data_UWY # _chem_comp.id UWY _chem_comp.name "N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide" _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 2020-06-03 _chem_comp.pdbx_modified_date 2020-06-12 _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 UWY _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 5RKJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 UWY N1 N1 N 0 1 N N N -16.937 17.040 26.032 0.228 -0.592 -0.598 N1 UWY 1 UWY C4 C1 C 0 1 N N N -16.048 17.609 26.965 1.255 0.257 -0.400 C4 UWY 2 UWY C5 C2 C 0 1 N N N -15.428 18.937 26.507 2.669 -0.199 -0.650 C5 UWY 3 UWY C6 C3 C 0 1 N N N -14.025 19.104 27.091 3.031 -1.350 0.311 C6 UWY 4 UWY C7 C4 C 0 1 N N N -13.753 20.615 26.954 4.515 -1.092 0.671 C7 UWY 5 UWY C8 C5 C 0 1 N N N -15.139 21.301 26.959 4.578 0.451 0.777 C8 UWY 6 UWY C10 C6 C 0 1 Y N N -18.326 15.259 25.030 -1.485 1.108 0.073 C10 UWY 7 UWY N N2 N 0 1 Y N N -18.667 13.976 26.708 -3.277 -0.135 -0.196 N UWY 8 UWY C C7 C 0 1 N N N -20.679 13.137 27.735 -5.316 -0.287 1.147 C UWY 9 UWY O O1 O 0 1 N N N -15.734 17.056 28.011 1.041 1.390 -0.021 O UWY 10 UWY C1 C8 C 0 1 N N N -19.214 12.849 27.449 -4.685 -0.539 -0.224 C1 UWY 11 UWY C2 C9 C 0 1 Y N N -17.889 15.009 27.227 -2.215 -0.914 -0.523 C2 UWY 12 UWY C3 C10 C 0 1 Y N N -17.665 15.873 26.144 -1.093 -0.166 -0.364 C3 UWY 13 UWY C9 C11 C 0 1 N N N -16.169 20.167 27.045 3.653 0.946 -0.354 C9 UWY 14 UWY N2 N3 N 0 1 Y N N -18.927 14.111 25.403 -2.789 1.125 0.173 N2 UWY 15 UWY H1 H1 H 0 1 N N N -17.056 17.547 25.178 0.398 -1.496 -0.905 H1 UWY 16 UWY H2 H2 H 0 1 N N N -15.386 18.973 25.408 2.778 -0.527 -1.684 H2 UWY 17 UWY H3 H3 H 0 1 N N N -13.999 18.794 28.146 2.409 -1.310 1.205 H3 UWY 18 UWY H4 H4 H 0 1 N N N -13.289 18.519 26.519 2.919 -2.313 -0.188 H4 UWY 19 UWY H5 H5 H 0 1 N N N -13.227 20.824 26.011 4.768 -1.556 1.625 H5 UWY 20 UWY H6 H6 H 0 1 N N N -13.147 20.972 27.800 5.173 -1.452 -0.121 H6 UWY 21 UWY H7 H7 H 0 1 N N N -15.232 21.969 27.828 4.206 0.783 1.746 H7 UWY 22 UWY H8 H8 H 0 1 N N N -15.283 21.879 26.035 5.597 0.804 0.618 H8 UWY 23 UWY H9 H9 H 0 1 N N N -18.341 15.661 24.028 -0.823 1.932 0.294 H9 UWY 24 UWY H10 H10 H 0 1 N N N -21.116 12.297 28.296 -6.363 -0.588 1.126 H10 UWY 25 UWY H11 H11 H 0 1 N N N -20.762 14.058 28.331 -4.786 -0.867 1.903 H11 UWY 26 UWY H12 H12 H 0 1 N N N -21.220 13.264 26.786 -5.248 0.774 1.389 H12 UWY 27 UWY H13 H13 H 0 1 N N N -19.125 11.931 26.850 -5.215 0.040 -0.980 H13 UWY 28 UWY H14 H14 H 0 1 N N N -18.667 12.724 28.395 -4.753 -1.600 -0.466 H14 UWY 29 UWY H15 H15 H 0 1 N N N -17.535 15.120 28.241 -2.255 -1.943 -0.850 H15 UWY 30 UWY H16 H16 H 0 1 N N N -17.049 20.393 26.425 4.240 1.174 -1.244 H16 UWY 31 UWY H17 H17 H 0 1 N N N -16.485 20.006 28.086 3.108 1.832 -0.029 H17 UWY 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 UWY C10 N2 DOUB Y N 1 UWY C10 C3 SING Y N 2 UWY N2 N SING Y N 3 UWY N1 C3 SING N N 4 UWY N1 C4 SING N N 5 UWY C3 C2 DOUB Y N 6 UWY C5 C4 SING N N 7 UWY C5 C9 SING N N 8 UWY C5 C6 SING N N 9 UWY N C2 SING Y N 10 UWY N C1 SING N N 11 UWY C7 C8 SING N N 12 UWY C7 C6 SING N N 13 UWY C8 C9 SING N N 14 UWY C4 O DOUB N N 15 UWY C1 C SING N N 16 UWY N1 H1 SING N N 17 UWY C5 H2 SING N N 18 UWY C6 H3 SING N N 19 UWY C6 H4 SING N N 20 UWY C7 H5 SING N N 21 UWY C7 H6 SING N N 22 UWY C8 H7 SING N N 23 UWY C8 H8 SING N N 24 UWY C10 H9 SING N N 25 UWY C H10 SING N N 26 UWY C H11 SING N N 27 UWY C H12 SING N N 28 UWY C1 H13 SING N N 29 UWY C1 H14 SING N N 30 UWY C2 H15 SING N N 31 UWY C9 H16 SING N N 32 UWY C9 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 UWY SMILES ACDLabs 12.01 "N(c1cnn(c1)CC)C(=O)C2CCCC2" UWY InChI InChI 1.03 "InChI=1S/C11H17N3O/c1-2-14-8-10(7-12-14)13-11(15)9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,13,15)" UWY InChIKey InChI 1.03 GXDSBWMCMQHCOL-UHFFFAOYSA-N UWY SMILES_CANONICAL CACTVS 3.385 "CCn1cc(NC(=O)C2CCCC2)cn1" UWY SMILES CACTVS 3.385 "CCn1cc(NC(=O)C2CCCC2)cn1" UWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)NC(=O)C2CCCC2" UWY SMILES "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)NC(=O)C2CCCC2" # # 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 UWY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide" UWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(1-ethylpyrazol-4-yl)cyclopentanecarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UWY "Create component" 2020-06-03 RCSB UWY "Initial release" 2020-06-17 RCSB ##