data_NBU # _chem_comp.id NBU _chem_comp.name N-BUTANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-10 _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 "BUT, SBU" _chem_comp.formula_weight 58.122 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NBU _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 1QMS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NBU C1 C1 C 0 1 N N N -0.868 1.265 -10.439 -0.137 0.000 1.920 C1 NBU 1 NBU C2 C2 C 0 1 N N N 0.093 0.303 -9.730 0.535 0.000 0.546 C2 NBU 2 NBU C3 C3 C 0 1 N N N -0.302 -0.029 -8.282 -0.535 0.000 -0.546 C3 NBU 3 NBU C4 C4 C 0 1 N N N -0.275 1.205 -7.365 0.137 0.000 -1.920 C4 NBU 4 NBU H11 H11 H 0 1 N N N -0.983 2.167 -9.837 -0.758 -0.890 2.020 H11 NBU 5 NBU H12 H12 H 0 1 N N N -0.432 1.543 -11.398 0.625 0.000 2.698 H12 NBU 6 NBU H13 H13 H 0 1 N N N -0.993 2.200 -9.844 -0.758 0.890 2.020 H13 NBU 7 NBU H21 H21 H 0 1 N N N 1.085 0.754 -9.722 1.156 0.890 0.445 H21 NBU 8 NBU H22 H22 H 0 1 N N N 0.142 -0.624 -10.302 1.156 -0.890 0.445 H22 NBU 9 NBU H31 H31 H 0 1 N N N 0.418 -0.761 -7.911 -1.156 -0.890 -0.445 H31 NBU 10 NBU H32 H32 H 0 1 N N N -1.294 -0.480 -8.253 -1.156 0.890 -0.445 H32 NBU 11 NBU H41 H41 H 0 1 N N N 0.617 1.798 -7.565 -0.625 0.000 -2.698 H41 NBU 12 NBU H42 H42 H 0 1 N N N -1.148 1.821 -7.560 0.758 0.890 -2.020 H42 NBU 13 NBU H43 H43 H 0 1 N N N -0.910 2.023 -7.776 0.758 -0.890 -2.020 H43 NBU 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 NBU C1 C2 SING N N 1 NBU C1 H11 SING N N 2 NBU C1 H12 SING N N 3 NBU C1 H13 SING N N 4 NBU C2 C3 SING N N 5 NBU C2 H21 SING N N 6 NBU C2 H22 SING N N 7 NBU C3 C4 SING N N 8 NBU C3 H31 SING N N 9 NBU C3 H32 SING N N 10 NBU C4 H41 SING N N 11 NBU C4 H42 SING N N 12 NBU 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 NBU SMILES ACDLabs 10.04 CCCC NBU SMILES_CANONICAL CACTVS 3.341 CCCC NBU SMILES CACTVS 3.341 CCCC NBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC NBU SMILES "OpenEye OEToolkits" 1.5.0 CCCC NBU InChI InChI 1.03 InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 NBU InChIKey InChI 1.03 IJDNQMDRQITEOD-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 NBU "SYSTEMATIC NAME" ACDLabs 10.04 butane NBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 butane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NBU "Create component" 1999-10-10 EBI NBU "Modify descriptor" 2011-06-04 RCSB #