data_UQY # _chem_comp.id UQY _chem_comp.name "1-(methylamino)cyclopentane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-27 _chem_comp.pdbx_modified_date 2020-06-05 _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 142.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UQY _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 5RHR _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 UQY N1 N1 N 0 1 N N N -0.934 -7.152 -34.697 1.788 1.410 0.540 N1 UQY 1 UQY C4 C1 C 0 1 N N N 2.436 -8.273 -36.819 -2.233 -0.408 -0.709 C4 UQY 2 UQY C5 C2 C 0 1 N N N 1.859 -6.908 -37.197 -0.780 -0.845 -0.966 C5 UQY 3 UQY C6 C3 C 0 1 N N N -0.210 -7.198 -35.874 0.682 1.003 -0.114 C6 UQY 4 UQY N N2 N 0 1 N N N 0.890 -4.989 -35.708 1.085 -1.301 0.595 N UQY 5 UQY C C4 C 0 1 N N N 0.736 -4.011 -36.787 2.034 -1.510 -0.507 C UQY 6 UQY O O1 O 0 1 N N N -0.677 -7.807 -36.822 0.193 1.704 -0.975 O UQY 7 UQY C1 C5 C 0 1 N N N 1.153 -6.469 -35.914 0.053 -0.324 0.223 C1 UQY 8 UQY C2 C6 C 0 1 N N N 2.102 -6.984 -34.810 -0.978 -0.163 1.368 C2 UQY 9 UQY C3 C7 C 0 1 N N N 3.120 -7.924 -35.499 -2.232 0.363 0.627 C3 UQY 10 UQY H12 H1 H 0 1 N N N -1.820 -7.612 -34.637 2.233 2.231 0.276 H12 UQY 11 UQY H13 H2 H 0 1 N N N -0.572 -6.659 -33.906 2.136 0.886 1.278 H13 UQY 12 UQY H8 H3 H 0 1 N N N 3.157 -8.632 -37.568 -2.575 0.242 -1.515 H8 UQY 13 UQY H9 H4 H 0 1 N N N 1.645 -9.025 -36.681 -2.879 -1.283 -0.636 H9 UQY 14 UQY H11 H5 H 0 1 N N N 2.658 -6.203 -37.471 -0.721 -1.932 -1.016 H11 UQY 15 UQY H10 H6 H 0 1 N N N 1.147 -6.996 -38.030 -0.417 -0.407 -1.896 H10 UQY 16 UQY H3 H7 H 0 1 N N N 1.652 -4.657 -35.152 0.670 -2.174 0.884 H3 UQY 17 UQY H1 H9 H 0 1 N N N 0.554 -3.015 -36.357 1.515 -1.961 -1.353 H1 UQY 18 UQY H2 H10 H 0 1 N N N 1.654 -3.987 -37.393 2.456 -0.551 -0.809 H2 UQY 19 UQY H H11 H 0 1 N N N -0.115 -4.297 -37.422 2.835 -2.171 -0.177 H UQY 20 UQY H4 H12 H 0 1 N N N 2.626 -6.140 -34.337 -1.183 -1.124 1.841 H4 UQY 21 UQY H5 H13 H 0 1 N N N 1.532 -7.536 -34.048 -0.630 0.563 2.102 H5 UQY 22 UQY H6 H14 H 0 1 N N N 4.076 -7.409 -35.674 -2.148 1.435 0.449 H6 UQY 23 UQY H7 H15 H 0 1 N N N 3.295 -8.826 -34.895 -3.134 0.139 1.197 H7 UQY 24 # # 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 UQY C N SING N N 1 UQY N C1 SING N N 2 UQY C1 C2 SING N N 3 UQY C2 C3 SING N N 4 UQY C3 C4 SING N N 5 UQY C4 C5 SING N N 6 UQY C5 C1 SING N N 7 UQY C1 C6 SING N N 8 UQY C6 O DOUB N N 9 UQY N1 C6 SING N N 10 UQY N1 H12 SING N N 11 UQY N1 H13 SING N N 12 UQY C4 H8 SING N N 13 UQY C4 H9 SING N N 14 UQY C5 H11 SING N N 15 UQY C5 H10 SING N N 16 UQY N H3 SING N N 17 UQY C H1 SING N N 18 UQY C H2 SING N N 19 UQY C H SING N N 20 UQY C2 H4 SING N N 21 UQY C2 H5 SING N N 22 UQY C3 H6 SING N N 23 UQY C3 H7 SING N N 24 # # 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 UQY SMILES ACDLabs 12.01 "NC(=O)C1(CCCC1)NC" UQY InChI InChI 1.03 "InChI=1S/C7H14N2O/c1-9-7(6(8)10)4-2-3-5-7/h9H,2-5H2,1H3,(H2,8,10)" UQY InChIKey InChI 1.03 OESOTMQEPBMDID-UHFFFAOYSA-N UQY SMILES_CANONICAL CACTVS 3.385 "CNC1(CCCC1)C(N)=O" UQY SMILES CACTVS 3.385 "CNC1(CCCC1)C(N)=O" UQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC1(CCCC1)C(=O)N" UQY SMILES "OpenEye OEToolkits" 2.0.7 "CNC1(CCCC1)C(=O)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 UQY "SYSTEMATIC NAME" ACDLabs 12.01 "1-(methylamino)cyclopentane-1-carboxamide" UQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(methylamino)cyclopentane-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 UQY "Create component" 2020-05-27 RCSB UQY "Initial release" 2020-06-10 RCSB ##