data_EHQ # _chem_comp.id EHQ _chem_comp.name "3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2019-06-21 _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 240.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHQ _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 6G25 _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 EHQ C5 C1 C 0 1 Y N N -5.737 7.350 -21.915 2.566 -0.695 -0.485 C5 EHQ 1 EHQ C8 C2 C 0 1 Y N N -3.704 8.065 -22.383 1.048 -1.370 0.947 C8 EHQ 2 EHQ C10 C3 C 0 1 Y N N -3.235 6.935 -17.922 -0.612 2.788 0.028 C10 EHQ 3 EHQ N12 N1 N 0 1 Y N N -1.874 11.720 -19.416 -3.616 -1.343 -0.586 N12 EHQ 4 EHQ C13 C4 C 0 1 N N N -6.978 6.747 -21.293 3.427 0.087 -1.443 C13 EHQ 5 EHQ C15 C5 C 0 1 Y N N -1.087 10.752 -18.955 -2.574 -1.375 -1.395 C15 EHQ 6 EHQ C17 C6 C 0 1 Y N N -1.567 9.470 -18.765 -1.531 -0.487 -1.242 C17 EHQ 7 EHQ N9 N2 N 0 1 Y N N -3.780 5.771 -18.215 0.614 3.308 0.231 N9 EHQ 8 EHQ C18 C7 C 0 1 Y N N -3.676 10.221 -19.650 -2.710 0.454 0.624 C18 EHQ 9 EHQ C11 C8 C 0 1 Y N N -2.893 9.185 -19.122 -1.588 0.456 -0.211 C11 EHQ 10 EHQ C1 C9 C 0 1 Y N N -4.065 7.068 -20.004 0.882 1.122 0.174 C1 EHQ 11 EHQ C14 C10 C 0 1 N N N -2.241 8.422 -22.311 -0.125 -1.440 1.890 C14 EHQ 12 EHQ C2 C11 C 0 1 Y N N -4.489 7.483 -21.355 1.477 -0.237 0.200 C2 EHQ 13 EHQ C16 C12 C 0 1 Y N N -3.138 11.494 -19.760 -3.709 -0.470 0.400 C16 EHQ 14 EHQ N7 N3 N 0 1 Y N N -4.279 5.828 -19.508 1.533 2.255 0.320 N7 EHQ 15 EHQ C3 C13 C 0 1 Y N N -3.385 7.792 -19.028 -0.490 1.430 -0.008 C3 EHQ 16 EHQ N4 N4 N 0 1 Y N N -4.502 8.210 -23.398 1.865 -2.336 0.646 N4 EHQ 17 EHQ O6 O1 O 0 1 Y N N -5.636 7.819 -23.154 2.712 -1.982 -0.140 O6 EHQ 18 EHQ H1 H1 H 0 1 N N N -2.754 7.189 -16.989 -1.530 3.347 -0.082 H1 EHQ 19 EHQ H2 H2 H 0 1 N N N -7.797 6.754 -22.027 4.243 0.559 -0.896 H2 EHQ 20 EHQ H3 H3 H 0 1 N N N -6.768 5.711 -20.987 3.836 -0.585 -2.197 H3 EHQ 21 EHQ H4 H4 H 0 1 N N N -7.271 7.338 -20.412 2.824 0.855 -1.929 H4 EHQ 22 EHQ H5 H5 H 0 1 N N N -0.055 10.972 -18.725 -2.539 -2.107 -2.189 H5 EHQ 23 EHQ H6 H6 H 0 1 N N N -0.932 8.701 -18.349 -0.681 -0.519 -1.908 H6 EHQ 24 EHQ H7 H7 H 0 1 N N N -3.826 4.979 -17.606 0.825 4.252 0.304 H7 EHQ 25 EHQ H8 H8 H 0 1 N N N -4.690 10.029 -19.968 -2.793 1.166 1.432 H8 EHQ 26 EHQ H9 H9 H 0 1 N N N -1.918 8.842 -23.275 -1.030 -1.673 1.329 H9 EHQ 27 EHQ H10 H10 H 0 1 N N N -2.084 9.166 -21.516 0.052 -2.218 2.633 H10 EHQ 28 EHQ H11 H11 H 0 1 N N N -1.654 7.519 -22.089 -0.246 -0.480 2.392 H11 EHQ 29 EHQ H12 H12 H 0 1 N N N -3.749 12.306 -20.127 -4.580 -0.479 1.038 H12 EHQ 30 # # 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 EHQ N4 O6 SING Y N 1 EHQ N4 C8 DOUB Y N 2 EHQ O6 C5 SING Y N 3 EHQ C8 C14 SING N N 4 EHQ C8 C2 SING Y N 5 EHQ C5 C2 DOUB Y N 6 EHQ C5 C13 SING N N 7 EHQ C2 C1 SING N N 8 EHQ C1 N7 DOUB Y N 9 EHQ C1 C3 SING Y N 10 EHQ C16 C18 DOUB Y N 11 EHQ C16 N12 SING Y N 12 EHQ C18 C11 SING Y N 13 EHQ N7 N9 SING Y N 14 EHQ N12 C15 DOUB Y N 15 EHQ C11 C3 SING N N 16 EHQ C11 C17 DOUB Y N 17 EHQ C3 C10 DOUB Y N 18 EHQ C15 C17 SING Y N 19 EHQ N9 C10 SING Y N 20 EHQ C10 H1 SING N N 21 EHQ C13 H2 SING N N 22 EHQ C13 H3 SING N N 23 EHQ C13 H4 SING N N 24 EHQ C15 H5 SING N N 25 EHQ C17 H6 SING N N 26 EHQ N9 H7 SING N N 27 EHQ C18 H8 SING N N 28 EHQ C14 H9 SING N N 29 EHQ C14 H10 SING N N 30 EHQ C14 H11 SING N N 31 EHQ C16 H12 SING N N 32 # # 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 EHQ InChI InChI 1.03 "InChI=1S/C13H12N4O/c1-8-12(9(2)18-17-8)13-11(7-15-16-13)10-3-5-14-6-4-10/h3-7H,1-2H3,(H,15,16)" EHQ InChIKey InChI 1.03 JYTPHNOPQGAILG-UHFFFAOYSA-N EHQ SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2n[nH]cc2c3ccncc3" EHQ SMILES CACTVS 3.385 "Cc1onc(C)c1c2n[nH]cc2c3ccncc3" EHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2c(c[nH]n2)c3ccncc3" EHQ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2c(c[nH]n2)c3ccncc3" # _pdbx_chem_comp_identifier.comp_id EHQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EHQ "Create component" 2018-03-23 EBI EHQ "Initial release" 2019-06-26 RCSB ##