data_3BR # _chem_comp.id 3BR _chem_comp.name 1-BROMOPROPANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 Br" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-01 _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 122.992 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XVB _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 3BR BR1 BR1 BR 0 0 N N N 71.663 42.878 72.710 0.038 0.000 -1.060 BR1 3BR 1 3BR C1 C1 C 0 1 N N N 72.364 44.602 72.173 -0.659 0.000 0.777 C1 3BR 2 3BR C2 C2 C 0 1 N N N 71.347 45.532 71.485 0.507 0.000 1.766 C2 3BR 3 3BR C3 C3 C 0 1 N N N 72.026 46.856 71.109 -0.035 0.000 3.196 C3 3BR 4 3BR H11 1H1 H 0 1 N N N 73.262 44.468 71.526 -1.269 -0.890 0.934 H11 3BR 5 3BR H12 2H1 H 0 1 N N N 72.828 45.118 73.046 -1.269 0.890 0.934 H12 3BR 6 3BR H21 1H2 H 0 1 N N N 70.435 45.690 72.107 1.117 0.890 1.608 H21 3BR 7 3BR H22 2H2 H 0 1 N N N 70.861 45.046 70.607 1.117 -0.890 1.608 H22 3BR 8 3BR H31 1H3 H 0 1 N N N 72.938 46.698 70.487 0.796 0.000 3.901 H31 3BR 9 3BR H32 2H3 H 0 1 N N N 71.290 47.529 70.611 -0.645 0.890 3.353 H32 3BR 10 3BR H33 3H3 H 0 1 N N N 72.512 47.342 71.987 -0.645 -0.890 3.353 H33 3BR 11 # 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 3BR BR1 C1 SING N N 1 3BR C1 C2 SING N N 2 3BR C1 H11 SING N N 3 3BR C1 H12 SING N N 4 3BR C2 C3 SING N N 5 3BR C2 H21 SING N N 6 3BR C2 H22 SING N N 7 3BR C3 H31 SING N N 8 3BR C3 H32 SING N N 9 3BR C3 H33 SING N N 10 # 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 3BR SMILES ACDLabs 10.04 BrCCC 3BR SMILES_CANONICAL CACTVS 3.341 CCCBr 3BR SMILES CACTVS 3.341 CCCBr 3BR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCBr 3BR SMILES "OpenEye OEToolkits" 1.5.0 CCCBr 3BR InChI InChI 1.03 InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 3BR InChIKey InChI 1.03 CYNYIHKIEHGYOZ-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 3BR "SYSTEMATIC NAME" ACDLabs 10.04 1-bromopropane 3BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-bromopropane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3BR "Create component" 2004-11-01 RCSB 3BR "Modify descriptor" 2011-06-04 RCSB #