data_NK5 # _chem_comp.id NK5 _chem_comp.name "~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 204.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NK5 _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 6TLD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NK5 C4 C1 C 0 1 Y N N 42.195 35.463 84.276 2.022 0.073 -0.001 C4 NK5 1 NK5 C2 C2 C 0 1 Y N N 39.953 35.826 85.042 4.296 0.832 -0.003 C2 NK5 2 NK5 C3 C3 C 0 1 Y N N 41.237 35.363 85.276 2.943 1.111 -0.002 C3 NK5 3 NK5 C1 C4 C 0 1 Y N N 39.621 36.380 83.821 4.733 -0.480 -0.003 C1 NK5 4 NK5 C6 C5 C 0 1 Y N N 40.572 36.467 82.824 3.818 -1.516 0.004 C6 NK5 5 NK5 C16 C6 C 0 1 Y N N 44.015 34.226 85.520 -0.358 -0.549 0.002 C16 NK5 6 NK5 C17 C7 C 0 1 N N N 45.918 32.527 85.767 -2.884 -0.413 -0.002 C17 NK5 7 NK5 C5 C8 C 0 1 Y N N 41.860 36.010 83.043 2.464 -1.243 0.005 C5 NK5 8 NK5 N12 N1 N 0 1 Y N N 43.537 35.049 84.525 0.648 0.352 0.001 N12 NK5 9 NK5 N13 N2 N 0 1 Y N N 44.343 34.807 83.319 0.053 1.622 0.001 N13 NK5 10 NK5 N14 N3 N 0 1 Y N N 45.326 33.789 83.717 -1.226 1.472 0.002 N14 NK5 11 NK5 C15 C9 C 0 1 Y N N 45.083 33.498 85.013 -1.525 0.161 -0.003 C15 NK5 12 NK5 N18 N4 N 0 1 N N N 46.120 31.362 85.143 -3.959 0.400 0.002 N18 NK5 13 NK5 O19 O1 O 0 1 N N N 47.252 30.597 85.418 -5.263 -0.151 0.002 O19 NK5 14 NK5 O20 O2 O 0 1 N N N 46.376 32.805 86.877 -3.034 -1.619 -0.006 O20 NK5 15 NK5 H1 H1 H 0 1 N N N 39.207 35.753 85.819 5.013 1.640 -0.004 H1 NK5 16 NK5 H2 H2 H 0 1 N N N 41.492 34.927 86.231 2.602 2.136 -0.002 H2 NK5 17 NK5 H3 H3 H 0 1 N N N 38.619 36.744 83.647 5.791 -0.695 -0.005 H3 NK5 18 NK5 H4 H4 H 0 1 N N N 40.309 36.894 81.867 4.162 -2.540 0.009 H4 NK5 19 NK5 H5 H5 H 0 1 N N N 43.625 34.158 86.525 -0.259 -1.625 0.002 H5 NK5 20 NK5 H6 H6 H 0 1 N N N 42.601 36.078 82.260 1.749 -2.053 0.011 H6 NK5 21 NK5 H7 H7 H 0 1 N N N 45.453 31.037 84.473 -3.839 1.363 0.005 H7 NK5 22 NK5 H8 H8 H 0 1 N N N 47.689 30.943 86.187 -5.969 0.510 0.005 H8 NK5 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 NK5 C6 C5 DOUB Y N 1 NK5 C6 C1 SING Y N 2 NK5 C5 C4 SING Y N 3 NK5 N13 N14 DOUB Y N 4 NK5 N13 N12 SING Y N 5 NK5 N14 C15 SING Y N 6 NK5 C1 C2 DOUB Y N 7 NK5 C4 N12 SING N N 8 NK5 C4 C3 DOUB Y N 9 NK5 N12 C16 SING Y N 10 NK5 C15 C16 DOUB Y N 11 NK5 C15 C17 SING N N 12 NK5 C2 C3 SING Y N 13 NK5 N18 O19 SING N N 14 NK5 N18 C17 SING N N 15 NK5 C17 O20 DOUB N N 16 NK5 C2 H1 SING N N 17 NK5 C3 H2 SING N N 18 NK5 C1 H3 SING N N 19 NK5 C6 H4 SING N N 20 NK5 C16 H5 SING N N 21 NK5 C5 H6 SING N N 22 NK5 N18 H7 SING N N 23 NK5 O19 H8 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 NK5 InChI InChI 1.03 "InChI=1S/C9H8N4O2/c14-9(11-15)8-6-13(12-10-8)7-4-2-1-3-5-7/h1-6,15H,(H,11,14)" NK5 InChIKey InChI 1.03 ALZYWLPUOFGSEC-UHFFFAOYSA-N NK5 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1cn(nn1)c2ccccc2" NK5 SMILES CACTVS 3.385 "ONC(=O)c1cn(nn1)c2ccccc2" NK5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)C(=O)NO" NK5 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)C(=O)NO" # _pdbx_chem_comp_identifier.comp_id NK5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-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 NK5 "Create component" 2019-12-03 PDBE NK5 "Initial release" 2019-12-18 RCSB ##