data_5WZ # _chem_comp.id 5WZ _chem_comp.name "(4-azanylpiperidin-1-yl)-cyclopropyl-methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2015-12-17 _chem_comp.pdbx_modified_date 2016-01-08 _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 168.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WZ _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 5FE6 _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 5WZ C4 C1 C 0 1 N N N 0.679 7.627 32.976 2.082 -1.046 0.516 C4 5WZ 1 5WZ C5 C2 C 0 1 N N N 0.671 11.409 32.882 -1.349 -0.562 -0.159 C5 5WZ 2 5WZ C6 C3 C 0 1 N N N -0.402 11.726 33.773 -2.309 0.588 -0.323 C6 5WZ 3 5WZ N1 N1 N 0 1 N N N 1.071 10.110 32.809 -0.051 -0.409 -0.485 N1 5WZ 4 5WZ C7 C4 C 0 1 N N N -1.143 12.989 33.486 -2.875 1.223 0.949 C7 5WZ 5 5WZ C8 C5 C 0 1 N N N -0.204 12.938 34.635 -3.769 0.351 0.065 C8 5WZ 6 5WZ O O1 O 0 1 N N N 1.123 12.288 32.150 -1.746 -1.626 0.267 O 5WZ 7 5WZ C2 C6 C 0 1 N N N 2.144 9.613 31.948 0.445 0.875 -1.002 C2 5WZ 8 5WZ C1 C7 C 0 1 N N N 1.595 8.677 30.865 1.635 1.323 -0.148 C1 5WZ 9 5WZ C3 C8 C 0 1 N N N 0.438 9.017 33.585 0.897 -1.521 -0.331 C3 5WZ 10 5WZ C C9 C 0 1 N N N 0.627 7.669 31.459 2.685 0.210 -0.118 C 5WZ 11 5WZ N N2 N 0 1 N N N 0.825 6.328 30.902 3.842 0.650 0.672 N 5WZ 12 5WZ H1 H1 H 0 1 N N N -0.096 6.937 33.342 1.739 -0.815 1.525 H1 5WZ 13 5WZ H2 H2 H 0 1 N N N 1.669 7.266 33.290 2.837 -1.831 0.558 H2 5WZ 14 5WZ H3 H3 H 0 1 N N N -0.979 10.897 34.208 -2.113 1.246 -1.170 H3 5WZ 15 5WZ H4 H4 H 0 1 N N N -0.889 13.584 32.596 -2.554 0.808 1.904 H4 5WZ 16 5WZ H5 H5 H 0 1 N N N -2.227 13.042 33.665 -3.053 2.298 0.939 H5 5WZ 17 5WZ H6 H6 H 0 1 N N N 0.745 13.493 34.595 -4.535 0.853 -0.527 H6 5WZ 18 5WZ H7 H7 H 0 1 N N N -0.593 12.951 35.664 -4.037 -0.637 0.439 H7 5WZ 19 5WZ H8 H8 H 0 1 N N N 2.872 9.063 32.563 0.763 0.753 -2.037 H8 5WZ 20 5WZ H9 H9 H 0 1 N N N 2.642 10.467 31.466 -0.348 1.621 -0.948 H9 5WZ 21 5WZ H10 H10 H 0 1 N N N 2.432 8.139 30.396 2.072 2.224 -0.578 H10 5WZ 22 5WZ H11 H11 H 0 1 N N N 1.071 9.275 30.105 1.297 1.531 0.867 H11 5WZ 23 5WZ H12 H12 H 0 1 N N N 0.849 9.028 34.605 1.252 -1.838 -1.311 H12 5WZ 24 5WZ H13 H13 H 0 1 N N N -0.646 9.198 33.625 0.403 -2.355 0.168 H13 5WZ 25 5WZ H14 H14 H 0 1 N N N -0.386 7.997 31.182 3.005 -0.014 -1.136 H14 5WZ 26 5WZ H15 H15 H 0 1 N N N 0.171 5.695 31.316 4.550 -0.068 0.707 H15 5WZ 27 5WZ H16 H16 H 0 1 N N N 0.683 6.354 29.913 4.220 1.513 0.311 H16 5WZ 28 # 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 5WZ C1 C SING N N 1 5WZ C1 C2 SING N N 2 5WZ N C SING N N 3 5WZ C C4 SING N N 4 5WZ C2 N1 SING N N 5 5WZ O C5 DOUB N N 6 5WZ N1 C5 SING N N 7 5WZ N1 C3 SING N N 8 5WZ C5 C6 SING N N 9 5WZ C4 C3 SING N N 10 5WZ C7 C6 SING N N 11 5WZ C7 C8 SING N N 12 5WZ C6 C8 SING N N 13 5WZ C4 H1 SING N N 14 5WZ C4 H2 SING N N 15 5WZ C6 H3 SING N N 16 5WZ C7 H4 SING N N 17 5WZ C7 H5 SING N N 18 5WZ C8 H6 SING N N 19 5WZ C8 H7 SING N N 20 5WZ C2 H8 SING N N 21 5WZ C2 H9 SING N N 22 5WZ C1 H10 SING N N 23 5WZ C1 H11 SING N N 24 5WZ C3 H12 SING N N 25 5WZ C3 H13 SING N N 26 5WZ C H14 SING N N 27 5WZ N H15 SING N N 28 5WZ N H16 SING N N 29 # 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 5WZ InChI InChI 1.03 "InChI=1S/C9H16N2O/c10-8-3-5-11(6-4-8)9(12)7-1-2-7/h7-8H,1-6,10H2" 5WZ InChIKey InChI 1.03 GCYSQXZPDQBVCH-UHFFFAOYSA-N 5WZ SMILES_CANONICAL CACTVS 3.385 "NC1CCN(CC1)C(=O)C2CC2" 5WZ SMILES CACTVS 3.385 "NC1CCN(CC1)C(=O)C2CC2" 5WZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1CC1C(=O)N2CCC(CC2)N" 5WZ SMILES "OpenEye OEToolkits" 2.0.4 "C1CC1C(=O)N2CCC(CC2)N" # 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 5WZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4-azanylpiperidin-1-yl)-cyclopropyl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WZ "Create component" 2015-12-17 EBI 5WZ "Initial release" 2016-01-13 RCSB #