data_883 # _chem_comp.id 883 _chem_comp.name "1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-01 _chem_comp.pdbx_modified_date 2014-10-24 _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 377.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 883 _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 4P8O _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 883 C1 C1 C 0 1 N N N 11.811 -4.974 -1.630 8.032 2.090 -0.001 C1 883 1 883 C2 C2 C 0 1 N N N 10.313 -4.851 -1.880 6.801 1.181 -0.001 C2 883 2 883 N3 N1 N 0 1 N N N 9.683 -5.813 -0.980 5.588 2.002 0.001 N3 883 3 883 C4 C3 C 0 1 N N N 8.592 -6.545 -1.278 4.376 1.413 0.001 C4 883 4 883 O5 O1 O 0 1 N N N 8.003 -6.418 -2.339 4.289 0.200 -0.000 O5 883 5 883 N6 N2 N 0 1 N N N 8.182 -7.415 -0.332 3.259 2.168 0.002 N6 883 6 883 C7 C4 C 0 1 Y N N 7.135 -8.312 -0.481 2.014 1.563 0.002 C7 883 7 883 N8 N3 N 0 1 Y N N 7.083 -9.471 0.110 0.870 2.198 0.002 N8 883 8 883 C9 C5 C 0 1 Y N N 5.931 -10.122 -0.211 -0.149 1.298 0.002 C9 883 9 883 C10 C6 C 0 1 Y N N 5.382 -11.367 0.154 -1.539 1.427 0.002 C10 883 10 883 C11 C7 C 0 1 Y N N 4.154 -11.774 -0.372 -2.341 0.293 0.001 C11 883 11 883 C12 C8 C 0 1 Y N N 3.466 -10.923 -1.254 -1.766 -0.978 0.000 C12 883 12 883 C13 C9 C 0 1 Y N N 3.998 -9.684 -1.633 -0.384 -1.119 0.001 C13 883 13 883 C14 C10 C 0 1 Y N N 3.235 -8.788 -2.536 0.226 -2.470 0.000 C14 883 14 883 N15 N4 N 0 1 Y N N 3.805 -7.662 -2.993 -0.563 -3.536 -0.001 N15 883 15 883 C16 C11 C 0 1 Y N N 3.140 -6.839 -3.811 -0.051 -4.755 -0.001 C16 883 16 883 C17 C12 C 0 1 Y N N 1.821 -7.144 -4.182 1.327 -4.910 -0.001 C17 883 17 883 C18 C13 C 0 1 Y N N 1.257 -8.331 -3.681 2.123 -3.774 0.000 C18 883 18 883 N19 N5 N 0 1 Y N N 1.977 -9.113 -2.868 1.548 -2.584 -0.005 N19 883 19 883 C20 C14 C 0 1 Y N N 5.244 -9.285 -1.110 0.431 0.019 0.001 C20 883 20 883 N21 N6 N 0 1 Y N N 6.039 -8.168 -1.269 1.797 0.215 -0.004 N21 883 21 883 C23 C15 C 0 1 Y N N 3.578 -13.096 0.001 -3.818 0.434 0.001 C23 883 22 883 C24 C16 C 0 1 Y N N 4.368 -14.253 -0.059 -4.637 -0.693 0.005 C24 883 23 883 N25 N7 N 0 1 Y N N 3.883 -15.439 0.299 -5.949 -0.570 0.005 N25 883 24 883 C26 C17 C 0 1 Y N N 2.635 -15.603 0.699 -6.538 0.609 0.001 C26 883 25 883 C27 C18 C 0 1 Y N N 1.779 -14.519 0.751 -5.794 1.778 -0.003 C27 883 26 883 F28 F1 F 0 1 N N N 0.521 -14.707 1.206 -6.411 2.980 -0.008 F28 883 27 883 C29 C19 C 0 1 Y N N 2.241 -13.241 0.420 -4.410 1.700 0.001 C29 883 28 883 H1 H1 H 0 1 N N N 12.351 -4.271 -2.281 8.018 2.720 -0.890 H1 883 29 883 H2 H2 H 0 1 N N N 12.027 -4.739 -0.577 8.019 2.719 0.890 H2 883 30 883 H3 H3 H 0 1 N N N 12.136 -6.001 -1.851 8.935 1.480 -0.001 H3 883 31 883 H4 H4 H 0 1 N N N 9.969 -3.831 -1.654 6.814 0.553 -0.891 H4 883 32 883 H5 H5 H 0 1 N N N 10.077 -5.094 -2.927 6.815 0.552 0.889 H5 883 33 883 H6 H6 H 0 1 N N N 10.092 -5.938 -0.076 5.657 2.970 0.001 H6 883 34 883 H7 H7 H 0 1 N N N 8.669 -7.413 0.541 3.328 3.136 0.002 H7 883 35 883 H9 H9 H 0 1 N N N 5.912 -12.008 0.842 -1.990 2.408 0.003 H9 883 36 883 H10 H10 H 0 1 N N N 2.508 -11.231 -1.647 -2.397 -1.855 -0.000 H10 883 37 883 H11 H11 H 0 1 N N N 3.616 -5.944 -4.184 -0.698 -5.620 -0.002 H11 883 38 883 H12 H12 H 0 1 N N N 1.258 -6.489 -4.830 1.772 -5.894 -0.001 H12 883 39 883 H13 H13 H 0 1 N N N 0.249 -8.610 -3.951 3.199 -3.861 0.001 H13 883 40 883 H14 H14 H 0 1 N N N 5.842 -7.387 -1.862 2.477 -0.476 -0.009 H14 883 41 883 H15 H15 H 0 1 N N N 5.389 -14.180 -0.402 -4.192 -1.677 0.008 H15 883 42 883 H16 H16 H 0 1 N N N 2.284 -16.583 0.985 -7.616 0.665 0.001 H16 883 43 883 H17 H17 H 0 1 N N N 1.587 -12.384 0.484 -3.805 2.594 0.002 H17 883 44 # 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 883 C17 C16 DOUB Y N 1 883 C17 C18 SING Y N 2 883 C16 N15 SING Y N 3 883 C18 N19 DOUB Y N 4 883 N15 C14 DOUB Y N 5 883 N19 C14 SING Y N 6 883 C14 C13 SING N N 7 883 O5 C4 DOUB N N 8 883 C2 C1 SING N N 9 883 C2 N3 SING N N 10 883 C13 C12 DOUB Y N 11 883 C13 C20 SING Y N 12 883 C4 N3 SING N N 13 883 C4 N6 SING N N 14 883 N21 C20 SING Y N 15 883 N21 C7 SING Y N 16 883 C12 C11 SING Y N 17 883 C20 C9 DOUB Y N 18 883 C7 N6 SING N N 19 883 C7 N8 DOUB Y N 20 883 C11 C23 SING N N 21 883 C11 C10 DOUB Y N 22 883 C9 N8 SING Y N 23 883 C9 C10 SING Y N 24 883 C24 C23 DOUB Y N 25 883 C24 N25 SING Y N 26 883 C23 C29 SING Y N 27 883 N25 C26 DOUB Y N 28 883 C29 C27 DOUB Y N 29 883 C26 C27 SING Y N 30 883 C27 F28 SING N N 31 883 C1 H1 SING N N 32 883 C1 H2 SING N N 33 883 C1 H3 SING N N 34 883 C2 H4 SING N N 35 883 C2 H5 SING N N 36 883 N3 H6 SING N N 37 883 N6 H7 SING N N 38 883 C10 H9 SING N N 39 883 C12 H10 SING N N 40 883 C16 H11 SING N N 41 883 C17 H12 SING N N 42 883 C18 H13 SING N N 43 883 N21 H14 SING N N 44 883 C24 H15 SING N N 45 883 C26 H16 SING N N 46 883 C29 H17 SING N N 47 # 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 883 SMILES ACDLabs 12.01 "Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c1)c2ncccn2)cnc4" 883 InChI InChI 1.03 "InChI=1S/C19H16FN7O/c1-2-22-19(28)27-18-25-15-8-11(12-6-13(20)10-21-9-12)7-14(16(15)26-18)17-23-4-3-5-24-17/h3-10H,2H2,1H3,(H3,22,25,26,27,28)" 883 InChIKey InChI 1.03 FKCGKEHVIVGGDU-UHFFFAOYSA-N 883 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc(F)c4)n1" 883 SMILES CACTVS 3.385 "CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc(F)c4)n1" 883 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCNC(=O)Nc1[nH]c2c(cc(cc2n1)c3cc(cnc3)F)c4ncccn4" 883 SMILES "OpenEye OEToolkits" 1.9.2 "CCNC(=O)Nc1[nH]c2c(cc(cc2n1)c3cc(cnc3)F)c4ncccn4" # 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 883 "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea" 883 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-ethyl-3-[5-(5-fluoranylpyridin-3-yl)-7-pyrimidin-2-yl-1H-benzimidazol-2-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 883 "Create component" 2014-04-01 RCSB 883 "Modify descriptor" 2014-09-05 RCSB 883 "Initial release" 2014-10-29 RCSB #