data_5BR # _chem_comp.id 5BR _chem_comp.name 1-BROMOPENTANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 Br" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-03 _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 151.045 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BR _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 1XVC _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 5BR BR1 BR1 BR 0 0 N N N 79.475 80.188 86.161 0.090 0.000 -1.989 BR1 5BR 1 5BR C1 C1 C 0 1 N N N 81.271 80.478 86.742 -0.802 0.000 -0.237 C1 5BR 2 5BR C2 C2 C 0 1 N N N 81.801 81.742 86.044 0.250 0.000 0.872 C2 5BR 3 5BR C3 C3 C 0 1 N N N 83.256 82.090 86.427 -0.444 0.000 2.235 C3 5BR 4 5BR C4 C4 C 0 1 N N N 84.036 82.803 85.304 0.609 0.000 3.344 C4 5BR 5 5BR C5 C5 C 0 1 N N N 85.215 83.694 85.724 -0.085 0.000 4.707 C5 5BR 6 5BR H11 1H1 H 0 1 N N N 81.925 79.590 86.579 -1.425 -0.890 -0.147 H11 5BR 7 5BR H12 2H1 H 0 1 N N N 81.362 80.529 87.852 -1.425 0.890 -0.147 H12 5BR 8 5BR H21 1H2 H 0 1 N N N 81.125 82.609 86.230 0.873 0.890 0.781 H21 5BR 9 5BR H22 2H2 H 0 1 N N N 81.693 81.657 84.938 0.873 -0.890 0.781 H22 5BR 10 5BR H31 1H3 H 0 1 N N N 83.802 81.180 86.770 -1.067 -0.890 2.325 H31 5BR 11 5BR H32 2H3 H 0 1 N N N 83.284 82.688 87.367 -1.067 0.890 2.325 H32 5BR 12 5BR H41 1H4 H 0 1 N N N 83.328 83.396 84.680 1.231 0.890 3.254 H41 5BR 13 5BR H42 2H4 H 0 1 N N N 84.387 82.050 84.561 1.231 -0.890 3.254 H42 5BR 14 5BR H51 1H5 H 0 1 N N N 85.923 83.101 86.349 0.664 0.000 5.498 H51 5BR 15 5BR H52 2H5 H 0 1 N N N 85.779 84.210 84.912 -0.708 0.890 4.798 H52 5BR 16 5BR H53 3H5 H 0 1 N N N 84.864 84.447 86.467 -0.708 -0.890 4.798 H53 5BR 17 # 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 5BR BR1 C1 SING N N 1 5BR C1 C2 SING N N 2 5BR C1 H11 SING N N 3 5BR C1 H12 SING N N 4 5BR C2 C3 SING N N 5 5BR C2 H21 SING N N 6 5BR C2 H22 SING N N 7 5BR C3 C4 SING N N 8 5BR C3 H31 SING N N 9 5BR C3 H32 SING N N 10 5BR C4 C5 SING N N 11 5BR C4 H41 SING N N 12 5BR C4 H42 SING N N 13 5BR C5 H51 SING N N 14 5BR C5 H52 SING N N 15 5BR C5 H53 SING N N 16 # 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 5BR SMILES ACDLabs 10.04 BrCCCCC 5BR SMILES_CANONICAL CACTVS 3.341 CCCCCBr 5BR SMILES CACTVS 3.341 CCCCCBr 5BR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCBr 5BR SMILES "OpenEye OEToolkits" 1.5.0 CCCCCBr 5BR InChI InChI 1.03 InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3 5BR InChIKey InChI 1.03 YZWKKMVJZFACSU-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 5BR "SYSTEMATIC NAME" ACDLabs 10.04 1-bromopentane 5BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-bromopentane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5BR "Create component" 2004-11-03 RCSB 5BR "Modify descriptor" 2011-06-04 RCSB #