data_HR5 # _chem_comp.id HR5 _chem_comp.name "~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-17 _chem_comp.pdbx_modified_date 2019-01-18 _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 207.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HR5 _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 6Q8Z _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 HR5 N1 N1 N 0 1 Y N N 11.114 8.514 97.666 3.589 -0.592 -0.017 N1 HR5 1 HR5 C4 C1 C 0 1 N N N 12.383 9.120 97.221 5.045 -0.476 -0.127 C4 HR5 2 HR5 C5 C2 C 0 1 N N N 7.681 7.192 97.360 0.179 0.639 0.071 C5 HR5 3 HR5 C6 C3 C 0 1 N N N 5.626 7.533 95.898 -2.252 0.726 0.220 C6 HR5 4 HR5 C7 C4 C 0 1 N N N 5.667 7.254 94.372 -3.417 -0.248 0.408 C7 HR5 5 HR5 C8 C5 C 0 1 N N N 4.328 6.760 93.734 -4.787 0.442 0.504 C8 HR5 6 HR5 C10 C6 C 0 1 N N N 5.626 8.446 93.373 -3.911 -0.879 -0.905 C10 HR5 7 HR5 O O1 O 0 1 N N N 7.234 6.214 97.901 0.184 1.847 -0.068 O HR5 8 HR5 N2 N2 N 0 1 N N N 6.999 7.866 96.359 -0.989 -0.017 0.223 N2 HR5 9 HR5 C9 C7 C 0 1 N N N 4.816 7.479 92.459 -5.339 -0.708 -0.355 C9 HR5 10 HR5 C2 C8 C 0 1 Y N N 9.030 7.688 97.689 1.450 -0.108 0.075 C2 HR5 11 HR5 C3 C9 C 0 1 Y N N 9.700 7.457 98.929 1.601 -1.505 0.225 C3 HR5 12 HR5 N N3 N 0 1 Y N N 10.970 7.973 98.878 2.875 -1.780 0.174 N HR5 13 HR5 C1 C10 C 0 1 Y N N 9.947 8.374 96.914 2.714 0.425 -0.077 C1 HR5 14 HR5 C C11 C 0 1 N N N 9.828 8.911 95.624 3.051 1.881 -0.274 C HR5 15 HR5 H1 H1 H 0 1 N N N 13.129 9.043 98.026 5.339 -0.570 -1.172 H1 HR5 16 HR5 H2 H2 H 0 1 N N N 12.749 8.590 96.329 5.362 0.495 0.254 H2 HR5 17 HR5 H3 H3 H 0 1 N N N 12.217 10.179 96.976 5.517 -1.266 0.456 H3 HR5 18 HR5 H4 H4 H 0 1 N N N 4.952 8.378 96.102 -2.364 1.247 -0.731 H4 HR5 19 HR5 H5 H5 H 0 1 N N N 5.264 6.640 96.428 -2.249 1.451 1.034 H5 HR5 20 HR5 H6 H6 H 0 1 N N N 6.490 6.567 94.124 -3.237 -0.975 1.201 H6 HR5 21 HR5 H7 H7 H 0 1 N N N 3.415 7.176 94.184 -5.194 0.466 1.515 H7 HR5 22 HR5 H8 H8 H 0 1 N N N 4.228 5.668 93.645 -4.823 1.413 0.010 H8 HR5 23 HR5 H9 H9 H 0 1 N N N 6.603 8.757 92.975 -3.706 -0.270 -1.786 H9 HR5 24 HR5 H10 H10 H 0 1 N N N 5.074 9.331 93.723 -3.610 -1.919 -1.030 H10 HR5 25 HR5 H11 H11 H 0 1 N N N 7.464 8.632 95.915 -0.993 -0.980 0.334 H11 HR5 26 HR5 H12 H12 H 0 1 N N N 4.019 7.963 91.875 -5.686 -1.560 0.229 H12 HR5 27 HR5 H13 H13 H 0 1 N N N 5.433 6.858 91.793 -6.060 -0.387 -1.106 H13 HR5 28 HR5 H14 H14 H 0 1 N N N 9.270 6.951 99.781 0.802 -2.219 0.359 H14 HR5 29 HR5 H15 H15 H 0 1 N N N 10.147 8.162 94.884 3.060 2.111 -1.339 H15 HR5 30 HR5 H16 H16 H 0 1 N N N 8.780 9.188 95.437 2.302 2.497 0.224 H16 HR5 31 HR5 H17 H17 H 0 1 N N N 10.464 9.805 95.539 4.033 2.087 0.152 H17 HR5 32 # 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 HR5 C9 C10 SING N N 1 HR5 C9 C8 SING N N 2 HR5 C10 C7 SING N N 3 HR5 C8 C7 SING N N 4 HR5 C7 C6 SING N N 5 HR5 C C1 SING N N 6 HR5 C6 N2 SING N N 7 HR5 N2 C5 SING N N 8 HR5 C1 N1 SING Y N 9 HR5 C1 C2 DOUB Y N 10 HR5 C4 N1 SING N N 11 HR5 C5 C2 SING N N 12 HR5 C5 O DOUB N N 13 HR5 N1 N SING Y N 14 HR5 C2 C3 SING Y N 15 HR5 N C3 DOUB Y N 16 HR5 C4 H1 SING N N 17 HR5 C4 H2 SING N N 18 HR5 C4 H3 SING N N 19 HR5 C6 H4 SING N N 20 HR5 C6 H5 SING N N 21 HR5 C7 H6 SING N N 22 HR5 C8 H7 SING N N 23 HR5 C8 H8 SING N N 24 HR5 C10 H9 SING N N 25 HR5 C10 H10 SING N N 26 HR5 N2 H11 SING N N 27 HR5 C9 H12 SING N N 28 HR5 C9 H13 SING N N 29 HR5 C3 H14 SING N N 30 HR5 C H15 SING N N 31 HR5 C H16 SING N N 32 HR5 C H17 SING N N 33 # 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 HR5 InChI InChI 1.03 "InChI=1S/C11H17N3O/c1-8-10(7-13-14(8)2)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)" HR5 InChIKey InChI 1.03 WFWUJGIABNGBBR-UHFFFAOYSA-N HR5 SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(C(=O)NCC2CCC2)c1C" HR5 SMILES CACTVS 3.385 "Cn1ncc(C(=O)NCC2CCC2)c1C" HR5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cnn1C)C(=O)NCC2CCC2" HR5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cnn1C)C(=O)NCC2CCC2" # 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 HR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HR5 "Create component" 2018-12-17 EBI HR5 "Initial release" 2019-01-23 RCSB #