data_BRC # _chem_comp.id BRC _chem_comp.name "12-BROMODODECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H23 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 279.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BRC _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 1BSO _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 BRC C1 C1 C 0 1 N N N 2.468 2.575 38.357 0.274 0.000 8.444 C1 BRC 1 BRC OE1 OE1 O 0 1 N N N 2.879 1.678 37.637 1.475 0.000 8.315 OE1 BRC 2 BRC OE2 OE2 O 0 1 N N N 1.221 2.636 38.729 -0.269 0.000 9.671 OE2 BRC 3 BRC C2 C2 C 0 1 N N N 3.332 3.696 38.913 -0.613 0.000 7.226 C2 BRC 4 BRC C3 C3 C 0 1 N N N 3.638 4.891 38.001 0.251 0.000 5.964 C3 BRC 5 BRC C4 C4 C 0 1 N N N 4.573 5.814 38.766 -0.650 0.000 4.728 C4 BRC 6 BRC C5 C5 C 0 1 N N N 5.046 7.077 38.051 0.214 0.000 3.466 C5 BRC 7 BRC C6 C6 C 0 1 N N N 6.534 7.314 38.352 -0.686 0.000 2.230 C6 BRC 8 BRC C7 C7 C 0 1 N N N 7.195 8.329 37.439 0.178 0.000 0.968 C7 BRC 9 BRC C8 C8 C 0 1 N N N 8.668 8.542 37.747 -0.723 0.000 -0.268 C8 BRC 10 BRC C9 C9 C 0 1 N N N 9.284 9.558 36.815 0.141 0.000 -1.530 C9 BRC 11 BRC C10 C10 C 0 1 N N N 10.709 9.928 37.143 -0.759 0.000 -2.766 C10 BRC 12 BRC C11 C11 C 0 1 N N N 11.237 10.954 36.170 0.105 0.000 -4.028 C11 BRC 13 BRC C12 C12 C 0 1 N N N 12.659 11.376 36.451 -0.796 0.000 -5.264 C12 BRC 14 BRC BR1 BR1 BR 0 0 N N N 13.145 12.895 35.395 0.315 0.000 -6.886 BR1 BRC 15 BRC HO2 HO2 H 0 1 N N N 0.901 3.333 39.289 0.300 0.000 10.452 HO2 BRC 16 BRC H21 1H2 H 0 1 N N N 2.881 4.067 39.862 -1.242 -0.890 7.235 H21 BRC 17 BRC H22 2H2 H 0 1 N N N 4.290 3.266 39.286 -1.242 0.890 7.235 H22 BRC 18 BRC H31 1H3 H 0 1 N N N 4.040 4.588 37.006 0.880 0.890 5.955 H31 BRC 19 BRC H32 2H3 H 0 1 N N N 2.719 5.406 37.634 0.880 -0.890 5.955 H32 BRC 20 BRC H41 1H4 H 0 1 N N N 4.104 6.092 39.738 -1.279 -0.890 4.737 H41 BRC 21 BRC H42 2H4 H 0 1 N N N 5.457 5.235 39.119 -1.279 0.890 4.737 H42 BRC 22 BRC H51 1H5 H 0 1 N N N 4.838 7.042 36.955 0.844 0.890 3.457 H51 BRC 23 BRC H52 2H5 H 0 1 N N N 4.419 7.963 38.305 0.844 -0.890 3.457 H52 BRC 24 BRC H61 1H6 H 0 1 N N N 6.676 7.597 39.420 -1.315 -0.890 2.239 H61 BRC 25 BRC H62 2H6 H 0 1 N N N 7.094 6.350 38.336 -1.315 0.890 2.239 H62 BRC 26 BRC H71 1H7 H 0 1 N N N 7.049 8.053 36.368 0.807 0.890 0.958 H71 BRC 27 BRC H72 2H7 H 0 1 N N N 6.642 9.297 37.456 0.807 -0.890 0.958 H72 BRC 28 BRC H81 1H8 H 0 1 N N N 8.826 8.818 38.815 -1.352 -0.890 -0.258 H81 BRC 29 BRC H82 2H8 H 0 1 N N N 9.231 7.580 37.733 -1.352 0.890 -0.258 H82 BRC 30 BRC H91 1H9 H 0 1 N N N 9.207 9.211 35.758 0.771 0.890 -1.539 H91 BRC 31 BRC H92 2H9 H 0 1 N N N 8.648 10.472 36.763 0.771 -0.890 -1.539 H92 BRC 32 BRC H101 1H10 H 0 0 N N N 10.812 10.270 38.199 -1.389 -0.890 -2.757 H101 BRC 33 BRC H102 2H10 H 0 0 N N N 11.367 9.029 37.191 -1.389 0.890 -2.757 H102 BRC 34 BRC H111 1H11 H 0 0 N N N 11.133 10.592 35.120 0.734 0.890 -4.037 H111 BRC 35 BRC H112 2H11 H 0 0 N N N 10.563 11.841 36.128 0.734 -0.890 -4.037 H112 BRC 36 BRC H121 1H12 H 0 0 N N N 12.826 11.560 37.537 -1.425 -0.890 -5.255 H121 BRC 37 BRC H122 2H12 H 0 0 N N N 13.373 10.531 36.310 -1.425 0.890 -5.255 H122 BRC 38 # 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 BRC C1 OE1 DOUB N N 1 BRC C1 OE2 SING N N 2 BRC C1 C2 SING N N 3 BRC OE2 HO2 SING N N 4 BRC C2 C3 SING N N 5 BRC C2 H21 SING N N 6 BRC C2 H22 SING N N 7 BRC C3 C4 SING N N 8 BRC C3 H31 SING N N 9 BRC C3 H32 SING N N 10 BRC C4 C5 SING N N 11 BRC C4 H41 SING N N 12 BRC C4 H42 SING N N 13 BRC C5 C6 SING N N 14 BRC C5 H51 SING N N 15 BRC C5 H52 SING N N 16 BRC C6 C7 SING N N 17 BRC C6 H61 SING N N 18 BRC C6 H62 SING N N 19 BRC C7 C8 SING N N 20 BRC C7 H71 SING N N 21 BRC C7 H72 SING N N 22 BRC C8 C9 SING N N 23 BRC C8 H81 SING N N 24 BRC C8 H82 SING N N 25 BRC C9 C10 SING N N 26 BRC C9 H91 SING N N 27 BRC C9 H92 SING N N 28 BRC C10 C11 SING N N 29 BRC C10 H101 SING N N 30 BRC C10 H102 SING N N 31 BRC C11 C12 SING N N 32 BRC C11 H111 SING N N 33 BRC C11 H112 SING N N 34 BRC C12 BR1 SING N N 35 BRC C12 H121 SING N N 36 BRC C12 H122 SING N N 37 # 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 BRC SMILES ACDLabs 10.04 "BrCCCCCCCCCCCC(=O)O" BRC SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCCCCCCCBr" BRC SMILES CACTVS 3.341 "OC(=O)CCCCCCCCCCCBr" BRC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCCCC(=O)O)CCCCCBr" BRC SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCCCC(=O)O)CCCCCBr" BRC InChI InChI 1.03 "InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)" BRC InChIKey InChI 1.03 YYKBWYBUCFHYPR-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 BRC "SYSTEMATIC NAME" ACDLabs 10.04 "12-bromododecanoic acid" BRC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "12-bromododecanoic 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 BRC "Create component" 1999-07-08 RCSB BRC "Modify descriptor" 2011-06-04 RCSB #