data_IBR # _chem_comp.id IBR _chem_comp.name ;(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 Br N O3" _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 286.122 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IBR _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 9EST _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 IBR "C'" "C'" C 0 1 N N N -6.953 23.522 37.952 -2.076 0.537 2.682 "C'" IBR 1 IBR "O'" "O'" O 0 1 N N N -5.987 23.263 38.640 -2.955 0.341 3.493 "O'" IBR 2 IBR "C1'" "C1'" C 0 1 Y N N -7.774 21.685 36.731 0.350 0.586 2.135 "C1'" IBR 3 IBR "C2'" "C2'" C 0 1 Y N N -7.120 22.889 36.736 -0.666 0.361 3.068 "C2'" IBR 4 IBR "C3'" "C3'" C 0 1 Y N N -6.446 23.341 35.591 -0.339 -0.036 4.368 "C3'" IBR 5 IBR "C4'" "C4'" C 0 1 Y N N -6.540 22.620 34.399 0.990 -0.194 4.724 "C4'" IBR 6 IBR "C5'" "C5'" C 0 1 Y N N -7.286 21.432 34.363 1.993 0.032 3.788 "C5'" IBR 7 IBR "C6'" "C6'" C 0 1 Y N N -7.906 20.962 35.526 1.670 0.420 2.501 "C6'" IBR 8 IBR N N N 0 1 N N N -5.903 23.094 33.235 1.323 -0.585 6.023 N IBR 9 IBR C1 C1 C 0 1 N N N -9.792 20.507 37.762 -0.172 -0.212 -0.132 C1 IBR 10 IBR C2 C2 C 0 1 N N N -8.508 21.276 38.013 0.004 1.009 0.731 C2 IBR 11 IBR O11 O11 O 0 1 N N N -10.573 20.739 36.626 -0.485 -0.077 -1.430 O11 IBR 12 IBR O12 O12 O 0 1 N N N -10.189 19.662 38.606 -0.032 -1.314 0.343 O12 IBR 13 IBR C1E C1E C 0 1 N N N -10.880 20.071 34.295 -1.007 -0.825 -3.688 C1E IBR 14 IBR C2E C2E C 0 1 N N N -10.815 19.597 35.762 -0.656 -1.255 -2.262 C2E IBR 15 IBR BR BR BR 0 0 N N N -12.735 20.192 33.638 0.443 0.284 -4.414 BR IBR 16 IBR "H'" "H'" H 0 1 N N N -7.626 24.273 38.397 -2.326 0.840 1.676 "H'" IBR 17 IBR "H3'" "H3'" H 0 1 N N N -5.842 24.263 35.628 -1.119 -0.212 5.093 "H3'" IBR 18 IBR "H5'" "H5'" H 0 1 N N N -7.385 20.867 33.420 3.028 -0.094 4.067 "H5'" IBR 19 IBR "H6'" "H6'" H 0 1 N N N -8.493 20.029 35.493 2.454 0.594 1.779 "H6'" IBR 20 IBR HN1 1HN H 0 1 N N N -5.971 22.567 32.364 2.253 -0.700 6.272 HN1 IBR 21 IBR HN2 2HN H 0 1 N N N -4.915 23.241 33.445 0.624 -0.740 6.678 HN2 IBR 22 IBR H21 1H2 H 0 1 N N N -7.831 20.701 38.687 -0.921 1.583 0.742 H21 IBR 23 IBR H22 2H2 H 0 1 N N N -8.701 22.165 38.656 0.809 1.625 0.328 H22 IBR 24 IBR HE11 1HE1 H 0 0 N N N -10.338 21.036 34.157 -1.135 -1.710 -4.313 HE11 IBR 25 IBR HE12 2HE1 H 0 0 N N N -10.258 19.424 33.633 -1.933 -0.251 -3.677 HE12 IBR 26 IBR HE21 1HE2 H 0 0 N N N -10.062 18.787 35.911 0.269 -1.829 -2.273 HE21 IBR 27 IBR HE22 2HE2 H 0 0 N N N -11.724 19.025 36.061 -1.461 -1.871 -1.860 HE22 IBR 28 # 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 IBR "C'" "O'" DOUB N N 1 IBR "C'" "C2'" SING N N 2 IBR "C'" "H'" SING N N 3 IBR "C1'" "C2'" DOUB Y N 4 IBR "C1'" "C6'" SING Y N 5 IBR "C1'" C2 SING N N 6 IBR "C2'" "C3'" SING Y N 7 IBR "C3'" "C4'" DOUB Y N 8 IBR "C3'" "H3'" SING N N 9 IBR "C4'" "C5'" SING Y N 10 IBR "C4'" N SING N N 11 IBR "C5'" "C6'" DOUB Y N 12 IBR "C5'" "H5'" SING N N 13 IBR "C6'" "H6'" SING N N 14 IBR N HN1 SING N N 15 IBR N HN2 SING N N 16 IBR C1 C2 SING N N 17 IBR C1 O11 SING N N 18 IBR C1 O12 DOUB N N 19 IBR C2 H21 SING N N 20 IBR C2 H22 SING N N 21 IBR O11 C2E SING N N 22 IBR C1E C2E SING N N 23 IBR C1E BR SING N N 24 IBR C1E HE11 SING N N 25 IBR C1E HE12 SING N N 26 IBR C2E HE21 SING N N 27 IBR C2E HE22 SING N N 28 # 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 IBR SMILES ACDLabs 10.04 "BrCCOC(=O)Cc1c(cc(N)cc1)C=O" IBR SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(CC(=O)OCCBr)c(C=O)c1" IBR SMILES CACTVS 3.341 "Nc1ccc(CC(=O)OCCBr)c(C=O)c1" IBR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1N)C=O)CC(=O)OCCBr" IBR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1N)C=O)CC(=O)OCCBr" IBR InChI InChI 1.03 "InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2" IBR InChIKey InChI 1.03 SMKXVWWBCFWRMP-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 IBR "SYSTEMATIC NAME" ACDLabs 10.04 "2-bromoethyl (4-amino-2-formylphenyl)acetate" IBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-bromoethyl 2-(4-amino-2-methanoyl-phenyl)ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IBR "Create component" 1999-07-08 RCSB IBR "Modify descriptor" 2011-06-04 RCSB #