data_14F
# 
_chem_comp.id                                    14F 
_chem_comp.name                                  "2-amino-4,5-dimethoxybenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-28 
_chem_comp.pdbx_modified_date                    2012-09-21 
_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                        197.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     14F 
_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        3R88 
_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 
14F CAA  CAA  C 0 1 N N N -8.323 -29.403 5.763 3.391  1.963  0.013  CAA  14F 1  
14F CAB  CAB  C 0 1 N N N -4.194 -32.077 8.648 1.319  -3.244 -0.018 CAB  14F 2  
14F NAC  NAC  N 0 1 N N N -3.495 -28.190 4.206 -1.498 2.414  0.029  NAC  14F 3  
14F OAD  OAD  O 0 1 N N N -1.027 -30.107 6.908 -3.120 -1.444 0.105  OAD  14F 4  
14F OAE  OAE  O 0 1 N N N -1.247 -28.685 5.194 -3.372 0.753  -0.114 OAE  14F 5  
14F CAF  CAF  C 0 1 Y N N -5.373 -29.183 5.196 0.732  1.510  0.016  CAF  14F 6  
14F CAG  CAG  C 0 1 Y N N -3.659 -30.447 7.021 -0.295 -1.082 -0.010 CAG  14F 7  
14F OAH  OAH  O 0 1 N N N -7.269 -30.243 6.336 2.929  0.611  -0.001 OAH  14F 8  
14F OAI  OAI  O 0 1 N N N -5.414 -31.427 8.067 1.914  -1.945 -0.016 OAI  14F 9  
14F CAJ  CAJ  C 0 1 N N N -1.700 -29.455 6.064 -2.620 -0.197 -0.009 CAJ  14F 10 
14F CAK  CAK  C 0 1 Y N N -4.006 -28.977 5.135 -0.642 1.319  0.013  CAK  14F 11 
14F CAL  CAL  C 0 1 Y N N -5.922 -30.004 6.199 1.585  0.419  0.001  CAL  14F 12 
14F CAM  CAM  C 0 1 Y N N -5.023 -30.607 7.110 1.069  -0.878 -0.012 CAM  14F 13 
14F CAN  CAN  C 0 1 Y N N -3.167 -29.602 6.078 -1.165 0.015  -0.005 CAN  14F 14 
14F HAA  HAA  H 0 1 N N N -9.307 -29.820 6.024 3.019  2.484  -0.870 HAA  14F 15 
14F HAAA HAAA H 0 0 N N N -8.239 -28.383 6.166 3.025  2.463  0.910  HAAA 14F 16 
14F HAAB HAAB H 0 0 N N N -8.215 -29.375 4.669 4.481  1.975  0.009  HAAB 14F 17 
14F HAB  HAB  H 0 1 N N N -4.493 -32.768 9.450 2.102  -4.002 -0.022 HAB  14F 18 
14F HABA HABA H 0 0 N N N -3.667 -32.636 7.861 0.702  -3.363 0.873  HABA 14F 19 
14F HABB HABB H 0 0 N N N -3.527 -31.304 9.059 0.699  -3.359 -0.907 HABB 14F 20 
14F HNAC HNAC H 0 0 N N N -2.501 -28.155 4.308 -1.138 3.310  0.122  HNAC 14F 21 
14F HNAA HNAA H 0 0 N N N -3.725 -28.550 3.302 -2.456 2.282  -0.053 HNAA 14F 22 
14F HOAD HOAD H 0 0 N N N -0.103 -29.925 6.785 -4.083 -1.533 0.097  HOAD 14F 23 
14F HAF  HAF  H 0 1 N N N -6.021 -28.712 4.472 1.137  2.511  0.026  HAF  14F 24 
14F HAG  HAG  H 0 1 N N N -2.995 -30.981 7.685 -0.691 -2.087 -0.020 HAG  14F 25 
# 
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 
14F CAA OAH  SING N N 1  
14F CAA HAA  SING N N 2  
14F CAA HAAA SING N N 3  
14F CAA HAAB SING N N 4  
14F OAI CAB  SING N N 5  
14F CAB HAB  SING N N 6  
14F CAB HABA SING N N 7  
14F CAB HABB SING N N 8  
14F NAC CAK  SING N N 9  
14F NAC HNAC SING N N 10 
14F NAC HNAA SING N N 11 
14F CAJ OAD  SING N N 12 
14F OAD HOAD SING N N 13 
14F OAE CAJ  DOUB N N 14 
14F CAK CAF  DOUB Y N 15 
14F CAF CAL  SING Y N 16 
14F CAF HAF  SING N N 17 
14F CAN CAG  DOUB Y N 18 
14F CAG CAM  SING Y N 19 
14F CAG HAG  SING N N 20 
14F CAL OAH  SING N N 21 
14F CAM OAI  SING N N 22 
14F CAJ CAN  SING N N 23 
14F CAK CAN  SING Y N 24 
14F CAL CAM  DOUB Y N 25 
# 
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 
14F SMILES           ACDLabs              12.01 "O=C(O)c1c(cc(OC)c(OC)c1)N"                                                        
14F SMILES_CANONICAL CACTVS               3.370 "COc1cc(N)c(cc1OC)C(O)=O"                                                          
14F SMILES           CACTVS               3.370 "COc1cc(N)c(cc1OC)C(O)=O"                                                          
14F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc(c(cc1OC)N)C(=O)O"                                                          
14F SMILES           "OpenEye OEToolkits" 1.7.0 "COc1cc(c(cc1OC)N)C(=O)O"                                                          
14F InChI            InChI                1.03  "InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)" 
14F InChIKey         InChI                1.03  HJVAVGOPTDJYOJ-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 
14F "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-4,5-dimethoxybenzoic acid"   
14F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanyl-4,5-dimethoxy-benzoic 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 
14F "Create component"     2011-03-28 RCSB 
14F "Modify aromatic_flag" 2011-06-04 RCSB 
14F "Modify descriptor"    2011-06-04 RCSB 
14F "Initial release"      2012-09-21 RCSB 
# 
