data_9W2 # _chem_comp.id 9W2 _chem_comp.name "~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-19 _chem_comp.pdbx_modified_date 2018-02-09 _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 220.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9W2 _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 5OIN _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 9W2 C10 C1 C 0 1 N N N -55.752 7.001 -34.583 -1.088 1.983 0.533 C10 9W2 1 9W2 N12 N1 N 0 1 Y N N -57.204 2.987 -35.686 2.971 0.844 0.505 N12 9W2 2 9W2 C13 C2 C 0 1 Y N N -58.160 2.432 -36.451 4.153 0.304 0.752 C13 9W2 3 9W2 C15 C3 C 0 1 Y N N -59.678 4.116 -35.879 3.429 -1.653 -0.399 C15 9W2 4 9W2 C01 C4 C 0 1 N N N -51.836 9.041 -35.748 -3.965 -1.903 1.168 C01 9W2 5 9W2 C02 C5 C 0 1 N N N -52.672 8.307 -34.753 -3.581 -0.712 0.328 C02 9W2 6 9W2 O03 O1 O 0 1 N N N -52.664 8.597 -33.561 -4.318 -0.331 -0.556 O03 9W2 7 9W2 N04 N2 N 0 1 N N N -53.423 7.313 -35.245 -2.419 -0.071 0.560 N04 9W2 8 9W2 C05 C6 C 0 1 N N N -54.324 6.499 -34.428 -2.046 1.087 -0.257 C05 9W2 9 9W2 C06 C7 C 0 1 N N N -54.207 5.031 -34.815 -1.349 0.609 -1.533 C06 9W2 10 9W2 C07 C8 C 0 1 N N N -55.245 4.184 -34.079 -0.062 -0.132 -1.160 C07 9W2 11 9W2 N08 N3 N 0 1 N N N -56.609 4.719 -34.260 0.821 0.768 -0.407 N08 9W2 12 9W2 C09 C9 C 0 1 N N N -56.718 6.110 -33.812 0.191 1.203 0.847 C09 9W2 13 9W2 C11 C10 C 0 1 Y N N -57.561 4.122 -35.039 2.046 0.173 -0.166 C11 9W2 14 9W2 C14 C11 C 0 1 Y N N -59.431 2.953 -36.580 4.418 -0.979 0.300 C14 9W2 15 9W2 N16 N4 N 0 1 Y N N -58.767 4.718 -35.088 2.268 -1.055 -0.612 N16 9W2 16 9W2 H1 H1 H 0 1 N N N -55.819 8.028 -34.195 -0.841 2.863 -0.060 H1 9W2 17 9W2 H2 H2 H 0 1 N N N -56.025 6.993 -35.649 -1.563 2.292 1.464 H2 9W2 18 9W2 H3 H3 H 0 1 N N N -57.920 1.530 -36.994 4.903 0.857 1.298 H3 9W2 19 9W2 H4 H4 H 0 1 N N N -60.654 4.569 -35.969 3.603 -2.653 -0.766 H4 9W2 20 9W2 H5 H5 H 0 1 N N N -51.261 9.827 -35.236 -3.582 -2.813 0.706 H5 9W2 21 9W2 H6 H6 H 0 1 N N N -51.143 8.338 -36.234 -3.541 -1.796 2.167 H6 9W2 22 9W2 H7 H7 H 0 1 N N N -52.487 9.499 -36.507 -5.051 -1.962 1.240 H7 9W2 23 9W2 H8 H8 H 0 1 N N N -53.365 7.116 -36.224 -1.830 -0.375 1.268 H8 9W2 24 9W2 H9 H9 H 0 1 N N N -54.037 6.600 -33.371 -2.940 1.652 -0.518 H9 9W2 25 9W2 H10 H10 H 0 1 N N N -54.365 4.931 -35.899 -2.011 -0.064 -2.079 H10 9W2 26 9W2 H11 H11 H 0 1 N N N -53.200 4.670 -34.557 -1.106 1.468 -2.159 H11 9W2 27 9W2 H12 H12 H 0 1 N N N -55.210 3.156 -34.470 -0.307 -0.998 -0.546 H12 9W2 28 9W2 H13 H13 H 0 1 N N N -55.004 4.176 -33.006 0.444 -0.461 -2.068 H13 9W2 29 9W2 H14 H14 H 0 1 N N N -56.481 6.164 -32.739 0.881 1.842 1.397 H14 9W2 30 9W2 H15 H15 H 0 1 N N N -57.746 6.463 -33.978 -0.055 0.330 1.451 H15 9W2 31 9W2 H16 H16 H 0 1 N N N -60.186 2.480 -37.191 5.375 -1.443 0.487 H16 9W2 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 9W2 C14 C13 DOUB Y N 1 9W2 C14 C15 SING Y N 2 9W2 C13 N12 SING Y N 3 9W2 C15 N16 DOUB Y N 4 9W2 C01 C02 SING N N 5 9W2 N12 C11 DOUB Y N 6 9W2 N04 C02 SING N N 7 9W2 N04 C05 SING N N 8 9W2 N16 C11 SING Y N 9 9W2 C11 N08 SING N N 10 9W2 C06 C05 SING N N 11 9W2 C06 C07 SING N N 12 9W2 C02 O03 DOUB N N 13 9W2 C10 C05 SING N N 14 9W2 C10 C09 SING N N 15 9W2 N08 C07 SING N N 16 9W2 N08 C09 SING N N 17 9W2 C10 H1 SING N N 18 9W2 C10 H2 SING N N 19 9W2 C13 H3 SING N N 20 9W2 C15 H4 SING N N 21 9W2 C01 H5 SING N N 22 9W2 C01 H6 SING N N 23 9W2 C01 H7 SING N N 24 9W2 N04 H8 SING N N 25 9W2 C05 H9 SING N N 26 9W2 C06 H10 SING N N 27 9W2 C06 H11 SING N N 28 9W2 C07 H12 SING N N 29 9W2 C07 H13 SING N N 30 9W2 C09 H14 SING N N 31 9W2 C09 H15 SING N N 32 9W2 C14 H16 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 9W2 InChI InChI 1.03 "InChI=1S/C11H16N4O/c1-9(16)14-10-3-7-15(8-4-10)11-12-5-2-6-13-11/h2,5-6,10H,3-4,7-8H2,1H3,(H,14,16)" 9W2 InChIKey InChI 1.03 ZVXAROMXPLDLIO-UHFFFAOYSA-N 9W2 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NC1CCN(CC1)c2ncccn2" 9W2 SMILES CACTVS 3.385 "CC(=O)NC1CCN(CC1)c2ncccn2" 9W2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1CCN(CC1)c2ncccn2" 9W2 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1CCN(CC1)c2ncccn2" # 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 9W2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9W2 "Create component" 2017-07-19 EBI 9W2 "Initial release" 2018-02-14 RCSB #