data_8G6 # _chem_comp.id 8G6 _chem_comp.name "7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-03 _chem_comp.pdbx_modified_date 2018-03-09 _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 243.692 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8G6 _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 5XUJ _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 8G6 C10 C1 C 0 1 Y N N 14.907 2.802 55.800 -1.455 0.986 -1.014 C10 8G6 1 8G6 C11 C2 C 0 1 Y N N 13.880 2.169 57.869 -1.182 -0.163 1.093 C11 8G6 2 8G6 C14 C3 C 0 1 Y N N 13.843 2.278 55.104 -2.786 0.624 -1.031 C14 8G6 3 8G6 C15 C4 C 0 1 Y N N 12.809 1.646 57.184 -2.513 -0.523 1.062 C15 8G6 4 8G6 C7 C5 C 0 1 Y N N 16.768 3.736 61.395 3.835 -0.784 -0.077 C7 8G6 5 8G6 C5 C6 C 0 1 Y N N 14.930 2.747 57.183 -0.641 0.591 0.049 C5 8G6 6 8G6 C16 C7 C 0 1 Y N N 12.806 1.706 55.809 -3.315 -0.129 0.004 C16 8G6 7 8G6 C9 C8 C 0 1 Y N N 15.507 3.093 61.407 2.949 -1.848 -0.152 C9 8G6 8 8G6 C3 C9 C 0 1 Y N N 17.081 3.870 60.054 3.086 0.382 0.015 C3 8G6 9 8G6 C6 C10 C 0 1 Y N N 17.088 3.809 57.244 1.161 2.293 0.169 C6 8G6 10 8G6 C12 C11 C 0 1 Y N N 18.152 4.364 58.097 2.521 2.617 0.186 C12 8G6 11 8G6 C2 C12 C 0 1 Y N N 16.056 3.307 57.943 0.787 0.969 0.071 C2 8G6 12 8G6 C13 C13 C 0 1 N N N 14.665 2.685 62.537 3.334 -3.301 -0.258 C13 8G6 13 8G6 N4 N1 N 0 1 Y N N 15.090 2.857 60.159 1.720 -1.385 -0.116 N4 8G6 14 8G6 N8 N2 N 0 1 Y N N 18.155 4.403 59.398 3.431 1.673 0.110 N8 8G6 15 8G6 N1 N3 N 0 1 Y N N 16.048 3.330 59.335 1.767 0.009 -0.006 N1 8G6 16 8G6 CL CL1 CL 0 0 N N N 11.461 1.041 54.980 -4.991 -0.580 -0.025 CL 8G6 17 8G6 H1 H1 H 0 1 N N N 15.727 3.258 55.266 -1.042 1.569 -1.824 H1 8G6 18 8G6 H2 H2 H 0 1 N N N 13.900 2.128 58.948 -0.557 -0.471 1.918 H2 8G6 19 8G6 H3 H3 H 0 1 N N N 13.820 2.314 54.025 -3.416 0.928 -1.853 H3 8G6 20 8G6 H4 H4 H 0 1 N N N 11.984 1.196 57.716 -2.930 -1.113 1.864 H4 8G6 21 8G6 H5 H5 H 0 1 N N N 17.356 4.052 62.244 4.913 -0.850 -0.084 H5 8G6 22 8G6 H6 H6 H 0 1 N N N 17.132 3.806 56.165 0.414 3.070 0.232 H6 8G6 23 8G6 H7 H7 H 0 1 N N N 19.013 4.779 57.595 2.826 3.651 0.262 H7 8G6 24 8G6 H8 H8 H 0 1 N N N 13.748 2.210 62.159 3.428 -3.726 0.741 H8 8G6 25 8G6 H9 H9 H 0 1 N N N 15.216 1.969 63.165 2.565 -3.841 -0.811 H9 8G6 26 8G6 H10 H10 H 0 1 N N N 14.400 3.570 63.135 4.286 -3.388 -0.781 H10 8G6 27 # 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 8G6 CL C16 SING N N 1 8G6 C14 C10 DOUB Y N 2 8G6 C14 C16 SING Y N 3 8G6 C10 C5 SING Y N 4 8G6 C16 C15 DOUB Y N 5 8G6 C5 C11 DOUB Y N 6 8G6 C5 C2 SING N N 7 8G6 C15 C11 SING Y N 8 8G6 C6 C2 DOUB Y N 9 8G6 C6 C12 SING Y N 10 8G6 C2 N1 SING Y N 11 8G6 C12 N8 DOUB Y N 12 8G6 N1 C3 SING Y N 13 8G6 N1 N4 SING Y N 14 8G6 N8 C3 SING Y N 15 8G6 C3 C7 DOUB Y N 16 8G6 N4 C9 DOUB Y N 17 8G6 C7 C9 SING Y N 18 8G6 C9 C13 SING N N 19 8G6 C10 H1 SING N N 20 8G6 C11 H2 SING N N 21 8G6 C14 H3 SING N N 22 8G6 C15 H4 SING N N 23 8G6 C7 H5 SING N N 24 8G6 C6 H6 SING N N 25 8G6 C12 H7 SING N N 26 8G6 C13 H8 SING N N 27 8G6 C13 H9 SING N N 28 8G6 C13 H10 SING N N 29 # 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 8G6 InChI InChI 1.03 "InChI=1S/C13H10ClN3/c1-9-8-13-15-7-6-12(17(13)16-9)10-2-4-11(14)5-3-10/h2-8H,1H3" 8G6 InChIKey InChI 1.03 RHYMWBGMRPCLAC-UHFFFAOYSA-N 8G6 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nccc(n2n1)c3ccc(Cl)cc3" 8G6 SMILES CACTVS 3.385 "Cc1cc2nccc(n2n1)c3ccc(Cl)cc3" 8G6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2nccc(n2n1)c3ccc(cc3)Cl" 8G6 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2nccc(n2n1)c3ccc(cc3)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 8G6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8G6 "Create component" 2017-07-03 PDBJ 8G6 "Initial release" 2018-03-14 RCSB #