data_G7Z # _chem_comp.id G7Z _chem_comp.name "3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-05 _chem_comp.pdbx_modified_date 2019-09-13 _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 184.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7Z _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 6HK2 _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 G7Z C1 C1 C 0 1 N N N -3.066 7.450 -35.609 4.850 -0.001 0.399 C1 G7Z 1 G7Z N1 N1 N 0 1 N N N -2.058 6.407 -35.695 3.463 -0.003 0.871 N1 G7Z 2 G7Z C2 C2 C 0 1 N N N -2.350 5.146 -36.000 2.449 0.000 -0.017 C2 G7Z 3 G7Z O1 O1 O 0 1 N N N -3.483 4.683 -35.869 2.685 0.005 -1.207 O1 G7Z 4 G7Z C3 C3 C 0 1 N N N -1.250 4.330 -36.649 1.022 -0.002 0.468 C3 G7Z 5 G7Z C4 C4 C 0 1 N N N -0.046 3.951 -35.779 0.075 0.003 -0.733 C4 G7Z 6 G7Z N2 N2 N 0 1 N N N -0.189 4.212 -34.350 -1.312 0.001 -0.261 N2 G7Z 7 G7Z C5 C5 C 0 1 N N N -0.835 3.392 -33.454 -1.996 -1.126 -0.026 C5 G7Z 8 G7Z O2 O2 O 0 1 N N N -1.555 2.442 -33.765 -1.567 -2.251 -0.170 O2 G7Z 9 G7Z C6 C6 C 0 1 N N N -0.432 3.822 -32.070 -3.389 -0.773 0.447 C6 G7Z 10 G7Z C7 C7 C 0 1 N N N 0.170 5.198 -32.267 -3.392 0.769 0.445 C7 G7Z 11 G7Z C8 C8 C 0 1 N N N 0.448 5.272 -33.740 -1.998 1.126 -0.024 C8 G7Z 12 G7Z O3 O3 O 0 1 N N N 1.134 6.104 -34.334 -1.571 2.251 -0.164 O3 G7Z 13 G7Z H1 H1 H 0 1 N N N -2.586 8.404 -35.344 5.029 -0.888 -0.208 H1 G7Z 14 G7Z H2 H2 H 0 1 N N N -3.572 7.552 -36.580 5.028 0.891 -0.201 H2 G7Z 15 G7Z H3 H3 H 0 1 N N N -3.804 7.184 -34.838 5.525 -0.004 1.255 H3 G7Z 16 G7Z H4 H4 H 0 1 N N N -1.104 6.648 -35.517 3.274 -0.006 1.822 H4 G7Z 17 G7Z H5 H5 H 0 1 N N N -1.703 3.395 -37.011 0.844 -0.894 1.069 H5 G7Z 18 G7Z H6 H6 H 0 1 N N N 0.139 2.874 -35.909 0.253 0.895 -1.333 H6 G7Z 19 G7Z H7 H7 H 0 1 N N N -1.308 3.871 -31.406 -4.138 -1.159 -0.244 H7 G7Z 20 G7Z H8 H8 H 0 1 N N N 0.310 3.129 -31.647 -3.562 -1.158 1.452 H8 G7Z 21 G7Z H9 H9 H 0 1 N N N 1.100 5.303 -31.689 -4.142 1.151 -0.247 H9 G7Z 22 G7Z H10 H10 H 0 1 N N N -0.540 5.981 -31.964 -3.568 1.153 1.450 H10 G7Z 23 G7Z H11 H11 H 0 1 N N N -0.870 4.909 -37.504 0.844 0.886 1.075 H11 G7Z 24 G7Z H12 H12 H 0 1 N N N 0.824 4.519 -36.141 0.254 -0.885 -1.340 H12 G7Z 25 # # 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 G7Z C3 C2 SING N N 1 G7Z C3 C4 SING N N 2 G7Z C2 O1 DOUB N N 3 G7Z C2 N1 SING N N 4 G7Z C4 N2 SING N N 5 G7Z N1 C1 SING N N 6 G7Z N2 C8 SING N N 7 G7Z N2 C5 SING N N 8 G7Z O3 C8 DOUB N N 9 G7Z O2 C5 DOUB N N 10 G7Z C8 C7 SING N N 11 G7Z C5 C6 SING N N 12 G7Z C7 C6 SING N N 13 G7Z C1 H1 SING N N 14 G7Z C1 H2 SING N N 15 G7Z C1 H3 SING N N 16 G7Z N1 H4 SING N N 17 G7Z C3 H5 SING N N 18 G7Z C4 H6 SING N N 19 G7Z C6 H7 SING N N 20 G7Z C6 H8 SING N N 21 G7Z C7 H9 SING N N 22 G7Z C7 H10 SING N N 23 G7Z C3 H11 SING N N 24 G7Z C4 H12 SING N N 25 # # 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 G7Z InChI InChI 1.03 "InChI=1S/C8H12N2O3/c1-9-6(11)4-5-10-7(12)2-3-8(10)13/h2-5H2,1H3,(H,9,11)" G7Z InChIKey InChI 1.03 RCCJIJUHJOCJIV-UHFFFAOYSA-N G7Z SMILES_CANONICAL CACTVS 3.385 "CNC(=O)CCN1C(=O)CCC1=O" G7Z SMILES CACTVS 3.385 "CNC(=O)CCN1C(=O)CCC1=O" G7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)CCN1C(=O)CCC1=O" G7Z SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)CCN1C(=O)CCC1=O" # _pdbx_chem_comp_identifier.comp_id G7Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7Z "Create component" 2018-09-05 EBI G7Z "Modify linking type" 2018-09-07 EBI G7Z "Initial release" 2019-09-18 RCSB ##