data_707 # _chem_comp.id 707 _chem_comp.name "N-(3-bromo-4-methoxybenzoyl)-beta-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 Br N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-11 _chem_comp.pdbx_modified_date 2023-11-03 _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 302.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 707 _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 5DNJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 707 O1 O1 O 0 1 N N N Y N Y 188.740 20.395 146.194 6.402 -1.157 -0.001 O1 707 1 707 C1 C1 C 0 1 N N N Y N Y 187.623 20.760 145.770 6.297 0.047 -0.002 C1 707 2 707 C2 C2 C 0 1 N N N N N N 187.403 21.979 144.874 4.932 0.685 -0.002 C2 707 3 707 C3 C3 C 0 1 N N N N N N 188.559 22.112 143.883 3.859 -0.407 -0.001 C3 707 4 707 N1 N1 N 0 1 N N N N N N 189.771 22.634 144.558 2.532 0.214 -0.001 N1 707 5 707 C4 C4 C 0 1 N N N N N N 189.826 23.949 144.920 1.428 -0.559 -0.001 C4 707 6 707 O2 O2 O 0 1 N N N N N N 188.884 24.724 144.668 1.533 -1.770 0.000 O2 707 7 707 C5 C5 C 0 1 Y N N N N N 191.011 24.471 145.468 0.090 0.066 -0.001 C5 707 8 707 C6 C6 C 0 1 Y N N N N N 190.905 25.753 146.010 -1.056 -0.733 -0.000 C6 707 9 707 C7 C7 C 0 1 Y N N N N N 191.995 26.419 146.549 -2.303 -0.146 -0.000 C7 707 10 707 BR BR1 BR 0 0 N N N N N N 191.492 28.211 147.240 -3.855 -1.226 0.001 BR 707 11 707 C8 C8 C 0 1 Y N N N N N 193.271 25.782 146.564 -2.420 1.240 -0.001 C8 707 12 707 O3 O3 O 0 1 N N N N N N 194.326 26.485 147.104 -3.649 1.815 -0.001 O3 707 13 707 C9 C9 C 0 1 N N N N N N 195.421 25.794 147.724 -3.698 3.243 -0.001 C9 707 14 707 C10 C10 C 0 1 Y N N N N N 193.407 24.501 145.999 -1.282 2.037 -0.001 C10 707 15 707 C11 C11 C 0 1 Y N N N N N 192.287 23.855 145.449 -0.033 1.458 0.004 C11 707 16 707 H2 H2 H 0 1 N N N N N N 187.350 22.884 145.496 4.820 1.304 0.888 H2 707 17 707 H3 H3 H 0 1 N N N N N N 186.460 21.859 144.320 4.820 1.303 -0.892 H3 707 18 707 H4 H4 H 0 1 N N N N N N 188.267 22.804 143.079 3.971 -1.026 -0.891 H4 707 19 707 H5 H5 H 0 1 N N N N N N 188.782 21.124 143.454 3.971 -1.025 0.889 H5 707 20 707 H6 H6 H 0 1 N N N N N N 190.543 22.027 144.747 2.448 1.180 -0.002 H6 707 21 707 H7 H7 H 0 1 N N N N N N 189.942 26.242 146.009 -0.965 -1.809 0.000 H7 707 22 707 H8 H8 H 0 1 N N N N N N 196.156 26.525 148.090 -4.737 3.572 -0.001 H8 707 23 707 H9 H9 H 0 1 N N N N N N 195.046 25.196 148.568 -3.196 3.624 0.889 H9 707 24 707 H10 H10 H 0 1 N N N N N N 195.899 25.130 146.989 -3.197 3.623 -0.891 H10 707 25 707 H11 H11 H 0 1 N N N N N N 194.371 24.015 145.988 -1.378 3.113 -0.001 H11 707 26 707 H12 H12 H 0 1 N N N N N N 192.400 22.876 145.006 0.851 2.078 0.009 H12 707 27 707 O4 O4 O 0 1 N Y N Y N Y 186.834 20.787 146.755 7.398 0.816 0.003 O4 707 28 707 H1 H1 H 0 1 N Y N Y N Y 187.299 20.526 147.541 8.251 0.361 0.007 H1 707 29 # 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 707 C3 N1 SING N N 1 707 C3 C2 SING N N 2 707 N1 C4 SING N N 3 707 O2 C4 DOUB N N 4 707 C2 C1 SING N N 5 707 C4 C5 SING N N 6 707 C11 C5 DOUB Y N 7 707 C11 C10 SING Y N 8 707 C5 C6 SING Y N 9 707 C1 O1 DOUB N N 10 707 C10 C8 DOUB Y N 11 707 C6 C7 DOUB Y N 12 707 C7 C8 SING Y N 13 707 C7 BR SING N N 14 707 C8 O3 SING N N 15 707 O3 C9 SING N N 16 707 C2 H2 SING N N 17 707 C2 H3 SING N N 18 707 C3 H4 SING N N 19 707 C3 H5 SING N N 20 707 N1 H6 SING N N 21 707 C6 H7 SING N N 22 707 C9 H8 SING N N 23 707 C9 H9 SING N N 24 707 C9 H10 SING N N 25 707 C10 H11 SING N N 26 707 C11 H12 SING N N 27 707 C1 O4 SING N N 28 707 O4 H1 SING N N 29 # 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 707 SMILES ACDLabs 12.01 "O=C(O)CCNC(c1cc(c(OC)cc1)Br)=O" 707 InChI InChI 1.03 "InChI=1S/C11H12BrNO4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15)" 707 InChIKey InChI 1.03 QQTLIHUHLCMOMN-UHFFFAOYSA-N 707 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1Br)C(=O)NCCC(O)=O" 707 SMILES CACTVS 3.385 "COc1ccc(cc1Br)C(=O)NCCC(O)=O" 707 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1Br)C(=O)NCCC(=O)O" 707 SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1Br)C(=O)NCCC(=O)O" # 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 707 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-bromo-4-methoxybenzoyl)-beta-alanine" 707 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(3-bromanyl-4-methoxy-phenyl)carbonylamino]propanoic 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 707 "Create component" 2015-09-11 PDBJ 707 "Modify name" 2015-09-15 PDBJ 707 "Modify formula" 2015-09-15 PDBJ 707 "Modify linking type" 2015-09-15 PDBJ 707 "Initial release" 2016-02-24 RCSB 707 "Modify backbone" 2023-11-03 PDBE #