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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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 
707 "Modify PCM"          2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            707 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
