data_PFW # _chem_comp.id PFW _chem_comp.name "7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H30 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-15 _chem_comp.pdbx_modified_date 2011-06-10 _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 490.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFW _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 3QPP _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 PFW C1 C1 C 0 1 Y N N 13.344 16.337 43.130 -2.312 -3.881 0.528 C1 PFW 1 PFW C2 C2 C 0 1 Y N N 12.517 17.250 42.448 -1.227 -3.007 0.374 C2 PFW 2 PFW C3 C3 C 0 1 Y N N 11.991 18.347 43.087 -1.418 -1.729 -0.069 C3 PFW 3 PFW C4 C4 C 0 1 Y N N 13.609 16.522 44.487 -3.594 -3.470 0.235 C4 PFW 4 PFW C5 C5 C 0 1 Y N N 13.060 17.645 45.152 -3.812 -2.164 -0.221 C5 PFW 5 PFW C6 C6 C 0 1 Y N N 12.250 18.589 44.455 -2.710 -1.286 -0.374 C6 PFW 6 PFW C7 C7 C 0 1 Y N N 11.726 19.729 45.168 -2.963 0.028 -0.836 C7 PFW 7 PFW N8 N8 N 0 1 Y N N 12.013 19.813 46.468 -4.216 0.369 -1.102 N8 PFW 8 PFW C9 C9 C 0 1 Y N N 12.788 18.918 47.073 -5.215 -0.486 -0.944 C9 PFW 9 PFW N10 N10 N 0 1 Y N N 13.293 17.872 46.457 -5.041 -1.714 -0.520 N10 PFW 10 PFW N11 N11 N 0 1 N N N 10.960 20.705 44.533 -1.932 0.929 -1.005 N11 PFW 11 PFW C12 C12 C 0 1 N N N 10.452 21.746 45.461 -1.818 1.341 -2.410 C12 PFW 12 PFW C13 C13 C 0 1 N N N 9.697 22.871 44.710 -0.580 2.223 -2.586 C13 PFW 13 PFW C14 C14 C 0 1 N N N 10.513 23.461 43.538 -0.704 3.453 -1.682 C14 PFW 14 PFW C15 C15 C 0 1 N N S 11.137 22.321 42.689 -0.870 2.996 -0.230 C15 PFW 15 PFW C16 C16 C 0 1 N N N 11.909 21.408 43.640 -2.099 2.091 -0.123 C16 PFW 16 PFW C17 C17 C 0 1 Y N N 11.999 22.789 41.522 -1.051 4.199 0.659 C17 PFW 17 PFW C18 C18 C 0 1 Y N N 12.032 22.034 40.350 -2.121 5.051 0.458 C18 PFW 18 PFW C19 C19 C 0 1 Y N N 12.797 22.447 39.268 -2.287 6.155 1.273 C19 PFW 19 PFW C20 C20 C 0 1 Y N N 13.547 23.615 39.347 -1.384 6.407 2.289 C20 PFW 20 PFW C21 C21 C 0 1 Y N N 13.518 24.378 40.503 -0.315 5.554 2.490 C21 PFW 21 PFW C22 C22 C 0 1 Y N N 12.755 23.967 41.593 -0.151 4.447 1.678 C22 PFW 22 PFW O23 O23 O 0 1 N N N 13.808 15.272 42.417 -2.097 -5.149 0.965 O23 PFW 23 PFW O24 O24 O 0 1 N N N 12.297 17.021 41.112 0.029 -3.435 0.670 O24 PFW 24 PFW C25 C25 C 0 1 N N N 15.043 14.734 42.909 -3.242 -5.993 1.096 C25 PFW 25 PFW C26 C26 C 0 1 N N N 10.987 17.377 40.678 1.093 -2.498 0.493 C26 PFW 26 PFW C27 C27 C 0 1 N N N 11.264 17.804 39.240 2.421 -3.156 0.873 C27 PFW 27 PFW C28 C28 C 0 1 Y N N 10.079 18.049 38.335 3.543 -2.168 0.686 C28 PFW 28 PFW N29 N29 N 0 1 Y N N 9.381 17.031 37.904 3.695 -1.589 -0.480 N29 PFW 29 PFW C30 C30 C 0 1 Y N N 8.735 19.586 37.092 5.410 -0.997 1.608 C30 PFW 30 PFW C31 C31 C 0 1 Y N N 9.785 19.351 37.944 4.387 -1.890 1.759 C31 PFW 31 PFW C32 C32 C 0 1 Y N N 7.969 18.481 36.644 5.574 -0.381 0.353 C32 PFW 32 PFW C33 C33 C 0 1 Y N N 8.328 17.178 37.099 4.676 -0.705 -0.694 C33 PFW 33 PFW C34 C34 C 0 1 Y N N 7.592 16.056 36.679 4.838 -0.091 -1.948 C34 PFW 34 PFW C35 C35 C 0 1 Y N N 6.546 16.232 35.827 5.849 0.800 -2.138 C35 PFW 35 PFW C36 C36 C 0 1 Y N N 6.171 17.510 35.382 6.731 1.118 -1.107 C36 PFW 36 PFW C37 C37 C 0 1 Y N N 6.864 18.629 35.772 6.605 0.544 0.121 C37 PFW 37 PFW H3 H3 H 0 1 N N N 11.369 19.036 42.534 -0.575 -1.063 -0.184 H3 PFW 38 PFW H4 H4 H 0 1 N N N 14.226 15.817 45.024 -4.424 -4.149 0.356 H4 PFW 39 PFW H9 H9 H 0 1 N N N 13.013 19.057 48.120 -6.217 -0.156 -1.174 H9 PFW 40 PFW H12 H12 H 0 1 N N N 9.761 21.274 46.175 -1.727 0.457 -3.041 H12 PFW 41 PFW H12A H12A H 0 0 N N N 11.306 22.190 45.994 -2.708 1.902 -2.697 H12A PFW 42 PFW H13 H13 H 0 1 N N N 8.763 22.452 44.306 0.311 1.658 -2.312 H13 PFW 43 PFW H13A H13A H 0 0 N N N 9.481 23.680 45.424 -0.504 2.541 -3.625 H13A PFW 44 PFW H14 H14 H 0 1 N N N 9.848 24.064 42.902 0.195 4.063 -1.771 H14 PFW 45 PFW H14A H14A H 0 0 N N N 11.317 24.095 43.940 -1.572 4.040 -1.982 H14A PFW 46 PFW H15 H15 H 0 1 N N N 10.318 21.778 42.195 0.017 2.443 0.081 H15 PFW 47 PFW H16 H16 H 0 1 N N N 12.602 22.011 44.245 -2.987 2.648 -0.421 H16 PFW 48 PFW H16A H16A H 0 0 N N N 12.478 20.669 43.057 -2.212 1.752 0.907 H16A PFW 49 PFW H18 H18 H 0 1 N N N 11.458 21.121 40.284 -2.826 4.855 -0.335 H18 PFW 50 PFW H19 H19 H 0 1 N N N 12.810 21.859 38.362 -3.122 6.822 1.117 H19 PFW 51 PFW H20 H20 H 0 1 N N N 14.151 23.927 38.508 -1.513 7.270 2.926 H20 PFW 52 PFW H21 H21 H 0 1 N N N 14.088 25.293 40.559 0.391 5.750 3.284 H21 PFW 53 PFW H22 H22 H 0 1 N N N 12.746 24.558 42.497 0.682 3.779 1.838 H22 PFW 54 PFW H25 H25 H 0 1 N N N 15.348 13.883 42.283 -3.939 -5.552 1.808 H25 PFW 55 PFW H25A H25A H 0 0 N N N 15.821 15.511 42.875 -3.730 -6.097 0.126 H25A PFW 56 PFW H25B H25B H 0 0 N N N 14.908 14.396 43.947 -2.931 -6.975 1.452 H25B PFW 57 PFW H26 H26 H 0 1 N N N 10.282 16.535 40.737 1.129 -2.182 -0.550 H26 PFW 58 PFW H26A H26A H 0 0 N N N 10.552 18.188 41.280 0.922 -1.630 1.130 H26A PFW 59 PFW H27 H27 H 0 1 N N N 11.824 18.749 39.292 2.385 -3.472 1.916 H27 PFW 60 PFW H27A H27A H 0 0 N N N 11.855 16.999 38.778 2.592 -4.024 0.236 H27A PFW 61 PFW H30 H30 H 0 1 N N N 8.498 20.589 36.771 6.074 -0.769 2.429 H30 PFW 62 PFW H31 H31 H 0 1 N N N 10.381 20.174 38.310 4.234 -2.380 2.709 H31 PFW 63 PFW H34 H34 H 0 1 N N N 7.853 15.068 37.028 4.163 -0.326 -2.758 H34 PFW 64 PFW H35 H35 H 0 1 N N N 5.992 15.370 35.485 5.969 1.269 -3.103 H35 PFW 65 PFW H36 H36 H 0 1 N N N 5.323 17.614 34.722 7.524 1.828 -1.284 H36 PFW 66 PFW H37 H37 H 0 1 N N N 6.571 19.607 35.419 7.295 0.798 0.913 H37 PFW 67 # 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 PFW O23 C1 SING N N 1 PFW C2 C1 DOUB Y N 2 PFW C1 C4 SING Y N 3 PFW O24 C2 SING N N 4 PFW C2 C3 SING Y N 5 PFW C3 C6 DOUB Y N 6 PFW C3 H3 SING N N 7 PFW C4 C5 DOUB Y N 8 PFW C4 H4 SING N N 9 PFW C6 C5 SING Y N 10 PFW C5 N10 SING Y N 11 PFW C6 C7 SING Y N 12 PFW N11 C7 SING N N 13 PFW C7 N8 DOUB Y N 14 PFW N8 C9 SING Y N 15 PFW N10 C9 DOUB Y N 16 PFW C9 H9 SING N N 17 PFW C16 N11 SING N N 18 PFW N11 C12 SING N N 19 PFW C13 C12 SING N N 20 PFW C12 H12 SING N N 21 PFW C12 H12A SING N N 22 PFW C14 C13 SING N N 23 PFW C13 H13 SING N N 24 PFW C13 H13A SING N N 25 PFW C15 C14 SING N N 26 PFW C14 H14 SING N N 27 PFW C14 H14A SING N N 28 PFW C17 C15 SING N N 29 PFW C15 C16 SING N N 30 PFW C15 H15 SING N N 31 PFW C16 H16 SING N N 32 PFW C16 H16A SING N N 33 PFW C18 C17 DOUB Y N 34 PFW C17 C22 SING Y N 35 PFW C19 C18 SING Y N 36 PFW C18 H18 SING N N 37 PFW C19 C20 DOUB Y N 38 PFW C19 H19 SING N N 39 PFW C20 C21 SING Y N 40 PFW C20 H20 SING N N 41 PFW C21 C22 DOUB Y N 42 PFW C21 H21 SING N N 43 PFW C22 H22 SING N N 44 PFW O23 C25 SING N N 45 PFW C26 O24 SING N N 46 PFW C25 H25 SING N N 47 PFW C25 H25A SING N N 48 PFW C25 H25B SING N N 49 PFW C27 C26 SING N N 50 PFW C26 H26 SING N N 51 PFW C26 H26A SING N N 52 PFW C28 C27 SING N N 53 PFW C27 H27 SING N N 54 PFW C27 H27A SING N N 55 PFW N29 C28 DOUB Y N 56 PFW C31 C28 SING Y N 57 PFW C33 N29 SING Y N 58 PFW C32 C30 SING Y N 59 PFW C30 C31 DOUB Y N 60 PFW C30 H30 SING N N 61 PFW C31 H31 SING N N 62 PFW C37 C32 SING Y N 63 PFW C32 C33 DOUB Y N 64 PFW C34 C33 SING Y N 65 PFW C35 C34 DOUB Y N 66 PFW C34 H34 SING N N 67 PFW C36 C35 SING Y N 68 PFW C35 H35 SING N N 69 PFW C36 C37 DOUB Y N 70 PFW C36 H36 SING N N 71 PFW C37 H37 SING N N 72 # 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 PFW SMILES ACDLabs 12.01 "n1cnc6c(c1N3CCCC(c2ccccc2)C3)cc(OCCc4nc5c(cc4)cccc5)c(OC)c6" PFW SMILES_CANONICAL CACTVS 3.370 "COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5" PFW SMILES CACTVS 3.370 "COc1cc2ncnc(N3CCC[CH](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5" PFW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)[N@]5CCC[C@H](C5)c6ccccc6" PFW SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)N5CCCC(C5)c6ccccc6" PFW InChI InChI 1.03 "InChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1" PFW InChIKey InChI 1.03 MUQUFIBWWXZLNL-XMMPIXPASA-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 PFW "SYSTEMATIC NAME" ACDLabs 12.01 "7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline" PFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "7-methoxy-4-[(1S,3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PFW "Create component" 2011-02-15 RCSB PFW "Modify aromatic_flag" 2011-06-04 RCSB PFW "Modify descriptor" 2011-06-04 RCSB #