data_BWM # _chem_comp.id BWM _chem_comp.name "N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-31 _chem_comp.pdbx_modified_date 2017-09-22 _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 244.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWM _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 6AU3 _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 BWM C4 C1 C 0 1 Y N N 16.627 60.287 6.722 -1.254 2.549 0.395 C4 BWM 1 BWM C5 C2 C 0 1 Y N N 16.824 60.208 5.354 -2.512 2.723 -0.151 C5 BWM 2 BWM C6 C3 C 0 1 Y N N 16.197 59.226 4.617 -3.191 1.644 -0.688 C6 BWM 3 BWM N1 N1 N 0 1 Y N N 14.280 57.434 7.240 -0.761 -1.061 -0.124 N1 BWM 4 BWM C7 C4 C 0 1 Y N N 15.353 58.314 5.235 -2.614 0.390 -0.680 C7 BWM 5 BWM C8 C5 C 0 1 Y N N 15.152 58.398 6.610 -1.350 0.212 -0.133 C8 BWM 6 BWM N2 N2 N 0 1 Y N N 13.544 55.604 8.199 0.369 -2.800 -0.682 N2 BWM 7 BWM C9 C6 C 0 1 Y N N 14.573 56.130 7.586 0.032 -1.606 -1.088 C9 BWM 8 BWM C10 C7 C 0 1 N N N 15.838 55.421 7.259 0.444 -0.953 -2.383 C10 BWM 9 BWM C11 C8 C 0 1 Y N N 12.988 57.644 7.659 -0.859 -2.005 0.854 C11 BWM 10 BWM C12 C9 C 0 1 N N N 12.224 58.892 7.432 -1.633 -1.883 2.141 C12 BWM 11 BWM N3 N3 N 0 1 Y N N 12.540 56.561 8.247 -0.158 -3.036 0.467 N3 BWM 12 BWM O O1 O 0 1 N N N 14.571 57.637 10.819 3.354 0.792 1.364 O BWM 13 BWM C1 C10 C 0 1 N N N 15.720 57.470 10.431 3.000 0.900 0.209 C1 BWM 14 BWM C C11 C 0 1 N N N 16.559 56.328 10.914 4.019 0.852 -0.900 C BWM 15 BWM N N4 N 0 1 N N N 16.284 58.276 9.521 1.694 1.062 -0.083 N BWM 16 BWM C2 C12 C 0 1 N N N 15.649 59.412 8.876 0.703 1.108 0.995 C2 BWM 17 BWM C3 C13 C 0 1 Y N N 15.794 59.382 7.374 -0.672 1.296 0.405 C3 BWM 18 BWM H1 H1 H 0 1 N N N 17.125 61.059 7.290 -0.725 3.394 0.810 H1 BWM 19 BWM H2 H2 H 0 1 N N N 17.472 60.919 4.862 -2.966 3.703 -0.158 H2 BWM 20 BWM H3 H3 H 0 1 N N N 16.364 59.166 3.552 -4.174 1.783 -1.114 H3 BWM 21 BWM H4 H4 H 0 1 N N N 14.858 57.548 4.656 -3.145 -0.452 -1.099 H4 BWM 22 BWM H5 H5 H 0 1 N N N 15.778 54.381 7.612 1.373 -0.404 -2.233 H5 BWM 23 BWM H6 H6 H 0 1 N N N 15.992 55.430 6.170 0.592 -1.719 -3.145 H6 BWM 24 BWM H7 H7 H 0 1 N N N 16.680 55.928 7.753 -0.337 -0.265 -2.707 H7 BWM 25 BWM H8 H8 H 0 1 N N N 11.207 58.778 7.835 -2.650 -2.245 1.990 H8 BWM 26 BWM H9 H9 H 0 1 N N N 12.728 59.728 7.939 -1.147 -2.477 2.915 H9 BWM 27 BWM H10 H10 H 0 1 N N N 12.170 59.097 6.353 -1.662 -0.838 2.450 H10 BWM 28 BWM H11 H11 H 0 1 N N N 15.980 55.723 11.627 5.014 0.716 -0.473 H11 BWM 29 BWM H12 H12 H 0 1 N N N 16.855 55.703 10.059 3.793 0.020 -1.566 H12 BWM 30 BWM H13 H13 H 0 1 N N N 17.459 56.719 11.411 3.990 1.786 -1.461 H13 BWM 31 BWM H14 H14 H 0 1 N N N 17.229 58.077 9.262 1.411 1.148 -1.007 H14 BWM 32 BWM H15 H15 H 0 1 N N N 16.110 60.336 9.256 0.733 0.175 1.556 H15 BWM 33 BWM H16 H16 H 0 1 N N N 14.578 59.406 9.127 0.929 1.941 1.661 H16 BWM 34 # 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 BWM C6 C7 DOUB Y N 1 BWM C6 C5 SING Y N 2 BWM C7 C8 SING Y N 3 BWM C5 C4 DOUB Y N 4 BWM C8 N1 SING N N 5 BWM C8 C3 DOUB Y N 6 BWM C4 C3 SING Y N 7 BWM N1 C9 SING Y N 8 BWM N1 C11 SING Y N 9 BWM C10 C9 SING N N 10 BWM C3 C2 SING N N 11 BWM C12 C11 SING N N 12 BWM C9 N2 DOUB Y N 13 BWM C11 N3 DOUB Y N 14 BWM N2 N3 SING Y N 15 BWM C2 N SING N N 16 BWM N C1 SING N N 17 BWM C1 O DOUB N N 18 BWM C1 C SING N N 19 BWM C4 H1 SING N N 20 BWM C5 H2 SING N N 21 BWM C6 H3 SING N N 22 BWM C7 H4 SING N N 23 BWM C10 H5 SING N N 24 BWM C10 H6 SING N N 25 BWM C10 H7 SING N N 26 BWM C12 H8 SING N N 27 BWM C12 H9 SING N N 28 BWM C12 H10 SING N N 29 BWM C H11 SING N N 30 BWM C H12 SING N N 31 BWM C H13 SING N N 32 BWM N H14 SING N N 33 BWM C2 H15 SING N N 34 BWM C2 H16 SING N N 35 # 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 BWM SMILES ACDLabs 12.01 "c2c(c(n1c(nnc1C)C)ccc2)CNC(=O)C" BWM InChI InChI 1.03 "InChI=1S/C13H16N4O/c1-9-15-16-10(2)17(9)13-7-5-4-6-12(13)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)" BWM InChIKey InChI 1.03 FLTCDBPTYKZRMD-UHFFFAOYSA-N BWM SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1ccccc1n2c(C)nnc2C" BWM SMILES CACTVS 3.385 "CC(=O)NCc1ccccc1n2c(C)nnc2C" BWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc(n1c2ccccc2CNC(=O)C)C" BWM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc(n1c2ccccc2CNC(=O)C)C" # 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 BWM "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide" BWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BWM "Create component" 2017-08-31 RCSB BWM "Initial release" 2017-09-27 RCSB #