data_BBU # _chem_comp.id BBU _chem_comp.name 1-BROMOBUTANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 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 137.018 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBU _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 BBU BR1 BR1 BR 0 0 N N N 103.047 71.809 76.323 -0.103 0.000 -1.495 BR1 BBU 1 BBU C1 C1 C 0 1 N N N 103.227 73.709 76.587 0.821 0.000 0.239 C1 BBU 2 BBU C2 C2 C 0 1 N N N 104.421 74.338 75.856 -0.211 0.000 1.368 C2 BBU 3 BBU C3 C3 C 0 1 N N N 104.455 75.842 76.137 0.508 0.000 2.718 C3 BBU 4 BBU C4 C4 C 0 1 N N N 104.333 76.598 74.807 -0.524 0.000 3.847 C4 BBU 5 BBU H11 1H1 H 0 1 N N N 103.266 73.949 77.675 1.445 0.890 0.318 H11 BBU 6 BBU H12 2H1 H 0 1 N N N 102.282 74.232 76.311 1.445 -0.890 0.318 H12 BBU 7 BBU H21 1H2 H 0 1 N N N 104.413 74.113 74.764 -0.836 -0.890 1.289 H21 BBU 8 BBU H22 2H2 H 0 1 N N N 105.384 73.839 76.114 -0.836 0.890 1.289 H22 BBU 9 BBU H31 1H3 H 0 1 N N N 105.357 76.146 76.718 1.132 0.890 2.797 H31 BBU 10 BBU H32 2H3 H 0 1 N N N 103.681 76.154 76.877 1.132 -0.890 2.797 H32 BBU 11 BBU H41 1H4 H 0 1 N N N 103.431 76.294 74.226 -0.011 0.000 4.808 H41 BBU 12 BBU H42 2H4 H 0 1 N N N 104.358 77.694 75.012 -1.149 0.890 3.768 H42 BBU 13 BBU H43 3H4 H 0 1 N N N 105.107 76.286 74.068 -1.149 -0.890 3.768 H43 BBU 14 # 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 BBU BR1 C1 SING N N 1 BBU C1 C2 SING N N 2 BBU C1 H11 SING N N 3 BBU C1 H12 SING N N 4 BBU C2 C3 SING N N 5 BBU C2 H21 SING N N 6 BBU C2 H22 SING N N 7 BBU C3 C4 SING N N 8 BBU C3 H31 SING N N 9 BBU C3 H32 SING N N 10 BBU C4 H41 SING N N 11 BBU C4 H42 SING N N 12 BBU C4 H43 SING N N 13 # 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 BBU SMILES ACDLabs 10.04 BrCCCC BBU SMILES_CANONICAL CACTVS 3.341 CCCCBr BBU SMILES CACTVS 3.341 CCCCBr BBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCBr BBU SMILES "OpenEye OEToolkits" 1.5.0 CCCCBr BBU InChI InChI 1.03 InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3 BBU InChIKey InChI 1.03 MPPPKRYCTPRNTB-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 BBU "SYSTEMATIC NAME" ACDLabs 10.04 1-bromobutane BBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-bromobutane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BBU "Create component" 2004-11-01 RCSB BBU "Modify descriptor" 2011-06-04 RCSB #