data_8VY # _chem_comp.id 8VY _chem_comp.name "1,3-bis(bromomethyl)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 Br2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha,alpha'-dibromo-m-xylene" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 263.957 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5V2P _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 8VY C1 C1 C 0 1 Y N N 37.120 -4.834 141.296 1.057 -0.529 -0.562 C1 8VY 1 8VY C2 C2 C 0 1 Y N N 36.535 -3.578 141.415 0.000 0.162 -0.001 C2 8VY 2 8VY C3 C3 C 0 1 Y N N 35.976 -2.963 140.300 -1.057 -0.528 0.563 C3 8VY 3 8VY C4 C4 C 0 1 Y N N 36.000 -3.601 139.066 -1.056 -1.911 0.564 C4 8VY 4 8VY C5 C5 C 0 1 Y N N 36.582 -4.858 138.945 0.000 -2.602 0.003 C5 8VY 5 8VY C6 C6 C 0 1 Y N N 37.143 -5.474 140.059 1.054 -1.912 -0.566 C6 8VY 6 8VY "C1'" C7 C 0 1 N N N 37.721 -5.506 142.507 2.209 0.224 -1.176 "C1'" 8VY 7 8VY "C3'" C8 C 0 1 N N N 35.338 -1.603 140.422 -2.209 0.226 1.175 "C3'" 8VY 8 8VY BR1 BR1 BR 0 0 N Y N 36.270 -6.060 143.447 3.581 0.552 0.194 BR1 8VY 9 8VY H1 H1 H 0 1 N N N 36.515 -3.080 142.373 0.000 1.242 -0.001 H1 8VY 10 8VY H2 H2 H 0 1 N N N 35.567 -3.121 138.201 -1.882 -2.450 1.005 H2 8VY 11 8VY H3 H3 H 0 1 N N N 36.598 -5.356 137.987 0.001 -3.682 0.004 H3 8VY 12 8VY H4 H4 H 0 1 N N N 37.597 -6.449 139.965 1.880 -2.452 -1.005 H4 8VY 13 8VY H5 H5 H 0 1 N N N 38.348 -6.360 142.212 2.639 -0.366 -1.985 H5 8VY 14 8VY H6 H6 H 0 1 N N N 38.322 -4.795 143.094 1.853 1.176 -1.569 H6 8VY 15 8VY H7 H7 H 0 1 N N N 35.847 -1.099 141.257 -2.638 -0.363 1.986 H7 8VY 16 8VY H8 H8 H 0 1 N N N 35.561 -1.074 139.484 -1.852 1.179 1.567 H8 8VY 17 8VY BR2 BR2 BR 0 0 N Y N 33.558 -1.389 140.712 -3.581 0.552 -0.194 BR2 8VY 18 # # 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 8VY C5 C4 DOUB Y N 1 8VY C5 C6 SING Y N 2 8VY C4 C3 SING Y N 3 8VY C6 C1 DOUB Y N 4 8VY C3 "C3'" SING N N 5 8VY C3 C2 DOUB Y N 6 8VY C1 C2 SING Y N 7 8VY C1 "C1'" SING N N 8 8VY "C1'" BR1 SING N N 9 8VY C2 H1 SING N N 10 8VY C4 H2 SING N N 11 8VY C5 H3 SING N N 12 8VY C6 H4 SING N N 13 8VY "C1'" H5 SING N N 14 8VY "C1'" H6 SING N N 15 8VY "C3'" H7 SING N N 16 8VY "C3'" H8 SING N N 17 8VY "C3'" BR2 SING N N 18 # # 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 8VY InChI InChI 1.03 "InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2" 8VY InChIKey InChI 1.03 OXHOPZLBSSTTBU-UHFFFAOYSA-N 8VY SMILES_CANONICAL CACTVS 3.385 "BrCc1cccc(CBr)c1" 8VY SMILES CACTVS 3.385 "BrCc1cccc(CBr)c1" 8VY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)CBr)CBr" 8VY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)CBr)CBr" # _pdbx_chem_comp_identifier.comp_id 8VY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1,3-bis(bromomethyl)benzene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8VY "Create component" 2017-03-08 RCSB 8VY "Initial release" 2017-07-19 RCSB 8VY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8VY _pdbx_chem_comp_synonyms.name "alpha,alpha'-dibromo-m-xylene" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##