data_6UE # _chem_comp.id 6UE _chem_comp.name "1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-27 _chem_comp.pdbx_modified_date 2016-12-22 _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 392.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UE _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 5KMI _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 6UE C2 C1 C 0 1 Y N N -15.127 -0.966 -25.048 -2.379 2.228 -0.371 C2 6UE 1 6UE C3 C2 C 0 1 Y N N -16.297 -1.626 -24.545 -2.390 0.883 -0.016 C3 6UE 2 6UE C5 C3 C 0 1 Y N N -18.785 -1.316 -23.877 -3.696 -1.221 0.370 C5 6UE 3 6UE C7 C4 C 0 1 Y N N -21.242 -1.402 -23.894 -2.815 -3.451 0.240 C7 6UE 4 6UE C9 C5 C 0 1 Y N N -19.976 -2.530 -22.086 -4.777 -3.011 1.550 C9 6UE 5 6UE C10 C6 C 0 1 Y N N -18.767 -2.100 -22.665 -4.713 -1.676 1.208 C10 6UE 6 6UE C11 C7 C 0 1 N N N -17.024 -3.985 -24.709 -0.052 0.549 -0.298 C11 6UE 7 6UE C12 C8 C 0 1 N N S -17.823 -6.274 -24.423 2.322 0.200 -0.720 C12 6UE 8 6UE C13 C9 C 0 1 Y N N -17.242 -7.380 -25.279 3.066 1.234 0.089 C13 6UE 9 6UE C15 C10 C 0 1 Y N N -16.175 -8.470 -27.166 3.627 3.257 1.238 C15 6UE 10 6UE C18 C11 C 0 1 Y N N -17.632 -8.653 -24.738 4.293 0.683 0.448 C18 6UE 11 6UE C20 C12 C 0 1 Y N N -18.422 -6.995 -23.244 3.231 -1.002 -0.797 C20 6UE 12 6UE C21 C13 C 0 1 Y N N -19.003 -6.451 -22.109 3.088 -2.234 -1.399 C21 6UE 13 6UE C22 C14 C 0 1 Y N N -19.635 -7.349 -21.202 4.102 -3.170 -1.310 C22 6UE 14 6UE O O1 O 0 1 N N N -17.754 -3.817 -25.715 -0.023 1.483 -1.076 O 6UE 15 6UE N2 N1 N 0 1 N N N -16.282 -2.959 -24.114 -1.205 0.219 0.317 N2 6UE 16 6UE N N2 N 0 1 Y N N -15.136 0.327 -25.467 -3.523 2.822 -0.674 N 6UE 17 6UE C4 C15 C 0 1 Y N N -17.516 -0.840 -24.489 -3.622 0.212 -0.001 C4 6UE 18 6UE C8 C16 C 0 1 Y N N -21.210 -2.181 -22.700 -3.827 -3.896 1.072 C8 6UE 19 6UE C6 C17 C 0 1 Y N N -20.040 -0.971 -24.485 -2.745 -2.119 -0.113 C6 6UE 20 6UE N1 N3 N 0 1 Y N N -17.547 0.468 -24.936 -4.723 0.886 -0.325 N1 6UE 21 6UE C1 C18 C 0 1 Y N N -16.355 0.995 -25.409 -4.663 2.161 -0.644 C1 6UE 22 6UE C C19 C 0 1 N N N -16.406 2.404 -25.936 -5.936 2.886 -0.998 C 6UE 23 6UE N3 N4 N 0 1 N N N -16.872 -5.233 -24.089 1.069 -0.158 -0.051 N3 6UE 24 6UE C23 C20 C 0 1 Y N N -19.649 -8.753 -21.458 5.262 -2.873 -0.617 C23 6UE 25 6UE C24 C21 C 0 1 Y N N -19.020 -9.295 -22.605 5.414 -1.643 -0.012 C24 6UE 26 6UE C19 C22 C 0 1 Y N N -18.401 -8.417 -23.498 4.395 -0.693 -0.098 C19 6UE 27 6UE C17 C23 C 0 1 Y N N -17.294 -9.837 -25.418 5.186 1.438 1.210 C17 6UE 28 6UE C16 C24 C 0 1 Y N N -16.563 -9.730 -26.646 4.848 2.718 1.600 C16 6UE 29 6UE C14 C25 C 0 1 Y N N -16.511 -7.268 -26.473 2.737 2.514 0.483 C14 6UE 30 6UE H1 H1 H 0 1 N N N -14.201 -1.519 -25.096 -1.452 2.781 -0.395 H1 6UE 31 6UE H2 H2 H 0 1 N N N -22.189 -1.143 -24.345 -2.076 -4.146 -0.130 H2 6UE 32 6UE H3 H3 H 0 1 N N N -19.966 -3.121 -21.182 -5.564 -3.365 2.199 H3 6UE 33 6UE H4 H4 H 0 1 N N N -17.826 -2.357 -22.202 -5.450 -0.984 1.589 H4 6UE 34 6UE H5 H5 H 0 1 N N N -18.649 -5.818 -24.988 2.118 0.581 -1.721 H5 6UE 35 6UE H6 H6 H 0 1 N N N -15.622 -8.419 -28.092 3.368 4.259 1.546 H6 6UE 36 6UE H7 H7 H 0 1 N N N -18.977 -5.388 -21.920 2.183 -2.468 -1.941 H7 6UE 37 6UE H8 H8 H 0 1 N N N -20.109 -6.963 -20.311 3.989 -4.135 -1.782 H8 6UE 38 6UE H9 H9 H 0 1 N N N -15.704 -3.192 -23.332 -1.214 -0.479 0.991 H9 6UE 39 6UE H10 H10 H 0 1 N N N -22.137 -2.511 -22.255 -3.876 -4.939 1.349 H10 6UE 40 6UE H11 H11 H 0 1 N N N -20.061 -0.384 -25.391 -1.954 -1.772 -0.763 H11 6UE 41 6UE H12 H12 H 0 1 N N N -15.411 2.695 -26.304 -6.117 2.800 -2.070 H12 6UE 42 6UE H13 H13 H 0 1 N N N -17.132 2.461 -26.760 -6.769 2.445 -0.452 H13 6UE 43 6UE H14 H14 H 0 1 N N N -16.712 3.086 -25.129 -5.842 3.938 -0.730 H14 6UE 44 6UE H15 H15 H 0 1 N N N -16.132 -5.399 -23.438 1.046 -0.903 0.569 H15 6UE 45 6UE H16 H16 H 0 1 N N N -20.148 -9.414 -20.765 6.052 -3.607 -0.550 H16 6UE 46 6UE H17 H17 H 0 1 N N N -19.019 -10.360 -22.785 6.321 -1.415 0.528 H17 6UE 47 6UE H18 H18 H 0 1 N N N -17.578 -10.802 -25.025 6.141 1.021 1.495 H18 6UE 48 6UE H19 H19 H 0 1 N N N -16.302 -10.628 -27.186 5.540 3.301 2.189 H19 6UE 49 6UE H20 H20 H 0 1 N N N -16.212 -6.303 -26.855 1.784 2.937 0.201 H20 6UE 50 # 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 6UE C15 C16 DOUB Y N 1 6UE C15 C14 SING Y N 2 6UE C16 C17 SING Y N 3 6UE C14 C13 DOUB Y N 4 6UE C C1 SING N N 5 6UE O C11 DOUB N N 6 6UE N C1 DOUB Y N 7 6UE N C2 SING Y N 8 6UE C17 C18 DOUB Y N 9 6UE C1 N1 SING Y N 10 6UE C13 C18 SING Y N 11 6UE C13 C12 SING N N 12 6UE C2 C3 DOUB Y N 13 6UE N1 C4 DOUB Y N 14 6UE C18 C19 SING N N 15 6UE C11 N2 SING N N 16 6UE C11 N3 SING N N 17 6UE C3 C4 SING Y N 18 6UE C3 N2 SING N N 19 6UE C4 C5 SING N N 20 6UE C6 C7 DOUB Y N 21 6UE C6 C5 SING Y N 22 6UE C12 N3 SING N N 23 6UE C12 C20 SING N N 24 6UE C7 C8 SING Y N 25 6UE C5 C10 DOUB Y N 26 6UE C19 C20 DOUB Y N 27 6UE C19 C24 SING Y N 28 6UE C20 C21 SING Y N 29 6UE C8 C9 DOUB Y N 30 6UE C10 C9 SING Y N 31 6UE C24 C23 DOUB Y N 32 6UE C21 C22 DOUB Y N 33 6UE C23 C22 SING Y N 34 6UE C2 H1 SING N N 35 6UE C7 H2 SING N N 36 6UE C9 H3 SING N N 37 6UE C10 H4 SING N N 38 6UE C12 H5 SING N N 39 6UE C15 H6 SING N N 40 6UE C21 H7 SING N N 41 6UE C22 H8 SING N N 42 6UE N2 H9 SING N N 43 6UE C8 H10 SING N N 44 6UE C6 H11 SING N N 45 6UE C H12 SING N N 46 6UE C H13 SING N N 47 6UE C H14 SING N N 48 6UE N3 H15 SING N N 49 6UE C23 H16 SING N N 50 6UE C24 H17 SING N N 51 6UE C17 H18 SING N N 52 6UE C16 H19 SING N N 53 6UE C14 H20 SING N N 54 # 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 6UE InChI InChI 1.03 "InChI=1S/C25H20N4O/c1-16-26-15-22(23(27-16)17-9-3-2-4-10-17)28-25(30)29-24-20-13-7-5-11-18(20)19-12-6-8-14-21(19)24/h2-15,24H,1H3,(H2,28,29,30)" 6UE InChIKey InChI 1.03 PKOROKYRNIDSPX-UHFFFAOYSA-N 6UE SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(NC(=O)N[C@H]2c3ccccc3c4ccccc24)c(n1)c5ccccc5" 6UE SMILES CACTVS 3.385 "Cc1ncc(NC(=O)N[CH]2c3ccccc3c4ccccc24)c(n1)c5ccccc5" 6UE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)NC3c4ccccc4-c5c3cccc5" 6UE SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)NC3c4ccccc4-c5c3cccc5" # 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 6UE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)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 6UE "Create component" 2016-06-27 RCSB 6UE "Initial release" 2016-12-28 RCSB #