data_SQ # _chem_comp.id SQ _chem_comp.name "3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SQUARIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 156.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1MD2 _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 SQ O1 O1 O 0 1 N N N -16.075 12.984 -8.472 2.668 0.532 0.144 O1 SQ 1 SQ O2 O2 O 0 1 N N N -15.580 14.630 -5.593 1.091 -1.262 -2.067 O2 SQ 2 SQ N1 N1 N 0 1 N N N -17.841 15.397 -9.478 -0.391 -0.295 1.295 N1 SQ 3 SQ N2 N2 N 0 1 N N N -17.348 17.025 -6.640 -1.661 -0.126 -1.170 N2 SQ 4 SQ C1 C1 C 0 1 N N R -17.197 15.180 -8.375 0.154 0.701 0.366 C1 SQ 5 SQ C2 C2 C 0 1 N N N -16.362 14.026 -7.917 1.521 0.340 -0.182 C2 SQ 6 SQ C3 C3 C 0 1 N N N -16.150 14.783 -6.663 0.824 -0.362 -1.308 C3 SQ 7 SQ C4 C4 C 0 1 N N S -16.975 15.848 -7.171 -0.362 0.552 -1.075 C4 SQ 8 SQ C5 C5 C 0 1 N N N -17.687 17.474 -5.358 -2.336 0.417 -2.356 C5 SQ 9 SQ C6 C6 C 0 1 N N N -17.873 14.452 -10.586 -0.397 0.325 2.626 C6 SQ 10 SQ C7 C7 C 0 1 N N N -16.569 14.438 -11.364 -0.958 -0.664 3.649 C7 SQ 11 SQ H1 H1 H 0 1 N N N -17.513 16.288 -9.849 0.273 -1.053 1.332 H1 SQ 12 SQ H3 H3 H 0 1 N N N -18.153 17.294 -7.205 -1.468 -1.096 -1.365 H3 SQ 13 SQ H2 H2 H 0 1 N N N -17.801 15.522 -9.247 0.092 1.719 0.750 H2 SQ 14 SQ H4 H4 H 0 1 N N N -17.368 16.837 -6.838 -0.323 1.476 -1.653 H4 SQ 15 SQ H10 H10 H 0 1 N N N -17.996 18.450 -4.917 -3.311 -0.058 -2.469 H10 SQ 16 SQ H11 H11 H 0 1 N N N -18.504 16.781 -5.049 -2.468 1.492 -2.238 H11 SQ 17 SQ H12 H12 H 0 1 N N N -16.806 17.179 -4.740 -1.731 0.220 -3.240 H12 SQ 18 SQ H5 H5 H 0 1 N N N -18.145 13.428 -10.236 -1.020 1.220 2.607 H5 SQ 19 SQ H6 H6 H 0 1 N N N -18.741 14.646 -11.257 0.620 0.598 2.904 H6 SQ 20 SQ H7 H7 H 0 1 N N N -16.593 13.714 -12.212 -0.962 -0.203 4.636 H7 SQ 21 SQ H8 H8 H 0 1 N N N -16.296 15.461 -11.713 -1.976 -0.936 3.371 H8 SQ 22 SQ H9 H9 H 0 1 N N N -15.700 14.243 -10.692 -0.335 -1.558 3.668 H9 SQ 23 # # 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 SQ O1 C2 DOUB N N 1 SQ O2 C3 DOUB N N 2 SQ N1 C1 SING N N 3 SQ N1 C6 SING N N 4 SQ N1 H1 SING N N 5 SQ N2 C4 SING N N 6 SQ N2 C5 SING N N 7 SQ N2 H3 SING N N 8 SQ C1 C2 SING N N 9 SQ C1 C4 SING N N 10 SQ C1 H2 SING N N 11 SQ C2 C3 SING N N 12 SQ C3 C4 SING N N 13 SQ C4 H4 SING N N 14 SQ C5 H10 SING N N 15 SQ C5 H11 SING N N 16 SQ C5 H12 SING N N 17 SQ C6 C7 SING N N 18 SQ C6 H5 SING N N 19 SQ C6 H6 SING N N 20 SQ C7 H7 SING N N 21 SQ C7 H8 SING N N 22 SQ C7 H9 SING N N 23 # # 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 SQ SMILES ACDLabs 10.04 "O=C1C(=O)C(NCC)C1NC" SQ SMILES_CANONICAL CACTVS 3.341 "CCN[C@@H]1[C@H](NC)C(=O)C1=O" SQ SMILES CACTVS 3.341 "CCN[CH]1[CH](NC)C(=O)C1=O" SQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNC1C(C(=O)C1=O)NC" SQ SMILES "OpenEye OEToolkits" 1.5.0 "CCNC1C(C(=O)C1=O)NC" SQ InChI InChI 1.03 "InChI=1S/C7H12N2O2/c1-3-9-5-4(8-2)6(10)7(5)11/h4-5,8-9H,3H2,1-2H3" SQ InChIKey InChI 1.03 FYAIPBIOBLLUAM-UHFFFAOYSA-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 SQ "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4S)-3-(ethylamino)-4-(methylamino)cyclobutane-1,2-dione" SQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-ethylamino-4-methylamino-cyclobutane-1,2-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SQ "Create component" 2002-08-13 RCSB SQ "Modify descriptor" 2011-06-04 RCSB SQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SQ _pdbx_chem_comp_synonyms.name "SQUARIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##