data_YPH # _chem_comp.id YPH _chem_comp.name "1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)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 "C34 H36 N6 O4" _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 592.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YPH _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 4JBP _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 YPH C38 C38 C 0 1 N N N 1.562 38.513 2.214 11.953 -1.274 1.377 C38 YPH 1 YPH C39 C39 C 0 1 N N N 2.708 38.814 1.254 12.212 -2.548 0.569 C39 YPH 2 YPH C40 C40 C 0 1 N N N 2.222 39.547 -0.012 12.500 -2.172 -0.888 C40 YPH 3 YPH O43 O43 O 0 1 N N N 3.286 39.614 -0.972 12.688 -3.361 -1.659 O43 YPH 4 YPH C41 C41 C 0 1 N N N 1.018 38.817 -0.628 11.314 -1.381 -1.446 C41 YPH 5 YPH C42 C42 C 0 1 N N N -0.052 38.545 0.435 11.081 -0.141 -0.580 C42 YPH 6 YPH N35 N35 N 0 1 N N N 0.530 37.731 1.516 10.809 -0.553 0.803 N35 YPH 7 YPH C36 C36 C 0 1 N N N -0.522 37.318 2.451 10.444 0.601 1.634 C36 YPH 8 YPH C37 C37 C 0 1 N N N 0.052 36.378 3.502 9.101 1.164 1.165 C37 YPH 9 YPH O34 O34 O 0 1 N N N 0.832 35.313 2.870 8.075 0.193 1.384 O34 YPH 10 YPH C9 C9 C 0 1 Y N N 1.490 34.508 3.743 6.813 0.536 1.018 C9 YPH 11 YPH C8 C8 C 0 1 Y N N 2.332 33.513 3.251 6.569 1.782 0.455 C8 YPH 12 YPH C7 C7 C 0 1 Y N N 3.010 32.674 4.133 5.290 2.134 0.083 C7 YPH 13 YPH C10 C10 C 0 1 Y N N 1.318 34.662 5.120 5.770 -0.362 1.204 C10 YPH 14 YPH C11 C11 C 0 1 Y N N 2.008 33.832 5.995 4.487 -0.017 0.835 C11 YPH 15 YPH C6 C6 C 0 1 Y N N 2.849 32.826 5.514 4.237 1.237 0.273 C6 YPH 16 YPH C2 C2 C 0 1 Y N N 3.507 32.008 6.438 2.864 1.610 -0.124 C2 YPH 17 YPH O3 O3 O 0 1 Y N N 3.280 32.224 7.760 2.510 2.787 -0.679 O3 YPH 18 YPH C1 C1 C 0 1 Y N N 4.399 31.002 6.297 1.771 0.819 0.008 C1 YPH 19 YPH C5 C5 C 0 1 Y N N 4.732 30.571 7.530 0.648 1.595 -0.511 C5 YPH 20 YPH C4 C4 C 0 1 Y N N 4.022 31.344 8.457 1.189 2.824 -0.927 C4 YPH 21 YPH N12 N12 N 0 1 Y N N 4.136 31.147 9.772 0.370 3.732 -1.451 N12 YPH 22 YPH C13 C13 C 0 1 Y N N 4.940 30.192 10.217 -0.917 3.487 -1.574 C13 YPH 23 YPH N14 N14 N 0 1 Y N N 5.639 29.433 9.382 -1.467 2.348 -1.195 N14 YPH 24 YPH C15 C15 C 0 1 Y N N 5.579 29.586 8.044 -0.730 1.375 -0.665 C15 YPH 25 YPH N44 N44 N 0 1 N N N 6.333 28.787 7.276 -1.306 0.181 -0.275 N44 YPH 26 YPH C16 C16 C 0 1 N N N 7.185 27.722 7.872 -2.747 -0.028 -0.445 C16 YPH 27 YPH C17 C17 C 0 1 N N N 8.544 28.265 8.384 -3.124 -1.421 0.063 C17 YPH 28 YPH C18 C18 C 0 1 Y N N 9.429 27.105 8.860 -4.605 -1.636 -0.112 C18 YPH 29 YPH C19 C19 C 0 1 Y N N 9.282 26.607 10.149 -5.089 -2.184 -1.285 C19 YPH 30 YPH C20 C20 C 0 1 Y N N 10.059 25.551 10.612 -6.446 -2.383 -1.447 C20 YPH 31 YPH C23 C23 C 0 1 Y N N 10.372 26.527 8.018 -5.477 -1.288 0.904 C23 YPH 32 YPH C22 C22 C 0 1 Y N N 11.142 25.459 8.476 -6.835 -1.485 0.748 C22 YPH 33 YPH C21 C21 C 0 1 Y N N 10.988 24.955 9.774 -7.325 -2.030 -0.431 C21 YPH 34 YPH N24 N24 N 0 1 N N N 11.744 23.945 10.247 -8.700 -2.230 -0.593 N24 YPH 35 YPH C25 C25 C 0 1 N N N 11.934 22.772 9.615 -9.576 -1.355 -0.060 C25 YPH 36 YPH O33 O33 O 0 1 N N N 11.393 22.511 8.546 -9.175 -0.438 0.630 O33 YPH 37 YPH N26 N26 N 0 1 N N N 12.755 21.900 10.222 -10.896 -1.496 -0.293 N26 YPH 38 YPH C27 C27 C 0 1 Y N N 13.086 20.689 9.752 -11.795 -0.529 0.172 C27 YPH 39 YPH C28 C28 C 0 1 Y N N 14.017 19.940 10.475 -11.422 0.808 0.209 C28 YPH 40 YPH C29 C29 C 0 1 Y N N 14.417 18.675 10.045 -12.312 1.759 0.668 C29 YPH 41 YPH C30 C30 C 0 1 Y N N 13.887 18.147 8.871 -13.574 1.381 1.089 C30 YPH 42 YPH C31 C31 C 0 1 Y N N 12.957 18.888 8.142 -13.948 0.051 1.053 C31 YPH 43 YPH C32 C32 C 0 1 Y N N 12.560 20.154 8.578 -13.065 -0.905 0.590 C32 YPH 44 YPH H1 H1 H 0 1 N N N 1.943 37.936 3.070 11.733 -1.539 2.411 H1 YPH 45 YPH H2 H2 H 0 1 N N N 1.126 39.457 2.573 12.837 -0.637 1.344 H2 YPH 46 YPH H3 H3 H 0 1 N N N 3.181 37.866 0.957 13.071 -3.075 0.985 H3 YPH 47 YPH H4 H4 H 0 1 N N N 3.446 39.446 1.769 11.334 -3.191 0.612 H4 YPH 48 YPH H5 H5 H 0 1 N N N 1.908 40.562 0.271 13.401 -1.561 -0.935 H5 YPH 49 YPH H6 H6 H 0 1 N N N 4.030 40.065 -0.590 12.875 -3.198 -2.593 H6 YPH 50 YPH H7 H7 H 0 1 N N N 0.586 39.441 -1.424 11.531 -1.074 -2.470 H7 YPH 51 YPH H8 H8 H 0 1 N N N 1.355 37.861 -1.054 10.422 -2.006 -1.435 H8 YPH 52 YPH H9 H9 H 0 1 N N N -0.411 39.500 0.847 11.969 0.490 -0.603 H9 YPH 53 YPH H10 H10 H 0 1 N N N -0.893 38.002 -0.021 10.229 0.417 -0.967 H10 YPH 54 YPH H12 H12 H 0 1 N N N -0.938 38.208 2.947 10.363 0.289 2.675 H12 YPH 55 YPH H13 H13 H 0 1 N N N -1.319 36.801 1.897 11.211 1.371 1.545 H13 YPH 56 YPH H14 H14 H 0 1 N N N 0.703 36.949 4.181 8.870 2.069 1.726 H14 YPH 57 YPH H15 H15 H 0 1 N N N -0.773 35.930 4.076 9.157 1.399 0.102 H15 YPH 58 YPH H16 H16 H 0 1 N N N 2.459 33.392 2.185 7.384 2.476 0.309 H16 YPH 59 YPH H17 H17 H 0 1 N N N 3.662 31.904 3.749 5.101 3.104 -0.354 H17 YPH 60 YPH H18 H18 H 0 1 N N N 0.653 35.422 5.503 5.964 -1.331 1.638 H18 YPH 61 YPH H19 H19 H 0 1 N N N 1.893 33.966 7.060 3.677 -0.716 0.979 H19 YPH 62 YPH H20 H20 H 0 1 N N N 4.777 30.613 5.363 1.738 -0.182 0.414 H20 YPH 63 YPH H21 H21 H 0 1 N N N 5.028 30.028 11.281 -1.550 4.249 -2.004 H21 YPH 64 YPH H22 H22 H 0 1 N N N 6.947 29.386 6.762 -0.757 -0.520 0.111 H22 YPH 65 YPH H23 H23 H 0 1 N N N 6.645 27.270 8.717 -3.292 0.725 0.123 H23 YPH 66 YPH H24 H24 H 0 1 N N N 7.377 26.955 7.107 -3.004 0.056 -1.500 H24 YPH 67 YPH H25 H25 H 0 1 N N N 9.053 28.800 7.569 -2.578 -2.175 -0.505 H25 YPH 68 YPH H26 H26 H 0 1 N N N 8.368 28.956 9.222 -2.866 -1.505 1.119 H26 YPH 69 YPH H27 H27 H 0 1 N N N 8.548 27.050 10.806 -4.406 -2.458 -2.075 H27 YPH 70 YPH H28 H28 H 0 1 N N N 9.939 25.195 11.625 -6.824 -2.811 -2.364 H28 YPH 71 YPH H29 H29 H 0 1 N N N 10.507 26.903 7.015 -5.095 -0.864 1.821 H29 YPH 72 YPH H30 H30 H 0 1 N N N 11.872 25.011 7.817 -7.515 -1.214 1.542 H30 YPH 73 YPH H31 H31 H 0 1 N N N 12.196 24.076 11.130 -9.024 -2.999 -1.088 H31 YPH 74 YPH H32 H32 H 0 1 N N N 13.152 22.177 11.097 -11.222 -2.267 -0.782 H32 YPH 75 YPH H33 H33 H 0 1 N N N 14.435 20.348 11.384 -10.436 1.103 -0.119 H33 YPH 76 YPH H34 H34 H 0 1 N N N 15.134 18.108 10.620 -12.022 2.799 0.697 H34 YPH 77 YPH H35 H35 H 0 1 N N N 14.194 17.170 8.527 -14.268 2.127 1.447 H35 YPH 78 YPH H36 H36 H 0 1 N N N 12.541 18.479 7.233 -14.936 -0.241 1.379 H36 YPH 79 YPH H37 H37 H 0 1 N N N 11.843 20.720 8.003 -13.358 -1.944 0.563 H37 YPH 80 # 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 YPH O43 C40 SING N N 1 YPH C41 C40 SING N N 2 YPH C41 C42 SING N N 3 YPH C40 C39 SING N N 4 YPH C42 N35 SING N N 5 YPH C39 C38 SING N N 6 YPH N35 C38 SING N N 7 YPH N35 C36 SING N N 8 YPH C36 C37 SING N N 9 YPH O34 C37 SING N N 10 YPH O34 C9 SING N N 11 YPH C8 C9 DOUB Y N 12 YPH C8 C7 SING Y N 13 YPH C9 C10 SING Y N 14 YPH C7 C6 DOUB Y N 15 YPH C10 C11 DOUB Y N 16 YPH C6 C11 SING Y N 17 YPH C6 C2 SING N N 18 YPH C1 C2 DOUB Y N 19 YPH C1 C5 SING Y N 20 YPH C2 O3 SING Y N 21 YPH N44 C16 SING N N 22 YPH N44 C15 SING N N 23 YPH C5 C15 SING Y N 24 YPH C5 C4 DOUB Y N 25 YPH O3 C4 SING Y N 26 YPH C16 C17 SING N N 27 YPH C23 C22 DOUB Y N 28 YPH C23 C18 SING Y N 29 YPH C15 N14 DOUB Y N 30 YPH C31 C32 DOUB Y N 31 YPH C31 C30 SING Y N 32 YPH C17 C18 SING N N 33 YPH C4 N12 SING Y N 34 YPH C22 C21 SING Y N 35 YPH O33 C25 DOUB N N 36 YPH C32 C27 SING Y N 37 YPH C18 C19 DOUB Y N 38 YPH C30 C29 DOUB Y N 39 YPH N14 C13 SING Y N 40 YPH C25 N26 SING N N 41 YPH C25 N24 SING N N 42 YPH C27 N26 SING N N 43 YPH C27 C28 DOUB Y N 44 YPH N12 C13 DOUB Y N 45 YPH C21 N24 SING N N 46 YPH C21 C20 DOUB Y N 47 YPH C29 C28 SING Y N 48 YPH C19 C20 SING Y N 49 YPH C38 H1 SING N N 50 YPH C38 H2 SING N N 51 YPH C39 H3 SING N N 52 YPH C39 H4 SING N N 53 YPH C40 H5 SING N N 54 YPH O43 H6 SING N N 55 YPH C41 H7 SING N N 56 YPH C41 H8 SING N N 57 YPH C42 H9 SING N N 58 YPH C42 H10 SING N N 59 YPH C36 H12 SING N N 60 YPH C36 H13 SING N N 61 YPH C37 H14 SING N N 62 YPH C37 H15 SING N N 63 YPH C8 H16 SING N N 64 YPH C7 H17 SING N N 65 YPH C10 H18 SING N N 66 YPH C11 H19 SING N N 67 YPH C1 H20 SING N N 68 YPH C13 H21 SING N N 69 YPH N44 H22 SING N N 70 YPH C16 H23 SING N N 71 YPH C16 H24 SING N N 72 YPH C17 H25 SING N N 73 YPH C17 H26 SING N N 74 YPH C19 H27 SING N N 75 YPH C20 H28 SING N N 76 YPH C23 H29 SING N N 77 YPH C22 H30 SING N N 78 YPH N24 H31 SING N N 79 YPH N26 H32 SING N N 80 YPH C28 H33 SING N N 81 YPH C29 H34 SING N N 82 YPH C30 H35 SING N N 83 YPH C31 H36 SING N N 84 YPH C32 H37 SING N N 85 # 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 YPH SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6" YPH InChI InChI 1.03 "InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)" YPH InChIKey InChI 1.03 WEVRAOPLGYJTLY-UHFFFAOYSA-N YPH SMILES_CANONICAL CACTVS 3.370 "OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1" YPH SMILES CACTVS 3.370 "OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1" YPH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O" YPH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O" # 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 YPH "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea" YPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-[2-[[6-[4-[2-(4-oxidanylpiperidin-1-yl)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 YPH "Create component" 2013-02-26 PDBJ YPH "Initial release" 2013-06-05 RCSB #