data_SH6 # _chem_comp.id SH6 _chem_comp.name "8-bromooctanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-02 _chem_comp.pdbx_modified_date 2017-03-10 _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 223.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SH6 _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 4PFV _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 SH6 OAA O1 O 0 1 N N N 4.820 -3.662 6.809 -5.661 -1.412 -0.001 OAA SH6 1 SH6 CAB C1 C 0 1 N N N 3.953 -3.982 7.653 -5.799 -0.211 -0.001 CAB SH6 2 SH6 OAC O2 O 0 1 N N N 3.142 -4.930 7.554 -7.030 0.323 0.004 OAC SH6 3 SH6 CAD C2 C 0 1 N N N 3.887 -3.145 8.932 -4.588 0.686 -0.002 CAD SH6 4 SH6 CAE C3 C 0 1 N N N 4.527 -3.927 10.081 -3.320 -0.169 -0.001 CAE SH6 5 SH6 CAF C4 C 0 1 N N N 3.797 -3.614 11.390 -2.091 0.742 -0.001 CAF SH6 6 SH6 CAG C5 C 0 1 N N N 4.587 -2.573 12.181 -0.822 -0.113 -0.001 CAG SH6 7 SH6 CAH C6 C 0 1 N N N 3.713 -2.008 13.299 0.407 0.799 -0.001 CAH SH6 8 SH6 CAI C7 C 0 1 N N N 4.466 -2.071 14.628 1.676 -0.056 -0.000 CAI SH6 9 SH6 CAJ C8 C 0 1 N N N 4.253 -0.763 15.393 2.905 0.855 -0.000 CAJ SH6 10 SH6 BRA BR1 BR 0 0 N N N 4.553 0.751 14.204 4.535 -0.244 0.001 BRA SH6 11 SH6 H1 H1 H 0 1 N N N 3.281 -5.382 6.730 -7.776 -0.293 0.008 H1 SH6 12 SH6 H2 H2 H 0 1 N N N 4.431 -2.201 8.782 -4.602 1.315 -0.892 H2 SH6 13 SH6 H3 H3 H 0 1 N N N 2.836 -2.928 9.175 -4.603 1.316 0.888 H3 SH6 14 SH6 H4 H4 H 0 1 N N N 4.458 -5.005 9.873 -3.306 -0.798 0.889 H4 SH6 15 SH6 H5 H5 H 0 1 N N N 5.585 -3.639 10.175 -3.305 -0.798 -0.891 H5 SH6 16 SH6 H6 H6 H 0 1 N N N 2.795 -3.220 11.165 -2.105 1.371 -0.891 H6 SH6 17 SH6 H7 H7 H 0 1 N N N 3.704 -4.534 11.986 -2.105 1.372 0.889 H7 SH6 18 SH6 H8 H8 H 0 1 N N N 5.480 -3.045 12.617 -0.808 -0.742 0.890 H8 SH6 19 SH6 H9 H9 H 0 1 N N N 4.894 -1.758 11.509 -0.808 -0.742 -0.890 H9 SH6 20 SH6 H10 H10 H 0 1 N N N 3.461 -0.962 13.072 0.393 1.427 -0.891 H10 SH6 21 SH6 H11 H11 H 0 1 N N N 2.789 -2.600 13.375 0.393 1.428 0.889 H11 SH6 22 SH6 H12 H12 H 0 1 N N N 4.086 -2.912 15.226 1.690 -0.685 0.890 H12 SH6 23 SH6 H13 H13 H 0 1 N N N 5.540 -2.213 14.436 1.690 -0.686 -0.890 H13 SH6 24 SH6 H14 H14 H 0 1 N N N 4.960 -0.713 16.234 2.891 1.484 -0.890 H14 SH6 25 SH6 H15 H15 H 0 1 N N N 3.223 -0.728 15.777 2.891 1.484 0.890 H15 SH6 26 # 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 SH6 OAA CAB DOUB N N 1 SH6 OAC CAB SING N N 2 SH6 CAB CAD SING N N 3 SH6 CAD CAE SING N N 4 SH6 CAE CAF SING N N 5 SH6 CAF CAG SING N N 6 SH6 CAG CAH SING N N 7 SH6 CAH CAI SING N N 8 SH6 BRA CAJ SING N N 9 SH6 CAI CAJ SING N N 10 SH6 OAC H1 SING N N 11 SH6 CAD H2 SING N N 12 SH6 CAD H3 SING N N 13 SH6 CAE H4 SING N N 14 SH6 CAE H5 SING N N 15 SH6 CAF H6 SING N N 16 SH6 CAF H7 SING N N 17 SH6 CAG H8 SING N N 18 SH6 CAG H9 SING N N 19 SH6 CAH H10 SING N N 20 SH6 CAH H11 SING N N 21 SH6 CAI H12 SING N N 22 SH6 CAI H13 SING N N 23 SH6 CAJ H14 SING N N 24 SH6 CAJ H15 SING N N 25 # 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 SH6 SMILES ACDLabs 12.01 "O=C(O)CCCCCCCBr" SH6 InChI InChI 1.03 "InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)" SH6 InChIKey InChI 1.03 BKJFDZSBZWHRNH-UHFFFAOYSA-N SH6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCCBr" SH6 SMILES CACTVS 3.385 "OC(=O)CCCCCCCBr" SH6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CCCC(=O)O)CCCBr" SH6 SMILES "OpenEye OEToolkits" 1.9.2 "C(CCCC(=O)O)CCCBr" # 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 SH6 "SYSTEMATIC NAME" ACDLabs 12.01 "8-bromooctanoic acid" SH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-bromanyloctanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SH6 "Create component" 2014-05-02 RCSB SH6 "Modify descriptor" 2014-09-05 RCSB SH6 "Initial release" 2017-03-15 RCSB #