data_WPH # _chem_comp.id WPH _chem_comp.name "1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H32 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-26 _chem_comp.pdbx_modified_date 2013-05-31 _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 536.624 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WPH _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 4JBO _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 WPH C35 C35 C 0 1 N N N -0.358 -37.743 -0.228 12.286 0.984 1.134 C35 WPH 1 WPH N36 N36 N 0 1 N N N -0.814 -37.424 1.139 12.022 1.650 -0.149 N36 WPH 2 WPH C39 C39 C 0 1 N N N -1.814 -38.401 1.624 13.137 2.529 -0.525 C39 WPH 3 WPH C37 C37 C 0 1 N N N 0.344 -37.386 2.054 11.748 0.667 -1.206 C37 WPH 4 WPH C38 C38 C 0 1 N N N 0.017 -36.467 3.233 10.438 -0.061 -0.897 C38 WPH 5 WPH O34 O34 O 0 1 N N N -0.612 -35.272 2.717 9.352 0.867 -0.952 O34 WPH 6 WPH C9 C9 C 0 1 Y N N -1.247 -34.465 3.617 8.110 0.379 -0.701 C9 WPH 7 WPH C10 C10 C 0 1 Y N N -1.063 -34.613 4.989 7.011 1.228 -0.739 C10 WPH 8 WPH C11 C11 C 0 1 Y N N -1.723 -33.760 5.870 5.749 0.737 -0.484 C11 WPH 9 WPH C8 C8 C 0 1 Y N N -2.091 -33.458 3.143 7.940 -0.968 -0.412 C8 WPH 10 WPH C7 C7 C 0 1 Y N N -2.757 -32.602 4.025 6.681 -1.468 -0.157 C7 WPH 11 WPH C6 C6 C 0 1 Y N N -2.569 -32.748 5.403 5.575 -0.616 -0.188 C6 WPH 12 WPH C2 C2 C 0 1 Y N N -3.220 -31.941 6.339 4.223 -1.147 0.085 C2 WPH 13 WPH O3 O3 O 0 1 Y N N -2.948 -32.106 7.665 3.939 -2.433 0.376 O3 WPH 14 WPH C1 C1 C 0 1 Y N N -4.158 -30.988 6.199 3.083 -0.414 0.087 C1 WPH 15 WPH C5 C5 C 0 1 Y N N -4.477 -30.527 7.418 2.005 -1.347 0.405 C5 WPH 16 WPH C4 C4 C 0 1 Y N N -3.715 -31.230 8.349 2.620 -2.601 0.574 C4 WPH 17 WPH N12 N12 N 0 1 Y N N -3.828 -30.978 9.660 1.855 -3.646 0.878 N12 WPH 18 WPH C13 C13 C 0 1 Y N N -4.673 -30.052 10.085 0.553 -3.510 1.014 C13 WPH 19 WPH N14 N14 N 0 1 Y N N -5.418 -29.356 9.240 -0.065 -2.353 0.861 N14 WPH 20 WPH C15 C15 C 0 1 Y N N -5.357 -29.558 7.912 0.614 -1.250 0.562 C15 WPH 21 WPH N40 N40 N 0 1 N N N -6.147 -28.832 7.121 -0.034 -0.037 0.409 N40 WPH 22 WPH C16 C16 C 0 1 N N N -6.999 -27.754 7.668 -1.487 0.043 0.578 C16 WPH 23 WPH C17 C17 C 0 1 N N N -8.413 -28.239 8.019 -1.947 1.485 0.356 C17 WPH 24 WPH C18 C18 C 0 1 Y N N -9.253 -27.050 8.506 -3.441 1.568 0.530 C18 WPH 25 WPH C23 C23 C 0 1 Y N N -10.215 -26.472 7.681 -4.274 1.374 -0.557 C23 WPH 26 WPH C22 C22 C 0 1 Y N N -10.961 -25.380 8.122 -5.644 1.449 -0.401 C22 WPH 27 WPH C19 C19 C 0 1 Y N N -9.039 -26.522 9.776 -3.977 1.833 1.777 C19 WPH 28 WPH C20 C20 C 0 1 Y N N -9.786 -25.435 10.222 -5.347 1.910 1.939 C20 WPH 29 WPH C21 C21 C 0 1 Y N N -10.739 -24.843 9.395 -6.186 1.721 0.849 C21 WPH 30 WPH N24 N24 N 0 1 N N N -11.457 -23.812 9.875 -7.574 1.798 1.010 N24 WPH 31 WPH C25 C25 C 0 1 N N N -11.759 -22.686 9.209 -8.383 1.022 0.262 C25 WPH 32 WPH O33 O33 O 0 1 N N N -11.365 -22.467 8.064 -7.907 0.189 -0.484 O33 WPH 33 WPH N26 N26 N 0 1 N N N -12.521 -21.819 9.896 -9.720 1.170 0.342 N26 WPH 34 WPH C27 C27 C 0 1 Y N N -12.976 -20.632 9.457 -10.564 0.294 -0.350 C27 WPH 35 WPH C28 C28 C 0 1 Y N N -13.642 -19.814 10.371 -10.193 -1.033 -0.530 C28 WPH 36 WPH C29 C29 C 0 1 Y N N -14.156 -18.576 9.996 -11.028 -1.895 -1.213 C29 WPH 37 WPH C30 C30 C 0 1 Y N N -14.011 -18.145 8.683 -12.231 -1.439 -1.718 C30 WPH 38 WPH C31 C31 C 0 1 Y N N -13.357 -18.953 7.757 -12.604 -0.119 -1.541 C31 WPH 39 WPH C32 C32 C 0 1 Y N N -12.845 -20.193 8.139 -11.776 0.747 -0.853 C32 WPH 40 WPH H1 H1 H 0 1 N N N 0.382 -36.996 -0.552 12.417 1.735 1.913 H1 WPH 41 WPH H2 H2 H 0 1 N N N 0.101 -38.742 -0.237 11.445 0.340 1.388 H2 WPH 42 WPH H3 H3 H 0 1 N N N -1.218 -37.728 -0.914 13.192 0.384 1.052 H3 WPH 43 WPH H5 H5 H 0 1 N N N -2.128 -38.130 2.643 14.034 1.930 -0.687 H5 WPH 44 WPH H6 H6 H 0 1 N N N -2.688 -38.393 0.956 12.887 3.062 -1.442 H6 WPH 45 WPH H7 H7 H 0 1 N N N -1.369 -39.407 1.633 13.320 3.247 0.275 H7 WPH 46 WPH H8 H8 H 0 1 N N N 0.555 -38.400 2.424 11.662 1.178 -2.164 H8 WPH 47 WPH H9 H9 H 0 1 N N N 1.224 -37.000 1.519 12.562 -0.056 -1.251 H9 WPH 48 WPH H10 H10 H 0 1 N N N -0.668 -36.979 3.925 10.278 -0.850 -1.631 H10 WPH 49 WPH H11 H11 H 0 1 N N N 0.942 -36.200 3.764 10.491 -0.498 0.100 H11 WPH 50 WPH H12 H12 H 0 1 N N N -0.411 -35.386 5.368 7.147 2.275 -0.968 H12 WPH 51 WPH H13 H13 H 0 1 N N N -1.579 -33.882 6.933 4.895 1.398 -0.514 H13 WPH 52 WPH H14 H14 H 0 1 N N N -2.231 -33.339 2.079 8.797 -1.626 -0.387 H14 WPH 53 WPH H15 H15 H 0 1 N N N -3.413 -31.833 3.645 6.550 -2.516 0.068 H15 WPH 54 WPH H16 H16 H 0 1 N N N -4.582 -30.651 5.265 2.991 0.645 -0.107 H16 WPH 55 WPH H17 H17 H 0 1 N N N -4.757 -29.860 11.144 -0.035 -4.382 1.261 H17 WPH 56 WPH H18 H18 H 0 1 N N N -6.762 -29.476 6.667 0.474 0.760 0.190 H18 WPH 57 WPH H19 H19 H 0 1 N N N -6.526 -27.359 8.579 -1.974 -0.609 -0.147 H19 WPH 58 WPH H20 H20 H 0 1 N N N -7.077 -26.953 6.919 -1.753 -0.272 1.587 H20 WPH 59 WPH H21 H21 H 0 1 N N N -8.882 -28.679 7.127 -1.460 2.138 1.082 H21 WPH 60 WPH H22 H22 H 0 1 N N N -8.354 -28.997 8.814 -1.680 1.801 -0.652 H22 WPH 61 WPH H23 H23 H 0 1 N N N -10.384 -26.873 6.692 -3.853 1.164 -1.528 H23 WPH 62 WPH H24 H24 H 0 1 N N N -11.713 -24.947 7.479 -6.294 1.298 -1.250 H24 WPH 63 WPH H25 H25 H 0 1 N N N -8.289 -26.958 10.419 -3.325 1.980 2.625 H25 WPH 64 WPH H26 H26 H 0 1 N N N -9.626 -25.047 11.217 -5.765 2.116 2.914 H26 WPH 65 WPH H27 H27 H 0 1 N N N -11.796 -23.891 10.812 -7.953 2.410 1.660 H27 WPH 66 WPH H28 H28 H 0 1 N N N -12.775 -22.082 10.827 -10.098 1.884 0.879 H28 WPH 67 WPH H29 H29 H 0 1 N N N -13.761 -20.149 11.391 -9.252 -1.389 -0.136 H29 WPH 68 WPH H30 H30 H 0 1 N N N -14.663 -17.955 10.720 -10.740 -2.926 -1.353 H30 WPH 69 WPH H31 H31 H 0 1 N N N -14.405 -17.186 8.382 -12.882 -2.116 -2.252 H31 WPH 70 WPH H32 H32 H 0 1 N N N -13.245 -18.618 6.736 -13.547 0.233 -1.933 H32 WPH 71 WPH H33 H33 H 0 1 N N N -12.345 -20.816 7.412 -12.067 1.778 -0.715 H33 WPH 72 # 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 WPH C35 N36 SING N N 1 WPH N36 C39 SING N N 2 WPH N36 C37 SING N N 3 WPH C37 C38 SING N N 4 WPH O34 C38 SING N N 5 WPH O34 C9 SING N N 6 WPH C8 C9 DOUB Y N 7 WPH C8 C7 SING Y N 8 WPH C9 C10 SING Y N 9 WPH C7 C6 DOUB Y N 10 WPH C10 C11 DOUB Y N 11 WPH C6 C11 SING Y N 12 WPH C6 C2 SING N N 13 WPH C1 C2 DOUB Y N 14 WPH C1 C5 SING Y N 15 WPH C2 O3 SING Y N 16 WPH N40 C16 SING N N 17 WPH N40 C15 SING N N 18 WPH C5 C15 SING Y N 19 WPH C5 C4 DOUB Y N 20 WPH O3 C4 SING Y N 21 WPH C16 C17 SING N N 22 WPH C23 C22 DOUB Y N 23 WPH C23 C18 SING Y N 24 WPH C31 C32 DOUB Y N 25 WPH C31 C30 SING Y N 26 WPH C15 N14 DOUB Y N 27 WPH C17 C18 SING N N 28 WPH O33 C25 DOUB N N 29 WPH C22 C21 SING Y N 30 WPH C32 C27 SING Y N 31 WPH C4 N12 SING Y N 32 WPH C18 C19 DOUB Y N 33 WPH C30 C29 DOUB Y N 34 WPH C25 N24 SING N N 35 WPH C25 N26 SING N N 36 WPH N14 C13 SING Y N 37 WPH C21 N24 SING N N 38 WPH C21 C20 DOUB Y N 39 WPH C27 N26 SING N N 40 WPH C27 C28 DOUB Y N 41 WPH N12 C13 DOUB Y N 42 WPH C19 C20 SING Y N 43 WPH C29 C28 SING Y N 44 WPH C35 H1 SING N N 45 WPH C35 H2 SING N N 46 WPH C35 H3 SING N N 47 WPH C39 H5 SING N N 48 WPH C39 H6 SING N N 49 WPH C39 H7 SING N N 50 WPH C37 H8 SING N N 51 WPH C37 H9 SING N N 52 WPH C38 H10 SING N N 53 WPH C38 H11 SING N N 54 WPH C10 H12 SING N N 55 WPH C11 H13 SING N N 56 WPH C8 H14 SING N N 57 WPH C7 H15 SING N N 58 WPH C1 H16 SING N N 59 WPH C13 H17 SING N N 60 WPH N40 H18 SING N N 61 WPH C16 H19 SING N N 62 WPH C16 H20 SING N N 63 WPH C17 H21 SING N N 64 WPH C17 H22 SING N N 65 WPH C23 H23 SING N N 66 WPH C22 H24 SING N N 67 WPH C19 H25 SING N N 68 WPH C20 H26 SING N N 69 WPH N24 H27 SING N N 70 WPH N26 H28 SING N N 71 WPH C28 H29 SING N N 72 WPH C29 H30 SING N N 73 WPH C30 H31 SING N N 74 WPH C31 H32 SING N N 75 WPH C32 H33 SING N N 76 # 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 WPH SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c5ccc(OCCN(C)C)cc5" WPH InChI InChI 1.03 "InChI=1S/C31H32N6O3/c1-37(2)18-19-39-26-14-10-23(11-15-26)28-20-27-29(33-21-34-30(27)40-28)32-17-16-22-8-12-25(13-9-22)36-31(38)35-24-6-4-3-5-7-24/h3-15,20-21H,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,38)" WPH InChIKey InChI 1.03 GJFJLQXYFZSVOD-UHFFFAOYSA-N WPH SMILES_CANONICAL CACTVS 3.370 "CN(C)CCOc1ccc(cc1)c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3c2" WPH SMILES CACTVS 3.370 "CN(C)CCOc1ccc(cc1)c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3c2" WPH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1ccc(cc1)c2cc3c(ncnc3o2)NCCc4ccc(cc4)NC(=O)Nc5ccccc5" WPH SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1ccc(cc1)c2cc3c(ncnc3o2)NCCc4ccc(cc4)NC(=O)Nc5ccccc5" # 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 WPH "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea" WPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-[2-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WPH "Create component" 2013-02-26 PDBJ WPH "Initial release" 2013-06-05 RCSB #