data_6P4 # _chem_comp.id 6P4 _chem_comp.name "2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-17 _chem_comp.pdbx_modified_date 2016-09-02 _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 212.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6P4 _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 5K03 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6P4 C10 C1 C 0 1 Y N N 18.104 13.270 17.663 1.941 -1.460 -0.755 C10 6P4 1 6P4 C13 C2 C 0 1 Y N N 21.662 16.280 20.750 -3.501 -0.095 0.046 C13 6P4 2 6P4 C15 C3 C 0 1 Y N N 17.570 12.530 16.622 3.206 -1.957 -0.441 C15 6P4 3 6P4 N1 N1 N 0 1 Y N N 19.686 15.727 18.870 -0.759 0.137 0.001 N1 6P4 4 6P4 C2 C4 C 0 1 Y N N 18.611 15.761 17.958 0.554 0.551 -0.034 C2 6P4 5 6P4 C3 C5 C 0 1 Y N N 19.787 17.017 19.420 -1.536 1.265 -0.032 C3 6P4 6 6P4 C4 C6 C 0 1 Y N N 20.553 14.707 19.244 -1.334 -1.099 0.062 C4 6P4 7 6P4 C5 C7 C 0 1 Y N N 18.151 14.629 17.206 1.749 -0.309 -0.018 C5 6P4 8 6P4 C6 C8 C 0 1 Y N N 18.107 17.068 18.004 0.532 1.927 -0.097 C6 6P4 9 6P4 N7 N2 N 0 1 Y N N 18.829 17.838 18.902 -0.738 2.325 -0.091 N7 6P4 10 6P4 C8 C9 C 0 1 Y N N 20.820 17.280 20.379 -2.939 1.143 -0.009 C8 6P4 11 6P4 C9 C10 C 0 1 Y N N 21.537 14.974 20.176 -2.677 -1.232 0.085 C9 6P4 12 6P4 N11 N3 N 0 1 Y N N 17.642 14.724 15.946 2.875 -0.120 0.730 N11 6P4 13 6P4 C12 C11 C 0 1 N N N 16.969 17.612 17.222 1.738 2.828 -0.152 C12 6P4 14 6P4 C14 C12 C 0 1 N N N 22.502 13.904 20.611 -3.295 -2.605 0.153 C14 6P4 15 6P4 N16 N4 N 0 1 Y N N 17.300 13.430 15.618 3.761 -1.165 0.441 N16 6P4 16 6P4 H1 H1 H 0 1 N N N 18.422 12.899 18.626 1.241 -1.895 -1.452 H1 6P4 17 6P4 H2 H2 H 0 1 N N N 22.431 16.472 21.483 -4.575 -0.203 0.064 H2 6P4 18 6P4 H3 H3 H 0 1 N N N 17.400 11.464 16.602 3.654 -2.847 -0.857 H3 6P4 19 6P4 H4 H4 H 0 1 N N N 20.459 13.721 18.813 -0.709 -1.979 0.088 H4 6P4 20 6P4 H5 H5 H 0 1 N N N 20.928 18.267 20.804 -3.563 2.024 -0.035 H5 6P4 21 6P4 H6 H6 H 0 1 N N N 17.540 15.546 15.386 3.034 0.610 1.349 H6 6P4 22 6P4 H7 H7 H 0 1 N N N 16.821 18.672 17.477 2.017 2.999 -1.192 H7 6P4 23 6P4 H8 H8 H 0 1 N N N 17.186 17.520 16.147 1.503 3.781 0.322 H8 6P4 24 6P4 H9 H9 H 0 1 N N N 16.056 17.047 17.462 2.569 2.357 0.374 H9 6P4 25 6P4 H10 H10 H 0 1 N N N 23.385 13.917 19.955 -3.431 -2.891 1.196 H10 6P4 26 6P4 H11 H11 H 0 1 N N N 22.814 14.092 21.649 -4.262 -2.593 -0.350 H11 6P4 27 6P4 H12 H12 H 0 1 N N N 22.012 12.921 20.548 -2.639 -3.323 -0.339 H12 6P4 28 # 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 6P4 N16 N11 SING Y N 1 6P4 N16 C15 DOUB Y N 2 6P4 N11 C5 SING Y N 3 6P4 C15 C10 SING Y N 4 6P4 C5 C10 DOUB Y N 5 6P4 C5 C2 SING N N 6 6P4 C12 C6 SING N N 7 6P4 C2 C6 DOUB Y N 8 6P4 C2 N1 SING Y N 9 6P4 C6 N7 SING Y N 10 6P4 N1 C4 SING Y N 11 6P4 N1 C3 SING Y N 12 6P4 N7 C3 DOUB Y N 13 6P4 C4 C9 DOUB Y N 14 6P4 C3 C8 SING Y N 15 6P4 C9 C14 SING N N 16 6P4 C9 C13 SING Y N 17 6P4 C8 C13 DOUB Y N 18 6P4 C10 H1 SING N N 19 6P4 C13 H2 SING N N 20 6P4 C15 H3 SING N N 21 6P4 C4 H4 SING N N 22 6P4 C8 H5 SING N N 23 6P4 N11 H6 SING N N 24 6P4 C12 H7 SING N N 25 6P4 C12 H8 SING N N 26 6P4 C12 H9 SING N N 27 6P4 C14 H10 SING N N 28 6P4 C14 H11 SING N N 29 6P4 C14 H12 SING N N 30 # 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 6P4 SMILES ACDLabs 12.01 "c1cnnc1c3n2cc(ccc2nc3C)C" 6P4 InChI InChI 1.03 "InChI=1S/C12H12N4/c1-8-3-4-11-14-9(2)12(16(11)7-8)10-5-6-13-15-10/h3-7H,1-2H3,(H,13,15)" 6P4 InChIKey InChI 1.03 FLABUTFVIDAMFH-UHFFFAOYSA-N 6P4 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2nc(C)c(n2c1)c3[nH]ncc3" 6P4 SMILES CACTVS 3.385 "Cc1ccc2nc(C)c(n2c1)c3[nH]ncc3" 6P4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc2nc(c(n2c1)c3ccn[nH]3)C" 6P4 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc2nc(c(n2c1)c3ccn[nH]3)C" # 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 6P4 "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine" 6P4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,6-dimethyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6P4 "Create component" 2016-05-17 EBI 6P4 "Initial release" 2016-09-07 RCSB #