data_7Z6 # _chem_comp.id 7Z6 _chem_comp.name "5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-05-19 _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 366.804 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Z6 _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 5X4Q _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 7Z6 C4 C1 C 0 1 Y N N 39.875 -6.875 -14.345 1.715 0.228 -0.995 C4 7Z6 1 7Z6 C5 C2 C 0 1 Y N N 40.159 -9.074 -15.283 3.542 -0.376 0.444 C5 7Z6 2 7Z6 C6 C3 C 0 1 Y N N 41.311 -3.164 -12.190 -5.755 3.535 0.035 C6 7Z6 3 7Z6 C7 C4 C 0 1 Y N N 42.402 -5.142 -12.066 -4.935 1.692 -1.078 C7 7Z6 4 7Z6 C8 C5 C 0 1 Y N N 37.655 -9.007 -9.979 -1.500 -3.557 0.074 C8 7Z6 5 7Z6 C10 C6 C 0 1 Y N N 41.663 -5.546 -10.974 -4.603 1.072 0.111 C10 7Z6 6 7Z6 C13 C7 C 0 1 Y N N 37.541 -9.113 -11.353 -0.124 -3.439 0.031 C13 7Z6 7 7Z6 C15 C8 C 0 1 Y N N 39.692 -7.984 -10.217 -1.687 -1.259 0.057 C15 7Z6 8 7Z6 C17 C9 C 0 1 N N N 41.994 -9.239 -17.122 5.313 1.550 0.837 C17 7Z6 9 7Z6 C1 C10 C 0 1 Y N N 40.519 -3.469 -11.102 -5.460 2.973 1.263 C1 7Z6 10 7Z6 C2 C11 C 0 1 Y N N 40.698 -4.687 -10.479 -4.873 1.717 1.308 C2 7Z6 11 7Z6 C3 C12 C 0 1 Y N N 40.869 -6.371 -15.154 2.246 1.492 -1.143 C3 7Z6 12 7Z6 C9 C13 C 0 1 Y N N 41.147 -8.565 -16.094 4.072 0.884 0.289 C9 7Z6 13 7Z6 C11 C14 C 0 1 Y N N 41.485 -7.243 -16.019 3.435 1.833 -0.501 C11 7Z6 14 7Z6 C12 C15 C 0 1 Y N N 39.517 -8.213 -14.405 2.356 -0.712 -0.199 C12 7Z6 15 7Z6 C14 C16 C 0 1 Y N N 38.571 -8.614 -12.134 0.434 -2.159 -0.002 C14 7Z6 16 7Z6 C16 C17 C 0 1 N N N 42.884 -8.115 -17.609 5.268 2.948 0.258 C16 7Z6 17 7Z6 C18 C18 C 0 1 N N N 41.941 -6.886 -10.377 -3.957 -0.289 0.108 C18 7Z6 18 7Z6 N19 N1 N 0 1 Y N N 42.255 -3.969 -12.697 -5.488 2.889 -1.083 N19 7Z6 19 7Z6 N20 N2 N 0 1 Y N N 38.722 -8.440 -9.397 -2.244 -2.460 0.084 N20 7Z6 20 7Z6 N21 N3 N 0 1 Y N N 39.646 -8.052 -11.560 -0.373 -1.103 0.010 N21 7Z6 21 7Z6 N22 N4 N 0 1 N N N 42.500 -6.976 -16.928 4.160 3.028 -0.498 N22 7Z6 22 7Z6 N23 N5 N 0 1 N N N 38.512 -8.683 -13.540 1.810 -1.992 -0.045 N23 7Z6 23 7Z6 N24 N6 N 0 1 N N N 40.818 -7.402 -9.605 -2.500 -0.138 0.067 N24 7Z6 24 7Z6 O25 O1 O 0 1 N N N 43.777 -8.213 -18.441 6.080 3.830 0.441 O25 7Z6 25 7Z6 CL1 CL1 CL 0 0 N N N 36.135 -9.842 -12.044 0.888 -4.850 0.018 CL26 7Z6 26 7Z6 H1 H1 H 0 1 N N N 39.367 -6.219 -13.654 0.793 -0.029 -1.496 H1 7Z6 27 7Z6 H2 H2 H 0 1 N N N 39.890 -10.119 -15.329 4.046 -1.103 1.064 H2 7Z6 28 7Z6 H3 H3 H 0 1 N N N 41.159 -2.207 -12.668 -6.212 4.512 -0.009 H3 7Z6 29 7Z6 H4 H4 H 0 1 N N N 43.154 -5.821 -12.440 -4.728 1.196 -2.015 H4 7Z6 30 7Z6 H5 H5 H 0 1 N N N 36.861 -9.392 -9.356 -1.964 -4.532 0.096 H5 7Z6 31 7Z6 H6 H6 H 0 1 N N N 41.379 -9.641 -17.941 5.277 1.587 1.926 H6 7Z6 32 7Z6 H7 H7 H 0 1 N N N 42.588 -10.051 -16.676 6.207 1.025 0.503 H7 7Z6 33 7Z6 H8 H8 H 0 1 N N N 39.776 -2.770 -10.746 -5.684 3.505 2.176 H8 7Z6 34 7Z6 H9 H9 H 0 1 N N N 40.098 -4.964 -9.624 -4.632 1.254 2.253 H9 7Z6 35 7Z6 H10 H10 H 0 1 N N N 41.154 -5.330 -15.110 1.740 2.220 -1.760 H10 7Z6 36 7Z6 H11 H11 H 0 1 N N N 42.164 -7.594 -11.189 -4.241 -0.829 1.011 H11 7Z6 37 7Z6 H12 H12 H 0 1 N N N 42.815 -6.801 -9.714 -4.288 -0.847 -0.768 H12 7Z6 38 7Z6 H13 H13 H 0 1 N N N 42.903 -6.072 -17.072 3.894 3.824 -0.985 H13 7Z6 39 7Z6 H14 H14 H 0 1 N N N 37.699 -9.095 -13.952 2.395 -2.762 0.031 H14 7Z6 40 7Z6 H15 H15 H 0 1 N N N 41.195 -8.099 -8.995 -2.105 0.748 0.048 H15 7Z6 41 # 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 7Z6 O25 C16 DOUB N N 1 7Z6 C16 C17 SING N N 2 7Z6 C16 N22 SING N N 3 7Z6 C17 C9 SING N N 4 7Z6 N22 C11 SING N N 5 7Z6 C9 C11 SING Y N 6 7Z6 C9 C5 DOUB Y N 7 7Z6 C11 C3 DOUB Y N 8 7Z6 C5 C12 SING Y N 9 7Z6 C3 C4 SING Y N 10 7Z6 C12 C4 DOUB Y N 11 7Z6 C12 N23 SING N N 12 7Z6 N23 C14 SING N N 13 7Z6 N19 C6 DOUB Y N 14 7Z6 N19 C7 SING Y N 15 7Z6 C6 C1 SING Y N 16 7Z6 C14 N21 DOUB Y N 17 7Z6 C14 C13 SING Y N 18 7Z6 C7 C10 DOUB Y N 19 7Z6 CL1 C13 SING N N 20 7Z6 N21 C15 SING Y N 21 7Z6 C13 C8 DOUB Y N 22 7Z6 C1 C2 DOUB Y N 23 7Z6 C10 C2 SING Y N 24 7Z6 C10 C18 SING N N 25 7Z6 C18 N24 SING N N 26 7Z6 C15 N24 SING N N 27 7Z6 C15 N20 DOUB Y N 28 7Z6 C8 N20 SING Y N 29 7Z6 C4 H1 SING N N 30 7Z6 C5 H2 SING N N 31 7Z6 C6 H3 SING N N 32 7Z6 C7 H4 SING N N 33 7Z6 C8 H5 SING N N 34 7Z6 C17 H6 SING N N 35 7Z6 C17 H7 SING N N 36 7Z6 C1 H8 SING N N 37 7Z6 C2 H9 SING N N 38 7Z6 C3 H10 SING N N 39 7Z6 C18 H11 SING N N 40 7Z6 C18 H12 SING N N 41 7Z6 N22 H13 SING N N 42 7Z6 N23 H14 SING N N 43 7Z6 N24 H15 SING N N 44 # 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 7Z6 InChI InChI 1.03 "InChI=1S/C18H15ClN6O/c19-14-10-22-18(21-9-11-2-1-5-20-8-11)25-17(14)23-13-3-4-15-12(6-13)7-16(26)24-15/h1-6,8,10H,7,9H2,(H,24,26)(H2,21,22,23,25)" 7Z6 InChIKey InChI 1.03 MUSYPBPUEKXCSS-UHFFFAOYSA-N 7Z6 SMILES_CANONICAL CACTVS 3.385 "Clc1cnc(NCc2cccnc2)nc1Nc3ccc4NC(=O)Cc4c3" 7Z6 SMILES CACTVS 3.385 "Clc1cnc(NCc2cccnc2)nc1Nc3ccc4NC(=O)Cc4c3" 7Z6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNc2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl" 7Z6 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNc2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl" # 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 7Z6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Z6 "Create component" 2017-02-22 PDBJ 7Z6 "Initial release" 2017-05-24 RCSB #