data_MW5 # _chem_comp.id MW5 _chem_comp.name "6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-11 _chem_comp.pdbx_modified_date 2011-08-19 _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 260.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MW5 _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 2YC3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MW5 O O O 0 1 N N N 17.109 55.469 -19.649 0.567 -1.924 1.260 O MW5 1 MW5 C5 C5 C 0 1 N N N 16.812 56.668 -19.345 0.960 -0.894 0.735 C5 MW5 2 MW5 N2 N2 N 0 1 N N N 17.640 57.688 -19.669 2.151 -0.856 0.105 N2 MW5 3 MW5 N3 N3 N 0 1 N N N 18.797 57.632 -20.324 3.141 -1.824 -0.105 N3 MW5 4 MW5 C1 C1 C 0 1 N N N 19.201 58.876 -20.361 4.107 -1.281 -0.776 C1 MW5 5 MW5 C4 C4 C 0 1 N N N 15.643 56.970 -18.692 0.178 0.268 0.770 C4 MW5 6 MW5 C3 C3 C 0 1 N N N 15.403 58.339 -18.458 0.660 1.410 0.163 C3 MW5 7 MW5 CL CL CL 0 0 N N N 13.910 58.794 -17.739 -0.280 2.869 0.187 CL MW5 8 MW5 N4 N4 N 0 1 N N N 16.195 59.345 -18.820 1.845 1.393 -0.439 N4 MW5 9 MW5 C2 C2 C 0 1 N N N 17.329 59.017 -19.459 2.580 0.294 -0.477 C2 MW5 10 MW5 N1 N1 N 0 1 N N N 18.290 59.773 -19.888 3.802 0.028 -1.027 N1 MW5 11 MW5 C6 C6 C 0 1 N N N 14.659 55.945 -18.205 -1.163 0.270 1.457 C6 MW5 12 MW5 C7 C7 C 0 1 Y N N 13.650 55.382 -19.180 -2.217 -0.230 0.502 C7 MW5 13 MW5 C12 C12 C 0 1 Y N N 13.938 55.202 -20.539 -2.509 -1.579 0.441 C12 MW5 14 MW5 C11 C11 C 0 1 Y N N 13.000 54.666 -21.402 -3.476 -2.038 -0.434 C11 MW5 15 MW5 C10 C10 C 0 1 Y N N 11.810 54.203 -20.919 -4.150 -1.147 -1.248 C10 MW5 16 MW5 C9 C9 C 0 1 Y N N 11.547 54.363 -19.553 -3.858 0.203 -1.186 C9 MW5 17 MW5 C8 C8 C 0 1 Y N N 12.457 54.954 -18.726 -2.895 0.662 -0.308 C8 MW5 18 MW5 H1 H1 H 0 1 N N N 20.172 59.167 -20.734 5.012 -1.783 -1.088 H1 MW5 19 MW5 HA HA H 0 1 N N N 18.349 60.771 -19.875 4.357 0.659 -1.512 HA MW5 20 MW5 H61C H61C H 0 0 N N N 15.251 55.092 -17.842 -1.125 -0.381 2.330 H61C MW5 21 MW5 H62C H62C H 0 0 N N N 14.082 56.425 -17.401 -1.409 1.285 1.770 H62C MW5 22 MW5 H12 H12 H 0 1 N N N 14.908 55.486 -20.919 -1.983 -2.276 1.077 H12 MW5 23 MW5 H8 H8 H 0 1 N N N 12.214 55.082 -17.681 -2.669 1.717 -0.256 H8 MW5 24 MW5 H11 H11 H 0 1 N N N 13.209 54.614 -22.460 -3.704 -3.092 -0.483 H11 MW5 25 MW5 H10 H10 H 0 1 N N N 11.093 53.727 -21.571 -4.905 -1.505 -1.933 H10 MW5 26 MW5 H9 H9 H 0 1 N N N 10.609 54.013 -19.148 -4.385 0.899 -1.822 H9 MW5 27 # 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 MW5 O C5 DOUB N N 1 MW5 C5 N2 SING N N 2 MW5 C5 C4 SING N N 3 MW5 N2 N3 SING N N 4 MW5 N2 C2 SING N N 5 MW5 N3 C1 DOUB N N 6 MW5 C1 N1 SING N N 7 MW5 C4 C3 DOUB N N 8 MW5 C4 C6 SING N N 9 MW5 C3 CL SING N N 10 MW5 C3 N4 SING N N 11 MW5 N4 C2 DOUB N N 12 MW5 C2 N1 SING N N 13 MW5 C6 C7 SING N N 14 MW5 C7 C12 SING Y N 15 MW5 C7 C8 DOUB Y N 16 MW5 C12 C11 DOUB Y N 17 MW5 C11 C10 SING Y N 18 MW5 C10 C9 DOUB Y N 19 MW5 C9 C8 SING Y N 20 MW5 C1 H1 SING N N 21 MW5 N1 HA SING N N 22 MW5 C6 H61C SING N N 23 MW5 C6 H62C SING N N 24 MW5 C12 H12 SING N N 25 MW5 C8 H8 SING N N 26 MW5 C11 H11 SING N N 27 MW5 C10 H10 SING N N 28 MW5 C9 H9 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 MW5 SMILES ACDLabs 12.01 "ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3" MW5 SMILES_CANONICAL CACTVS 3.370 "ClC1=C(Cc2ccccc2)C(=O)N3N=CNC3=N1" MW5 SMILES CACTVS 3.370 "ClC1=C(Cc2ccccc2)C(=O)N3N=CNC3=N1" MW5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2=C(N=C3NC=NN3C2=O)Cl" MW5 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2=C(N=C3NC=NN3C2=O)Cl" MW5 InChI InChI 1.03 "InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)" MW5 InChIKey InChI 1.03 MQEBPOLOTAZMKF-UHFFFAOYSA-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 MW5 "SYSTEMATIC NAME" ACDLabs 12.01 "6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one" MW5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-chloro-6-(phenylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MW5 "Create component" 2011-03-11 EBI MW5 "Modify aromatic_flag" 2011-06-04 RCSB MW5 "Modify descriptor" 2011-06-04 RCSB #