data_6OW # _chem_comp.id 6OW _chem_comp.name "2,7-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 6OW _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 5K01 _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 6OW C4 C1 C 0 1 Y N N 18.326 17.052 18.194 0.461 1.822 -0.119 C4 6OW 1 6OW C5 C2 C 0 1 Y N N 19.997 16.810 19.579 -1.527 0.949 -0.046 C5 6OW 2 6OW C6 C3 C 0 1 Y N N 20.626 14.575 19.315 -1.078 -1.380 0.088 C6 6OW 3 6OW C7 C4 C 0 1 Y N N 18.101 13.250 17.693 2.218 -1.407 -0.734 C7 6OW 4 6OW C10 C5 C 0 1 N N N 17.184 17.672 17.409 1.566 2.843 -0.186 C10 6OW 5 6OW C13 C6 C 0 1 Y N N 17.547 12.623 16.557 3.527 -1.764 -0.413 C13 6OW 6 6OW C15 C7 C 0 1 Y N N 21.855 15.964 20.875 -3.339 -0.608 0.067 C15 6OW 7 6OW C1 C8 C 0 1 Y N N 18.785 15.730 18.116 0.627 0.456 -0.040 C1 6OW 8 6OW N2 N1 N 0 1 Y N N 19.835 15.633 19.008 -0.636 -0.092 0.006 N2 6OW 9 6OW C3 C9 C 0 1 Y N N 18.266 14.603 17.285 1.905 -0.274 -0.011 C3 6OW 10 6OW N8 N2 N 0 1 Y N N 17.856 14.703 16.040 3.003 0.041 0.736 N8 6OW 11 6OW N9 N3 N 0 1 Y N N 19.089 17.691 19.084 -0.843 2.085 -0.120 N9 6OW 12 6OW C11 C10 C 0 1 Y N N 21.016 17.044 20.530 -2.909 0.681 -0.014 C11 6OW 13 6OW C12 C11 C 0 1 Y N N 21.666 14.711 20.241 -2.401 -1.651 0.118 C12 6OW 14 6OW N14 N4 N 0 1 Y N N 17.436 13.544 15.603 3.994 -0.908 0.461 N14 6OW 15 6OW C16 C12 C 0 1 N N N 22.932 16.142 21.893 -4.814 -0.914 0.102 C16 6OW 16 6OW H61 H1 H 0 1 N N N 20.452 13.620 18.841 -0.365 -2.189 0.128 H61 6OW 17 6OW H71 H2 H 0 1 N N N 18.343 12.807 18.648 1.569 -1.921 -1.427 H71 6OW 18 6OW H101 H3 H 0 0 N N N 17.081 18.731 17.686 1.843 3.146 0.824 H101 6OW 19 6OW H102 H4 H 0 0 N N N 17.394 17.594 16.332 2.433 2.409 -0.685 H102 6OW 20 6OW H103 H5 H 0 0 N N N 16.249 17.140 17.640 1.224 3.714 -0.745 H103 6OW 21 6OW H131 H6 H 0 0 N N N 17.264 11.584 16.476 4.067 -2.608 -0.817 H131 6OW 22 6OW H1 H7 H 0 1 N N N 17.864 15.546 15.503 3.083 0.790 1.347 H1 6OW 23 6OW H111 H8 H 0 0 N N N 21.148 18.018 20.978 -3.622 1.492 -0.054 H111 6OW 24 6OW H121 H9 H 0 0 N N N 22.313 13.876 20.468 -2.738 -2.675 0.182 H121 6OW 25 6OW H161 H10 H 0 0 N N N 23.859 16.463 21.395 -5.181 -1.048 -0.915 H161 6OW 26 6OW H162 H11 H 0 0 N N N 22.624 16.906 22.622 -4.982 -1.827 0.673 H162 6OW 27 6OW H163 H12 H 0 0 N N N 23.106 15.188 22.413 -5.345 -0.087 0.574 H163 6OW 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 6OW N14 N8 SING Y N 1 6OW N14 C13 DOUB Y N 2 6OW N8 C3 SING Y N 3 6OW C13 C7 SING Y N 4 6OW C3 C7 DOUB Y N 5 6OW C3 C1 SING N N 6 6OW C10 C4 SING N N 7 6OW C1 C4 DOUB Y N 8 6OW C1 N2 SING Y N 9 6OW C4 N9 SING Y N 10 6OW N2 C6 SING Y N 11 6OW N2 C5 SING Y N 12 6OW N9 C5 DOUB Y N 13 6OW C6 C12 DOUB Y N 14 6OW C5 C11 SING Y N 15 6OW C12 C15 SING Y N 16 6OW C11 C15 DOUB Y N 17 6OW C15 C16 SING N N 18 6OW C6 H61 SING N N 19 6OW C7 H71 SING N N 20 6OW C10 H101 SING N N 21 6OW C10 H102 SING N N 22 6OW C10 H103 SING N N 23 6OW C13 H131 SING N N 24 6OW N8 H1 SING N N 25 6OW C11 H111 SING N N 26 6OW C12 H121 SING N N 27 6OW C16 H161 SING N N 28 6OW C16 H162 SING N N 29 6OW C16 H163 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 6OW SMILES ACDLabs 12.01 "c2(nc1cc(C)ccn1c2c3ccnn3)C" 6OW InChI InChI 1.03 "InChI=1S/C12H12N4/c1-8-4-6-16-11(7-8)14-9(2)12(16)10-3-5-13-15-10/h3-7H,1-2H3,(H,13,15)" 6OW InChIKey InChI 1.03 ZNRUSTFXUSPVPD-UHFFFAOYSA-N 6OW SMILES_CANONICAL CACTVS 3.385 "Cc1ccn2c(c1)nc(C)c2c3[nH]ncc3" 6OW SMILES CACTVS 3.385 "Cc1ccn2c(c1)nc(C)c2c3[nH]ncc3" 6OW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccn2c(c1)nc(c2c3ccn[nH]3)C" 6OW SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccn2c(c1)nc(c2c3ccn[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 6OW "SYSTEMATIC NAME" ACDLabs 12.01 "2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine" 6OW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,7-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 6OW "Create component" 2016-05-17 EBI 6OW "Initial release" 2016-09-07 RCSB #