data_4GY # _chem_comp.id 4GY _chem_comp.name "4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N4 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 224.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GY _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 4YQG _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 4GY N1 N1 N 0 1 N N N -21.417 43.410 -6.042 4.379 -1.427 0.414 N1 4GY 1 4GY N3 N2 N 0 1 Y N N -23.251 41.942 -6.607 4.425 0.957 -0.081 N3 4GY 2 4GY C6 C1 C 0 1 Y N N -21.271 41.516 -7.547 2.394 0.159 -0.073 C6 4GY 3 4GY C7 C2 C 0 1 N N N -19.894 41.592 -7.914 1.204 -0.718 0.018 C7 4GY 4 4GY C10 C3 C 0 1 N N N -18.157 40.467 -9.146 -1.204 -1.075 -0.096 C10 4GY 5 4GY C13 C4 C 0 1 N N N -18.984 40.393 -12.853 -4.943 -0.357 -0.668 C13 4GY 6 4GY C15 C5 C 0 1 N N N -16.588 40.939 -12.563 -3.905 1.610 0.469 C15 4GY 7 4GY C2 C6 C 0 1 Y N N -21.988 42.363 -6.674 3.821 -0.192 0.112 C2 4GY 8 4GY O4 O1 O 0 1 Y N N -23.304 40.830 -7.446 3.603 1.809 -0.324 O4 4GY 9 4GY N5 N3 N 0 1 Y N N -22.069 40.566 -8.031 2.450 1.446 -0.339 N5 4GY 10 4GY O8 O2 O 0 1 N N N -19.144 42.435 -7.444 1.337 -1.898 0.276 O8 4GY 11 4GY N9 N4 N 0 1 N N N -19.547 40.638 -8.829 -0.026 -0.207 -0.186 N9 4GY 12 4GY C11 C7 C 0 1 N N N -17.950 40.294 -10.629 -2.465 -0.252 -0.367 C11 4GY 13 4GY C12 C8 C 0 1 N N N -19.212 40.631 -11.381 -3.682 -1.180 -0.396 C12 4GY 14 4GY C14 C9 C 0 1 N N N -17.844 41.256 -13.336 -5.122 0.683 0.439 C14 4GY 15 4GY C16 C10 C 0 1 N N N -16.832 41.190 -11.097 -2.644 0.788 0.740 C16 4GY 16 4GY H1 H1 H 0 1 N N N -22.100 43.870 -5.474 3.807 -2.202 0.531 H1 4GY 17 4GY H2 H2 H 0 1 N N N -20.669 43.083 -5.464 5.340 -1.515 0.504 H2 4GY 18 4GY H3 H3 H 0 1 N N N -17.778 39.575 -8.625 -1.124 -1.873 -0.834 H3 4GY 19 4GY H4 H4 H 0 1 N N N -17.601 41.354 -8.808 -1.260 -1.508 0.903 H4 4GY 20 4GY H5 H5 H 0 1 N N N -19.897 40.648 -13.411 -4.848 0.147 -1.629 H5 4GY 21 4GY H6 H6 H 0 1 N N N -18.737 39.334 -13.018 -5.810 -1.018 -0.689 H6 4GY 22 4GY H7 H7 H 0 1 N N N -16.318 39.884 -12.716 -3.810 2.115 -0.493 H7 4GY 23 4GY H8 H8 H 0 1 N N N -15.767 41.582 -12.915 -4.032 2.352 1.257 H8 4GY 24 4GY H9 H9 H 0 1 N N N -20.245 40.072 -9.268 -0.133 0.735 -0.392 H9 4GY 25 4GY H10 H10 H 0 1 N N N -17.680 39.247 -10.833 -2.370 0.252 -1.329 H10 4GY 26 4GY H11 H11 H 0 1 N N N -19.470 41.687 -11.214 -3.777 -1.685 0.565 H11 4GY 27 4GY H12 H12 H 0 1 N N N -20.034 39.992 -11.027 -3.555 -1.921 -1.185 H12 4GY 28 4GY H13 H13 H 0 1 N N N -17.671 41.065 -14.405 -6.020 1.269 0.246 H13 4GY 29 4GY H14 H14 H 0 1 N N N -18.103 42.315 -13.190 -5.217 0.178 1.401 H14 4GY 30 4GY H15 H15 H 0 1 N N N -15.918 40.968 -10.527 -1.777 1.449 0.761 H15 4GY 31 4GY H16 H16 H 0 1 N N N -17.113 42.242 -10.944 -2.739 0.283 1.701 H16 4GY 32 # 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 4GY C14 C13 SING N N 1 4GY C14 C15 SING N N 2 4GY C13 C12 SING N N 3 4GY C15 C16 SING N N 4 4GY C12 C11 SING N N 5 4GY C16 C11 SING N N 6 4GY C11 C10 SING N N 7 4GY C10 N9 SING N N 8 4GY N9 C7 SING N N 9 4GY N5 C6 DOUB Y N 10 4GY N5 O4 SING Y N 11 4GY C7 C6 SING N N 12 4GY C7 O8 DOUB N N 13 4GY C6 C2 SING Y N 14 4GY O4 N3 SING Y N 15 4GY C2 N3 DOUB Y N 16 4GY C2 N1 SING N N 17 4GY N1 H1 SING N N 18 4GY N1 H2 SING N N 19 4GY C10 H3 SING N N 20 4GY C10 H4 SING N N 21 4GY C13 H5 SING N N 22 4GY C13 H6 SING N N 23 4GY C15 H7 SING N N 24 4GY C15 H8 SING N N 25 4GY N9 H9 SING N N 26 4GY C11 H10 SING N N 27 4GY C12 H11 SING N N 28 4GY C12 H12 SING N N 29 4GY C14 H13 SING N N 30 4GY C14 H14 SING N N 31 4GY C16 H15 SING N N 32 4GY C16 H16 SING N N 33 # 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 4GY SMILES ACDLabs 12.01 "Nc1nonc1C(=O)NCC2CCCCC2" 4GY InChI InChI 1.03 "InChI=1S/C10H16N4O2/c11-9-8(13-16-14-9)10(15)12-6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,11,14)(H,12,15)" 4GY InChIKey InChI 1.03 LMUMGZXENBDFGR-UHFFFAOYSA-N 4GY SMILES_CANONICAL CACTVS 3.385 "Nc1nonc1C(=O)NCC2CCCCC2" 4GY SMILES CACTVS 3.385 "Nc1nonc1C(=O)NCC2CCCCC2" 4GY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)CNC(=O)c2c(non2)N" 4GY SMILES "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)CNC(=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 4GY "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide" 4GY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-azanyl-N-(cyclohexylmethyl)-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 4GY "Create component" 2015-03-18 RCSB 4GY "Initial release" 2016-03-16 RCSB #