data_BXB # _chem_comp.id BXB _chem_comp.name "N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 324.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXB _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 3INJ _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 BXB C1 C1 C 0 1 Y N N 7.923 -26.931 42.929 2.672 0.080 0.065 C1 BXB 1 BXB C2 C2 C 0 1 Y N N 8.069 -26.972 41.462 3.317 -1.019 -0.509 C2 BXB 2 BXB C3 C3 C 0 1 Y N N 8.437 -25.825 40.776 4.338 -0.819 -1.417 C3 BXB 3 BXB C4 C4 C 0 1 Y N N 8.677 -24.642 41.476 4.723 0.465 -1.758 C4 BXB 4 BXB C5 C5 C 0 1 Y N N 8.561 -24.548 42.867 4.089 1.558 -1.194 C5 BXB 5 BXB C6 C6 C 0 1 Y N N 8.201 -25.657 43.621 3.066 1.374 -0.285 C6 BXB 6 BXB C7 C7 C 0 1 N N N 7.551 -28.148 43.729 1.575 -0.126 1.033 C7 BXB 7 BXB N8 N8 N 0 1 N N N 6.321 -28.265 44.216 0.302 -0.216 0.599 N8 BXB 8 BXB O9 O9 O 0 1 N N N 8.406 -29.004 43.923 1.821 -0.214 2.220 O9 BXB 9 BXB CL10 CL10 CL 0 0 N N N 7.747 -28.509 40.616 2.837 -2.632 -0.082 CL10 BXB 10 BXB CL11 CL11 CL 0 0 N N N 8.034 -25.594 45.407 2.272 2.746 0.422 CL11 BXB 11 BXB C12 C12 C 0 1 N N N 5.987 -29.351 45.117 -0.786 -0.420 1.558 C12 BXB 12 BXB C13 C13 C 0 1 Y N N 5.029 -28.889 46.198 -2.099 -0.485 0.822 C13 BXB 13 BXB C14 C14 C 0 1 Y N N 3.725 -29.403 46.191 -2.578 -1.701 0.372 C14 BXB 14 BXB C15 C15 C 0 1 Y N N 2.758 -29.047 47.137 -3.782 -1.766 -0.305 C15 BXB 15 BXB C16 C16 C 0 1 Y N N 3.148 -28.140 48.106 -4.512 -0.612 -0.533 C16 BXB 16 BXB C17 C17 C 0 1 Y N N 4.500 -27.600 48.120 -4.030 0.614 -0.079 C17 BXB 17 BXB C18 C18 C 0 1 Y N N 5.446 -27.968 47.172 -2.826 0.671 0.603 C18 BXB 18 BXB O19 O19 O 0 1 N N N 4.596 -26.752 49.177 -4.922 1.588 -0.423 O19 BXB 19 BXB C20 C20 C 0 1 N N N 3.375 -26.847 49.952 -6.147 0.897 -0.731 C20 BXB 20 BXB O21 O21 O 0 1 N N N 2.447 -27.612 49.151 -5.706 -0.405 -1.161 O21 BXB 21 BXB H3 H3 H 0 1 N N N 8.538 -25.847 39.701 4.838 -1.667 -1.861 H3 BXB 22 BXB H4 H4 H 0 1 N N N 8.964 -23.762 40.920 5.523 0.616 -2.469 H4 BXB 23 BXB H5 H5 H 0 1 N N N 8.753 -23.606 43.358 4.395 2.558 -1.466 H5 BXB 24 BXB HN8 HN8 H 0 1 N N N 5.620 -27.599 43.960 0.107 -0.146 -0.349 HN8 BXB 25 BXB H12 H12 H 0 1 N N N 5.512 -30.159 44.541 -0.625 -1.354 2.097 H12 BXB 26 BXB H12A H12A H 0 0 N N N 6.909 -29.718 45.591 -0.807 0.409 2.266 H12A BXB 27 BXB H14 H14 H 0 1 N N N 3.454 -30.107 45.418 -2.009 -2.603 0.548 H14 BXB 28 BXB H15 H15 H 0 1 N N N 1.760 -29.458 47.112 -4.153 -2.718 -0.656 H15 BXB 29 BXB H18 H18 H 0 1 N N N 6.449 -27.567 47.184 -2.451 1.619 0.960 H18 BXB 30 BXB H20 H20 H 0 1 N N N 3.564 -27.351 50.911 -6.773 0.814 0.157 H20 BXB 31 BXB H20A H20A H 0 0 N N N 2.971 -25.845 50.161 -6.682 1.405 -1.533 H20A BXB 32 # 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 BXB C1 C2 DOUB Y N 1 BXB C1 C6 SING Y N 2 BXB C1 C7 SING N N 3 BXB C2 C3 SING Y N 4 BXB C2 CL10 SING N N 5 BXB C3 C4 DOUB Y N 6 BXB C4 C5 SING Y N 7 BXB C5 C6 DOUB Y N 8 BXB C6 CL11 SING N N 9 BXB C7 N8 SING N N 10 BXB C7 O9 DOUB N N 11 BXB N8 C12 SING N N 12 BXB C12 C13 SING N N 13 BXB C13 C14 DOUB Y N 14 BXB C13 C18 SING Y N 15 BXB C14 C15 SING Y N 16 BXB C15 C16 DOUB Y N 17 BXB C16 C17 SING Y N 18 BXB C16 O21 SING N N 19 BXB C17 C18 DOUB Y N 20 BXB C17 O19 SING N N 21 BXB O19 C20 SING N N 22 BXB C20 O21 SING N N 23 BXB C3 H3 SING N N 24 BXB C4 H4 SING N N 25 BXB C5 H5 SING N N 26 BXB N8 HN8 SING N N 27 BXB C12 H12 SING N N 28 BXB C12 H12A SING N N 29 BXB C14 H14 SING N N 30 BXB C15 H15 SING N N 31 BXB C18 H18 SING N N 32 BXB C20 H20 SING N N 33 BXB C20 H20A SING N N 34 # 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 BXB SMILES ACDLabs 11.02 "Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2" BXB SMILES_CANONICAL CACTVS 3.352 "Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2" BXB SMILES CACTVS 3.352 "Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2" BXB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl" BXB SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl" BXB InChI InChI 1.03 "InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)" BXB InChIKey InChI 1.03 NMKJFZCBCIUYHI-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 BXB "SYSTEMATIC NAME" ACDLabs 11.02 "N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide" BXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichloro-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 BXB "Create component" 2009-08-13 RCSB BXB "Modify aromatic_flag" 2011-06-04 RCSB BXB "Modify descriptor" 2011-06-04 RCSB #