data_4GS # _chem_comp.id 4GS _chem_comp.name "4-amino-N-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-18 _chem_comp.pdbx_modified_date 2016-03-11 _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 211.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GS _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 4YQK _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 4GS C1 C1 C 0 1 Y N N -20.904 41.529 -7.848 -1.980 -0.208 0.002 C1 4GS 1 4GS C C2 C 0 1 Y N N -21.755 42.238 -6.946 -3.265 0.525 -0.076 C 4GS 2 4GS C2 C3 C 0 1 N N N -19.524 41.795 -8.159 -0.607 0.304 -0.207 C2 4GS 3 4GS C7 C4 C 0 1 N N N -17.649 42.598 -10.662 2.722 -1.170 -0.726 C7 4GS 4 4GS C4 C5 C 0 1 N N N -17.162 40.286 -10.513 2.333 0.581 1.008 C4 4GS 5 4GS C6 C6 C 0 1 N N N -16.244 42.836 -11.167 4.152 -0.647 -0.882 C6 4GS 6 4GS C5 C7 C 0 1 N N N -15.781 40.559 -11.088 3.774 1.054 0.802 C5 4GS 7 4GS C3 C8 C 0 1 N N N -17.657 41.448 -9.680 1.807 -0.020 -0.298 C3 4GS 8 4GS N2 N1 N 0 1 Y N N -21.573 40.521 -8.418 -2.366 -1.427 0.310 N2 4GS 9 4GS N1 N2 N 0 1 Y N N -22.968 41.683 -6.937 -4.144 -0.412 0.196 N1 4GS 10 4GS N4 N3 N 0 1 N N N -15.829 41.706 -11.983 4.610 -0.083 0.394 N4 4GS 11 4GS N N4 N 0 1 N N N -21.329 43.304 -6.227 -3.484 1.865 -0.364 N 4GS 12 4GS N3 N5 N 0 1 N N N -19.041 41.185 -9.306 0.448 -0.527 -0.091 N3 4GS 13 4GS O1 O1 O 0 1 N N N -18.853 42.554 -7.480 -0.430 1.474 -0.484 O1 4GS 14 4GS O O2 O 0 1 Y N N -22.861 40.609 -7.849 -3.571 -1.455 0.401 O 4GS 15 4GS H1 H1 H 0 1 N N N -18.015 43.507 -10.162 2.377 -1.575 -1.678 H1 4GS 16 4GS H2 H2 H 0 1 N N N -18.305 42.357 -11.511 2.701 -1.954 0.031 H2 4GS 17 4GS H3 H3 H 0 1 N N N -17.866 40.114 -11.341 2.307 -0.175 1.793 H3 4GS 18 4GS H4 H4 H 0 1 N N N -17.114 39.388 -9.880 1.710 1.428 1.297 H4 4GS 19 4GS H5 H5 H 0 1 N N N -15.560 42.943 -10.313 4.809 -1.467 -1.173 H5 4GS 20 4GS H6 H6 H 0 1 N N N -16.222 43.754 -11.772 4.174 0.126 -1.650 H6 4GS 21 4GS H7 H7 H 0 1 N N N -15.439 39.676 -11.647 3.798 1.819 0.027 H7 4GS 22 4GS H8 H8 H 0 1 N N N -15.080 40.768 -10.267 4.157 1.469 1.735 H8 4GS 23 4GS H9 H9 H 0 1 N N N -17.008 41.641 -8.813 1.797 0.746 -1.073 H9 4GS 24 4GS H10 H10 H 0 1 N N N -16.489 41.546 -12.717 4.635 -0.790 1.113 H10 4GS 25 4GS H12 H12 H 0 1 N N N -22.077 43.643 -5.657 -2.733 2.451 -0.548 H12 4GS 26 4GS H13 H13 H 0 1 N N N -20.564 43.029 -5.644 -4.388 2.216 -0.382 H13 4GS 27 4GS H14 H14 H 0 1 N N N -19.621 40.586 -9.857 0.307 -1.461 0.130 H14 4GS 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 4GS N4 C6 SING N N 1 4GS N4 C5 SING N N 2 4GS C6 C7 SING N N 3 4GS C5 C4 SING N N 4 4GS C7 C3 SING N N 5 4GS C4 C3 SING N N 6 4GS C3 N3 SING N N 7 4GS N3 C2 SING N N 8 4GS N2 O SING Y N 9 4GS N2 C1 DOUB Y N 10 4GS C2 C1 SING N N 11 4GS C2 O1 DOUB N N 12 4GS O N1 SING Y N 13 4GS C1 C SING Y N 14 4GS C N1 DOUB Y N 15 4GS C N SING N N 16 4GS C7 H1 SING N N 17 4GS C7 H2 SING N N 18 4GS C4 H3 SING N N 19 4GS C4 H4 SING N N 20 4GS C6 H5 SING N N 21 4GS C6 H6 SING N N 22 4GS C5 H7 SING N N 23 4GS C5 H8 SING N N 24 4GS C3 H9 SING N N 25 4GS N4 H10 SING N N 26 4GS N H12 SING N N 27 4GS N H13 SING N N 28 4GS N3 H14 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 4GS SMILES ACDLabs 12.01 "c1(c(non1)N)C(=O)NC2CCNCC2" 4GS InChI InChI 1.03 "InChI=1S/C8H13N5O2/c9-7-6(12-15-13-7)8(14)11-5-1-3-10-4-2-5/h5,10H,1-4H2,(H2,9,13)(H,11,14)" 4GS InChIKey InChI 1.03 LGMVLTCRFMCVHB-UHFFFAOYSA-N 4GS SMILES_CANONICAL CACTVS 3.385 "Nc1nonc1C(=O)NC2CCNCC2" 4GS SMILES CACTVS 3.385 "Nc1nonc1C(=O)NC2CCNCC2" 4GS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CNCCC1NC(=O)c2c(non2)N" 4GS SMILES "OpenEye OEToolkits" 1.9.2 "C1CNCCC1NC(=O)c2c(non2)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 4GS "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-N-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxamide" 4GS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-azanyl-N-piperidin-4-yl-1,2,5-oxadiazole-3-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 4GS "Create component" 2015-03-18 RCSB 4GS "Initial release" 2016-03-16 RCSB #