data_NXJ # _chem_comp.id NXJ _chem_comp.name "(1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 204.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXJ _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 5QRO _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 NXJ N1 N1 N 0 1 Y N N 28.579 9.575 20.736 -3.702 0.321 0.993 N1 NXJ 1 NXJ C4 C1 C 0 1 N N N 31.033 5.792 19.654 3.274 -0.302 0.128 C4 NXJ 2 NXJ C5 C2 C 0 1 N N N 31.755 6.997 19.115 4.565 -0.075 -0.662 C5 NXJ 3 NXJ C6 C3 C 0 1 N N N 30.243 5.081 18.606 2.957 -1.759 0.470 C6 NXJ 4 NXJ C7 C4 C 0 1 Y N N 28.214 7.469 21.880 -1.654 0.298 -0.164 C7 NXJ 5 NXJ C8 C5 C 0 1 Y N N 27.915 8.175 23.077 -2.120 -0.732 -0.978 C8 NXJ 6 NXJ C10 C6 C 0 1 Y N N 28.276 10.222 21.907 -4.173 -0.653 0.240 C10 NXJ 7 NXJ N N2 N 0 1 N N N 28.112 6.035 21.831 -0.365 0.814 -0.340 N NXJ 8 NXJ C C7 C 0 1 N N N 26.772 5.499 22.212 -0.184 2.195 -0.793 C NXJ 9 NXJ O O1 O 0 1 N N N 29.023 3.954 21.410 0.562 -1.131 0.189 O NXJ 10 NXJ C1 C8 C 0 1 N N N 29.198 5.184 21.449 0.710 0.040 -0.092 C1 NXJ 11 NXJ C11 C9 C 0 1 Y N N 28.552 8.222 20.723 -2.487 0.805 0.825 C11 NXJ 12 NXJ C2 C10 C 0 1 N N S 30.535 5.838 21.096 2.095 0.629 -0.164 C2 NXJ 13 NXJ C3 C11 C 0 1 N N N 31.718 4.963 20.718 2.873 0.767 1.146 C3 NXJ 14 NXJ C9 C12 C 0 1 Y N N 27.948 9.565 23.080 -3.403 -1.209 -0.765 C9 NXJ 15 NXJ H1 H1 H 0 1 N N N 32.319 7.481 19.926 5.313 -0.805 -0.353 H1 NXJ 16 NXJ H2 H2 H 0 1 N N N 32.450 6.684 18.322 4.364 -0.190 -1.727 H2 NXJ 17 NXJ H3 H3 H 0 1 N N N 31.024 7.708 18.702 4.937 0.931 -0.469 H3 NXJ 18 NXJ H4 H4 H 0 1 N N N 29.738 4.212 19.053 2.334 -1.794 1.364 H4 NXJ 19 NXJ H5 H5 H 0 1 N N N 29.491 5.766 18.186 2.425 -2.220 -0.362 H5 NXJ 20 NXJ H6 H6 H 0 1 N N N 30.917 4.741 17.806 3.885 -2.300 0.653 H6 NXJ 21 NXJ H7 H7 H 0 1 N N N 27.664 7.635 23.978 -1.497 -1.147 -1.755 H7 NXJ 22 NXJ H8 H8 H 0 1 N N N 28.294 11.302 21.914 -5.174 -1.022 0.410 H8 NXJ 23 NXJ H9 H9 H 0 1 N N N 26.101 6.333 22.465 -0.134 2.857 0.072 H9 NXJ 24 NXJ H10 H10 H 0 1 N N N 26.350 4.933 21.368 0.741 2.272 -1.363 H10 NXJ 25 NXJ H11 H11 H 0 1 N N N 26.877 4.835 23.083 -1.025 2.484 -1.423 H11 NXJ 26 NXJ H12 H12 H 0 1 N N N 28.794 7.700 19.809 -2.137 1.603 1.462 H12 NXJ 27 NXJ H13 H13 H 0 1 N N N 30.777 6.754 21.654 2.239 1.402 -0.919 H13 NXJ 28 NXJ H14 H14 H 0 1 N N N 31.612 3.868 20.714 2.383 0.432 2.061 H14 NXJ 29 NXJ H15 H15 H 0 1 N N N 32.730 5.232 21.056 3.528 1.632 1.254 H15 NXJ 30 NXJ H16 H16 H 0 1 N N N 27.722 10.120 23.979 -3.797 -2.007 -1.377 H16 NXJ 31 # # 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 NXJ C6 C4 SING N N 1 NXJ C5 C4 SING N N 2 NXJ C4 C3 SING N N 3 NXJ C4 C2 SING N N 4 NXJ C3 C2 SING N N 5 NXJ C11 N1 DOUB Y N 6 NXJ C11 C7 SING Y N 7 NXJ N1 C10 SING Y N 8 NXJ C2 C1 SING N N 9 NXJ O C1 DOUB N N 10 NXJ C1 N SING N N 11 NXJ N C7 SING N N 12 NXJ N C SING N N 13 NXJ C7 C8 DOUB Y N 14 NXJ C10 C9 DOUB Y N 15 NXJ C8 C9 SING Y N 16 NXJ C5 H1 SING N N 17 NXJ C5 H2 SING N N 18 NXJ C5 H3 SING N N 19 NXJ C6 H4 SING N N 20 NXJ C6 H5 SING N N 21 NXJ C6 H6 SING N N 22 NXJ C8 H7 SING N N 23 NXJ C10 H8 SING N N 24 NXJ C H9 SING N N 25 NXJ C H10 SING N N 26 NXJ C H11 SING N N 27 NXJ C11 H12 SING N N 28 NXJ C2 H13 SING N N 29 NXJ C3 H14 SING N N 30 NXJ C3 H15 SING N N 31 NXJ C9 H16 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 NXJ SMILES ACDLabs 12.01 "n2cccc(N(C)C(=O)C1C(C1)(C)C)c2" NXJ InChI InChI 1.03 "InChI=1S/C12H16N2O/c1-12(2)7-10(12)11(15)14(3)9-5-4-6-13-8-9/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1" NXJ InChIKey InChI 1.03 TVMZQESCEGRMKC-SNVBAGLBSA-N NXJ SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)[C@H]1CC1(C)C)c2cccnc2" NXJ SMILES CACTVS 3.385 "CN(C(=O)[CH]1CC1(C)C)c2cccnc2" NXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(C[C@@H]1C(=O)N(C)c2cccnc2)C" NXJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC1C(=O)N(C)c2cccnc2)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 NXJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide" NXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S})-~{N},2,2-trimethyl-~{N}-pyridin-3-yl-cyclopropane-1-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 NXJ "Create component" 2019-05-29 RCSB NXJ "Initial release" 2019-07-10 RCSB ##