SING N N 7 447 CAS CAO SING N N 8 447 CAO CAP SING N N 9 447 CAP OBB SING N N 10 447 OBB CBH SING N N 11 447 CBH CAM SING Y N 12 447 CBH CBG DOUB Y N 13 447 CAM C4 DOUB Y N 14 447 CBG OAZ SING N N 15 447 CBG CAN SING Y N 16 447 OAZ CAA SING N N 17 447 CAN C5 DOUB Y N 18 447 C5 C4 SING Y N 19 447 C5 C6 SING Y N 20 447 C4 N3 SING Y N 21 447 N3 C2 DOUB Y N 22 447 C2 N1 SING Y N 23 447 N1 C6 DOUB Y N 24 447 C6 NAY SING N N 25 447 NAY CBE SING N N 26 447 CBE CAK SING Y N 27 447 CBE CAJ DOUB Y N 28 447 CAK CAI DOUB Y N 29 447 CAI CBD SING Y N 30 447 CAJ CAH SING Y N 31 447 CAH CBD DOUB Y N 32 447 CBD NAX SING N N 33 447 NAX CBC SING N N 34 447 CBC OAB DOUB N N 35 447 CBC CBF SING N N 36 447 CBF CAF SING Y N 37 447 CBF CAG DOUB Y N 38 447 CAF CAD DOUB Y N 39 447 CAD CAC SING Y N 40 447 CAC CAE DOUB Y N 41 447 CAE CAG SING Y N 42 447 CAT HAT1 SING N N 43 447 CAT HAT2 SING N N 44 447 CAQ HAQ1 SING N N 45 447 CAQ HAQ2 SING N N 46 447 CAR HAR1 SING N N 47 447 CAR HAR2 SING N N 48 447 CAU HAU1 SING N N 49 447 CAU HAU2 SING N N 50 447 CAS HAS1 SING N N 51 447 CAS HAS2 SING N N 52 447 CAO HAO1 SING N N 53 447 CAO HAO2 SING N N 54 447 CAP HAP1 SING N N 55 447 CAP HAP2 SING N N 56 447 CAM HAM SING N N 57 447 CAN HAN SING N N 58 447 CAA HAA1 SING N N 59 447 CAA HAA2 SING N N 60 447 CAA HAA3 SING N N 61 447 C2 H2 SING N N 62 447 NAY HAY SING N N 63 447 CAK HAK SING N N 64 447 CAJ HAJ SING N N 65 447 CAI HAI SING N N 66 447 CAH HAH SING N N 67 447 NAX HAX SING N N 68 447 CAF HAF SING N N 69 447 CAG HAG SING N N 70 447 CAD HAD SING N N 71 447 CAC HAC SING N N 72 447 CAE HAE SING N N 73 # 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 447 SMILES ACDLabs 10.04 "O=C(c1ccccc1)Nc2ccc(cc2)Nc5ncnc4cc(OCCCN3CCOCC3)c(OC)cc45" 447 SMILES_CANONICAL CACTVS 3.341 "COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5" 447 SMILES CACTVS 3.341 "COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5" 447 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5" 447 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5" 447 InChI InChI 1.03 "InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)" 447 InChIKey InChI 1.03 OGNYUTNQZVRGMN-UHFFFAOYSA-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 447 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide" 447 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 447 "Create component" 2008-04-16 EBI 447 "Modify aromatic_flag" 2011-06-04 RCSB 447 "Modify descriptor" 2011-06-04 RCSB #