data_SX2 # _chem_comp.id SX2 _chem_comp.name "4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-13 _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 273.083 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SX2 _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 3CJ0 _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 SX2 BR1 BR1 BR 0 0 N N N 8.895 39.627 71.620 -4.571 0.414 -0.049 BR1 SX2 1 SX2 C8 C8 C 0 1 Y N N 8.080 38.356 72.751 -2.761 -0.132 -0.001 C8 SX2 2 SX2 C9 C9 C 0 1 Y N N 8.810 37.273 73.220 -1.751 0.807 0.089 C9 SX2 3 SX2 N2 N2 N 0 1 Y N N 8.294 36.318 74.032 -0.485 0.437 0.123 N2 SX2 4 SX2 C7 C7 C 0 1 Y N N 6.743 38.488 73.127 -2.433 -1.480 -0.051 C7 SX2 5 SX2 C6 C6 C 0 1 Y N N 6.200 37.520 73.982 -1.097 -1.836 -0.013 C6 SX2 6 SX2 C5 C5 C 0 1 Y N N 7.007 36.448 74.399 -0.133 -0.838 0.072 C5 SX2 7 SX2 N1 N1 N 0 1 N N N 6.432 35.491 75.235 1.217 -1.184 0.111 N1 SX2 8 SX2 C4 C4 C 0 1 N N N 5.405 34.652 74.858 2.160 -0.221 0.090 C4 SX2 9 SX2 O3 O3 O 0 1 N N N 4.564 34.864 73.999 1.835 0.947 0.131 O3 SX2 10 SX2 C3 C3 C 0 1 N N N 5.396 33.371 75.670 3.618 -0.595 0.016 C3 SX2 11 SX2 C2 C2 C 0 1 N N N 4.476 33.487 76.881 4.471 0.675 0.006 C2 SX2 12 SX2 C1 C1 C 0 1 N N N 3.175 34.181 76.565 5.929 0.301 -0.068 C1 SX2 13 SX2 O2 O2 O 0 1 N N N 2.794 35.218 77.085 6.867 1.260 -0.089 O2 SX2 14 SX2 O1 O1 O 0 1 N N N 2.459 33.530 75.621 6.253 -0.862 -0.109 O1 SX2 15 SX2 H9 H9 H 0 1 N N N 9.845 37.186 72.922 -2.001 1.857 0.132 H9 SX2 16 SX2 H7 H7 H 0 1 N N N 6.144 39.312 72.769 -3.204 -2.234 -0.116 H7 SX2 17 SX2 H6 H6 H 0 1 N N N 5.176 37.597 74.316 -0.806 -2.876 -0.050 H6 SX2 18 SX2 HN1 HN1 H 0 1 N N N 6.787 35.408 76.166 1.478 -2.117 0.153 HN1 SX2 19 SX2 H3 H3 H 0 1 N N N 5.041 32.548 75.032 3.882 -1.203 0.882 H3 SX2 20 SX2 H3A H3A H 0 1 N N N 6.418 33.179 76.027 3.802 -1.163 -0.896 H3A SX2 21 SX2 H2 H2 H 0 1 N N N 4.249 32.473 77.242 4.207 1.283 -0.860 H2 SX2 22 SX2 H2A H2A H 0 1 N N N 4.998 34.090 77.638 4.287 1.243 0.918 H2A SX2 23 SX2 HO2 HO2 H 0 1 N N N 1.951 35.464 76.722 7.789 0.972 -0.137 HO2 SX2 24 # 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 SX2 BR1 C8 SING N N 1 SX2 C8 C7 DOUB Y N 2 SX2 C8 C9 SING Y N 3 SX2 C9 N2 DOUB Y N 4 SX2 C9 H9 SING N N 5 SX2 N2 C5 SING Y N 6 SX2 C7 C6 SING Y N 7 SX2 C7 H7 SING N N 8 SX2 C6 C5 DOUB Y N 9 SX2 C6 H6 SING N N 10 SX2 C5 N1 SING N N 11 SX2 C4 N1 SING N N 12 SX2 N1 HN1 SING N N 13 SX2 O3 C4 DOUB N N 14 SX2 C4 C3 SING N N 15 SX2 C3 C2 SING N N 16 SX2 C3 H3 SING N N 17 SX2 C3 H3A SING N N 18 SX2 C1 C2 SING N N 19 SX2 C2 H2 SING N N 20 SX2 C2 H2A SING N N 21 SX2 O1 C1 DOUB N N 22 SX2 C1 O2 SING N N 23 SX2 O2 HO2 SING N N 24 # 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 SX2 SMILES ACDLabs 10.04 "O=C(Nc1ncc(Br)cc1)CCC(=O)O" SX2 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCC(=O)Nc1ccc(Br)cn1" SX2 SMILES CACTVS 3.341 "OC(=O)CCC(=O)Nc1ccc(Br)cn1" SX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1Br)NC(=O)CCC(=O)O" SX2 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1Br)NC(=O)CCC(=O)O" SX2 InChI InChI 1.03 "InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)" SX2 InChIKey InChI 1.03 XFYYQDHEDOXWGA-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 SX2 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid" SX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(5-bromopyridin-2-yl)amino]-4-oxo-butanoic 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 SX2 "Create component" 2008-03-13 RCSB SX2 "Modify descriptor" 2011-06-04 RCSB #