data_RUV # _chem_comp.id RUV _chem_comp.name "4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-25 _chem_comp.pdbx_modified_date 2020-03-27 _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 245.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RUV _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 5R4I _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 RUV N1 N1 N 0 1 N N N -8.732 6.959 -10.183 4.134 -0.764 -0.323 N1 RUV 1 RUV N3 N2 N 0 1 Y N N -4.935 5.600 -16.891 -3.648 -0.333 0.083 N3 RUV 2 RUV C4 C1 C 0 1 Y N N -8.367 5.881 -12.318 2.330 0.836 -0.367 C4 RUV 3 RUV C5 C2 C 0 1 Y N N -7.556 5.551 -13.388 0.983 1.119 -0.318 C5 RUV 4 RUV C6 C3 C 0 1 Y N N -6.233 5.981 -13.440 0.058 0.083 -0.167 C6 RUV 5 RUV C7 C4 C 0 1 Y N N -5.736 6.736 -12.383 0.503 -1.238 -0.066 C7 RUV 6 RUV C8 C5 C 0 1 Y N N -6.538 7.071 -11.311 1.851 -1.514 -0.116 C8 RUV 7 RUV C10 C6 C 0 1 Y N N -3.908 6.397 -17.277 -4.660 -1.223 0.226 C10 RUV 8 RUV C1 C7 C 0 1 N N N -9.566 8.096 -8.212 6.488 -0.258 0.242 C1 RUV 9 RUV C11 C8 C 0 1 Y N N -4.968 4.534 -17.727 -4.230 0.888 0.007 C11 RUV 10 RUV C2 C9 C 0 1 N N N -8.427 7.452 -8.954 5.023 0.094 0.216 C2 RUV 11 RUV C3 C10 C 0 1 Y N N -7.865 6.641 -11.260 2.770 -0.480 -0.267 C3 RUV 12 RUV C9 C11 C 0 1 N N N -5.314 5.646 -14.563 -1.386 0.383 -0.113 C9 RUV 13 RUV N2 N3 N 0 1 N N N -5.774 5.829 -15.811 -2.277 -0.618 0.033 N2 RUV 14 RUV N4 N4 N 0 1 Y N N -3.333 5.858 -18.320 -5.776 -0.545 0.225 N4 RUV 15 RUV N5 N5 N 0 1 Y N N -4.012 4.666 -18.609 -5.520 0.709 0.095 N5 RUV 16 RUV O1 O1 O 0 1 N N N -7.307 7.388 -8.458 4.644 1.149 0.679 O1 RUV 17 RUV O2 O2 O 0 1 N N N -4.183 5.234 -14.349 -1.772 1.532 -0.200 O2 RUV 18 RUV H1 H1 H 0 1 N N N -9.704 6.798 -10.352 4.443 -1.576 -0.753 H1 RUV 19 RUV H2 H2 H 0 1 N N N -9.395 5.549 -12.301 3.045 1.636 -0.488 H2 RUV 20 RUV H3 H3 H 0 1 N N N -7.954 4.952 -14.194 0.642 2.141 -0.396 H3 RUV 21 RUV H4 H4 H 0 1 N N N -4.707 7.065 -12.401 -0.209 -2.041 0.051 H4 RUV 22 RUV H5 H5 H 0 1 N N N -6.136 7.669 -10.507 2.196 -2.534 -0.038 H5 RUV 23 RUV H6 H6 H 0 1 N N N -3.614 7.322 -16.802 -4.562 -2.294 0.321 H6 RUV 24 RUV H7 H7 H 0 1 N N N -9.211 8.456 -7.235 6.635 -1.236 -0.215 H7 RUV 25 RUV H8 H8 H 0 1 N N N -9.952 8.944 -8.797 7.052 0.492 -0.313 H8 RUV 26 RUV H9 H9 H 0 1 N N N -10.368 7.359 -8.061 6.837 -0.283 1.274 H9 RUV 27 RUV H10 H10 H 0 1 N N N -5.667 3.713 -17.674 -3.722 1.833 -0.107 H10 RUV 28 RUV H11 H11 H 0 1 N N N -6.716 6.129 -15.961 -1.969 -1.535 0.102 H11 RUV 29 # # 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 RUV N5 N4 SING Y N 1 RUV N5 C11 DOUB Y N 2 RUV N4 C10 DOUB Y N 3 RUV C11 N3 SING Y N 4 RUV C10 N3 SING Y N 5 RUV N3 N2 SING N N 6 RUV N2 C9 SING N N 7 RUV C9 O2 DOUB N N 8 RUV C9 C6 SING N N 9 RUV C6 C5 DOUB Y N 10 RUV C6 C7 SING Y N 11 RUV C5 C4 SING Y N 12 RUV C7 C8 DOUB Y N 13 RUV C4 C3 DOUB Y N 14 RUV C8 C3 SING Y N 15 RUV C3 N1 SING N N 16 RUV N1 C2 SING N N 17 RUV C2 O1 DOUB N N 18 RUV C2 C1 SING N N 19 RUV N1 H1 SING N N 20 RUV C4 H2 SING N N 21 RUV C5 H3 SING N N 22 RUV C7 H4 SING N N 23 RUV C8 H5 SING N N 24 RUV C10 H6 SING N N 25 RUV C1 H7 SING N N 26 RUV C1 H8 SING N N 27 RUV C1 H9 SING N N 28 RUV C11 H10 SING N N 29 RUV N2 H11 SING N N 30 # # 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 RUV SMILES ACDLabs 12.01 "N(C(C)=O)c1ccc(cc1)C(=O)Nn2cnnc2" RUV InChI InChI 1.03 "InChI=1S/C11H11N5O2/c1-8(17)14-10-4-2-9(3-5-10)11(18)15-16-6-12-13-7-16/h2-7H,1H3,(H,14,17)(H,15,18)" RUV InChIKey InChI 1.03 AGTLIJXMGDFIBI-UHFFFAOYSA-N RUV SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2" RUV SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2" RUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2" RUV SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2" # # 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 RUV "SYSTEMATIC NAME" ACDLabs 12.01 "4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide" RUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-acetamido-~{N}-(1,2,4-triazol-4-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RUV "Create component" 2020-02-25 RCSB RUV "Initial release" 2020-04-01 RCSB ##