data_W2D # _chem_comp.id W2D _chem_comp.name "2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-03 _chem_comp.pdbx_modified_date 2014-07-03 _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 398.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W2D _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 4CWQ _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 W2D C21 C21 C 0 1 Y N N 3.210 12.799 24.395 -3.308 0.701 0.783 C21 W2D 1 W2D C22 C22 C 0 1 Y N N 4.032 13.801 24.771 -4.172 -0.377 0.680 C22 W2D 2 W2D O23 O23 O 0 1 N N N 3.681 15.049 25.208 -4.830 -1.104 1.631 O23 W2D 3 W2D C24 C24 C 0 1 N N N 4.941 15.770 25.406 -5.234 -2.319 0.974 C24 W2D 4 W2D O25 O25 O 0 1 N N N 5.975 14.815 25.171 -5.354 -1.937 -0.409 O25 W2D 5 W2D C26 C26 C 0 1 Y N N 5.359 13.653 24.752 -4.494 -0.890 -0.574 C26 W2D 6 W2D C27 C27 C 0 1 Y N N 5.916 12.483 24.351 -3.949 -0.319 -1.712 C27 W2D 7 W2D C28 C28 C 0 1 Y N N 5.114 11.392 23.958 -3.087 0.756 -1.602 C28 W2D 8 W2D C20 C20 C 0 1 Y N N 3.718 11.568 23.982 -2.768 1.266 -0.357 C20 W2D 9 W2D C19 C19 C 0 1 N N N 2.817 10.539 23.594 -1.829 2.438 -0.243 C19 W2D 10 W2D C9 C9 C 0 1 Y N N 1.977 10.119 24.659 -0.412 1.938 -0.124 C9 W2D 11 W2D N8 N8 N 0 1 Y N N 2.485 9.324 25.617 -0.206 0.655 -0.135 N8 W2D 12 W2D C7 C7 C 0 1 Y N N 1.716 8.908 26.665 1.037 0.126 -0.032 C7 W2D 13 W2D C6 C6 C 0 1 Y N N 2.253 8.084 27.652 1.250 -1.255 -0.044 C6 W2D 14 W2D C5 C5 C 0 1 Y N N 1.477 7.641 28.719 2.521 -1.745 0.062 C5 W2D 15 W2D S2 S2 S 0 1 N N N 2.132 6.592 29.972 2.783 -3.487 0.046 S2 W2D 16 W2D O3 O3 O 0 1 N N N 3.599 6.348 29.739 4.023 -3.713 0.702 O3 W2D 17 W2D O1 O1 O 0 1 N N N 1.398 5.258 29.926 1.562 -4.081 0.465 O1 W2D 18 W2D N4 N4 N 0 1 N N N 1.789 7.296 31.536 3.001 -3.935 -1.533 N4 W2D 19 W2D C18 C18 C 0 1 Y N N 0.147 8.023 28.806 3.609 -0.891 0.183 C18 W2D 20 W2D C17 C17 C 0 1 Y N N -0.404 8.850 27.825 3.433 0.465 0.198 C17 W2D 21 W2D C16 C16 C 0 1 Y N N 0.377 9.305 26.748 2.148 0.993 0.091 C16 W2D 22 W2D C15 C15 C 0 1 Y N N -0.125 10.098 25.781 1.891 2.436 0.100 C15 W2D 23 W2D N14 N14 N 0 1 Y N N -1.340 10.633 25.582 2.650 3.508 0.195 N14 W2D 24 W2D N10 N10 N 0 1 Y N N 0.682 10.495 24.774 0.591 2.850 -0.015 N10 W2D 25 W2D N11 N11 N 0 1 Y N N 0.011 11.253 23.981 0.627 4.251 0.015 N11 W2D 26 W2D C12 C12 C 0 1 Y N N -1.244 11.327 24.453 1.888 4.602 0.150 C12 W2D 27 W2D N13 N13 N 0 1 N N N -2.241 12.020 23.876 2.355 5.913 0.224 N13 W2D 28 W2D H21 H21 H 0 1 N N N 2.141 12.953 24.414 -3.060 1.103 1.754 H21 W2D 29 W2D H241 H241 H 0 0 N N N 5.021 16.605 24.694 -4.474 -3.091 1.094 H241 W2D 30 W2D H242 H242 H 0 0 N N N 5.003 16.157 26.434 -6.194 -2.663 1.360 H242 W2D 31 W2D H27 H27 H 0 1 N N N 6.991 12.386 24.332 -4.197 -0.715 -2.686 H27 W2D 32 W2D H28 H28 H 0 1 N N N 5.555 10.456 23.650 -2.662 1.199 -2.491 H28 W2D 33 W2D H191 H191 H 0 0 N N N 2.186 10.914 22.774 -1.919 3.064 -1.131 H191 W2D 34 W2D H192 H192 H 0 0 N N N 3.400 9.675 23.243 -2.083 3.023 0.641 H192 W2D 35 W2D H6 H6 H 0 1 N N N 3.289 7.784 27.588 0.413 -1.931 -0.137 H6 W2D 36 W2D H18 H18 H 0 1 N N N -0.461 7.682 29.631 4.604 -1.302 0.265 H18 W2D 37 W2D H41N H41N H 0 0 N N N 2.157 6.707 32.255 2.969 -3.267 -2.236 H41N W2D 38 W2D H42N H42N H 0 0 N N N 2.214 8.199 31.595 3.162 -4.866 -1.756 H42N W2D 39 W2D H17 H17 H 0 1 N N N -1.441 9.143 27.894 4.285 1.123 0.292 H17 W2D 40 W2D H131 H131 H 0 0 N N N -3.070 11.934 24.428 3.306 6.084 0.316 H131 W2D 41 W2D H132 H132 H 0 0 N N N -1.983 12.984 23.811 1.730 6.653 0.183 H132 W2D 42 # 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 W2D C21 C22 SING Y N 1 W2D C21 C20 DOUB Y N 2 W2D C22 O23 SING N N 3 W2D C22 C26 DOUB Y N 4 W2D O23 C24 SING N N 5 W2D C24 O25 SING N N 6 W2D O25 C26 SING N N 7 W2D C26 C27 SING Y N 8 W2D C27 C28 DOUB Y N 9 W2D C28 C20 SING Y N 10 W2D C20 C19 SING N N 11 W2D C19 C9 SING N N 12 W2D C9 N8 DOUB Y N 13 W2D C9 N10 SING Y N 14 W2D N8 C7 SING Y N 15 W2D C7 C6 SING Y N 16 W2D C7 C16 DOUB Y N 17 W2D C6 C5 DOUB Y N 18 W2D C5 S2 SING N N 19 W2D C5 C18 SING Y N 20 W2D S2 O3 DOUB N N 21 W2D S2 O1 DOUB N N 22 W2D S2 N4 SING N N 23 W2D C18 C17 DOUB Y N 24 W2D C17 C16 SING Y N 25 W2D C16 C15 SING Y N 26 W2D C15 N14 DOUB Y N 27 W2D C15 N10 SING Y N 28 W2D N14 C12 SING Y N 29 W2D N10 N11 SING Y N 30 W2D N11 C12 DOUB Y N 31 W2D C12 N13 SING N N 32 W2D C21 H21 SING N N 33 W2D C24 H241 SING N N 34 W2D C24 H242 SING N N 35 W2D C27 H27 SING N N 36 W2D C28 H28 SING N N 37 W2D C19 H191 SING N N 38 W2D C19 H192 SING N N 39 W2D C6 H6 SING N N 40 W2D C18 H18 SING N N 41 W2D N4 H41N SING N N 42 W2D N4 H42N SING N N 43 W2D C17 H17 SING N N 44 W2D N13 H131 SING N N 45 W2D N13 H132 SING N N 46 # 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 W2D SMILES ACDLabs 12.01 "O=S(=O)(N)c1cc2nc(n3nc(nc3c2cc1)N)Cc4ccc5OCOc5c4" W2D InChI InChI 1.03 "InChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)" W2D InChIKey InChI 1.03 ZQQVJQOAKZOWGL-UHFFFAOYSA-N W2D SMILES_CANONICAL CACTVS 3.385 "Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O" W2D SMILES CACTVS 3.385 "Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O" W2D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)S(=O)(=O)N)OCO2" W2D SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)S(=O)(=O)N)OCO2" # 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 W2D "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide" W2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W2D "Create component" 2014-04-03 EBI W2D "Initial release" 2014-07-08 RCSB #