data_NWY # _chem_comp.id NWY _chem_comp.name "N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide" _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 NWY _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 5QRL _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 NWY N1 N1 N 0 1 Y N N 24.024 6.489 21.263 -3.494 0.423 -1.024 N1 NWY 1 NWY C4 C1 C 0 1 Y N N 26.001 5.754 22.466 -1.567 0.562 0.311 C4 NWY 2 NWY C5 C2 C 0 1 N N N 27.393 6.038 22.932 -0.193 1.133 0.546 C5 NWY 3 NWY C6 C3 C 0 1 N N N 29.148 5.227 21.230 2.118 0.579 0.008 C6 NWY 4 NWY C7 C4 C 0 1 N N N 30.178 5.668 20.191 3.150 -0.314 -0.631 C7 NWY 5 NWY C8 C5 C 0 1 N N N 29.994 4.960 18.843 3.539 -1.523 0.236 C8 NWY 6 NWY C10 C6 C 0 1 N N N 31.555 4.948 20.353 4.594 0.183 -0.447 C10 NWY 7 NWY N N2 N 0 1 N N N 28.423 6.260 21.860 0.810 0.265 -0.075 N NWY 8 NWY C C7 C 0 1 N N N 22.083 5.040 21.005 -5.430 -0.964 -0.475 C NWY 9 NWY O O1 O 0 1 N N N 28.971 4.017 21.483 2.465 1.581 0.596 O NWY 10 NWY C1 C8 C 0 1 Y N N 23.434 5.278 21.560 -4.052 -0.427 -0.184 C1 NWY 11 NWY C11 C9 C 0 1 Y N N 25.281 6.700 21.716 -2.291 0.920 -0.811 C11 NWY 12 NWY C2 C10 C 0 1 Y N N 24.073 4.274 22.322 -3.388 -0.831 0.958 C2 NWY 13 NWY C3 C11 C 0 1 Y N N 25.379 4.533 22.778 -2.121 -0.331 1.216 C3 NWY 14 NWY C9 C12 C 0 1 N N N 31.426 4.395 18.920 4.988 -1.287 -0.224 C9 NWY 15 NWY H1 H1 H 0 1 N N N 27.723 5.184 23.542 -0.133 2.129 0.107 H1 NWY 16 NWY H2 H2 H 0 1 N N N 27.359 6.943 23.556 -0.004 1.197 1.618 H2 NWY 17 NWY H3 H3 H 0 1 N N N 30.272 6.760 20.102 2.905 -0.575 -1.661 H3 NWY 18 NWY H4 H4 H 0 1 N N N 29.830 5.645 17.998 3.388 -1.362 1.303 H4 NWY 19 NWY H5 H5 H 0 1 N N N 29.210 4.189 18.848 3.118 -2.466 -0.115 H5 NWY 20 NWY H6 H6 H 0 1 N N N 31.569 4.174 21.135 5.024 0.617 -1.349 H6 NWY 21 NWY H7 H7 H 0 1 N N N 32.406 5.630 20.497 4.731 0.811 0.433 H7 NWY 22 NWY H8 H8 H 0 1 N N N 28.606 7.201 21.575 0.533 -0.537 -0.545 H8 NWY 23 NWY H9 H9 H 0 1 N N N 21.766 5.917 20.421 -5.347 -1.878 -1.063 H9 NWY 24 NWY H10 H10 H 0 1 N N N 22.105 4.154 20.354 -5.940 -1.181 0.463 H10 NWY 25 NWY H11 H11 H 0 1 N N N 21.373 4.872 21.828 -5.999 -0.222 -1.035 H11 NWY 26 NWY H12 H12 H 0 1 N N N 25.756 7.643 21.490 -1.866 1.613 -1.521 H12 NWY 27 NWY H13 H13 H 0 1 N N N 23.577 3.341 22.546 -3.850 -1.528 1.642 H13 NWY 28 NWY H14 H14 H 0 1 N N N 25.903 3.794 23.367 -1.579 -0.628 2.102 H14 NWY 29 NWY H15 H15 H 0 1 N N N 31.482 3.298 18.853 5.725 -1.426 0.567 H15 NWY 30 NWY H16 H16 H 0 1 N N N 32.126 4.842 18.199 5.246 -1.814 -1.142 H16 NWY 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 NWY C8 C9 SING N N 1 NWY C8 C7 SING N N 2 NWY C9 C10 SING N N 3 NWY C7 C10 SING N N 4 NWY C7 C6 SING N N 5 NWY C C1 SING N N 6 NWY C6 O DOUB N N 7 NWY C6 N SING N N 8 NWY N1 C1 DOUB Y N 9 NWY N1 C11 SING Y N 10 NWY C1 C2 SING Y N 11 NWY C11 C4 DOUB Y N 12 NWY N C5 SING N N 13 NWY C2 C3 DOUB Y N 14 NWY C4 C3 SING Y N 15 NWY C4 C5 SING N N 16 NWY C5 H1 SING N N 17 NWY C5 H2 SING N N 18 NWY C7 H3 SING N N 19 NWY C8 H4 SING N N 20 NWY C8 H5 SING N N 21 NWY C10 H6 SING N N 22 NWY C10 H7 SING N N 23 NWY N H8 SING N N 24 NWY C H9 SING N N 25 NWY C H10 SING N N 26 NWY C H11 SING N N 27 NWY C11 H12 SING N N 28 NWY C2 H13 SING N N 29 NWY C3 H14 SING N N 30 NWY C9 H15 SING N N 31 NWY 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 NWY SMILES ACDLabs 12.01 "n2c(C)ccc(CNC(=O)C1CCC1)c2" NWY InChI InChI 1.03 "InChI=1S/C12H16N2O/c1-9-5-6-10(7-13-9)8-14-12(15)11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H,14,15)" NWY InChIKey InChI 1.03 SQKAEGRLXBUQKF-UHFFFAOYSA-N NWY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CNC(=O)C2CCC2)cn1" NWY SMILES CACTVS 3.385 "Cc1ccc(CNC(=O)C2CCC2)cn1" NWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cn1)CNC(=O)C2CCC2" NWY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cn1)CNC(=O)C2CCC2" # # 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 NWY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide" NWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWY "Create component" 2019-05-29 RCSB NWY "Initial release" 2019-07-10 RCSB ##