data_452
# 
_chem_comp.id                                    452 
_chem_comp.name                                  "2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Cl F N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        364.755 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     452 
_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        ? 
_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 
452 C1   C1  C  0 1 N N N -21.452 -1.914 11.411 4.001  -3.767 0.429  C1   452 1  
452 C2   C2  C  0 1 N N N -20.018 -1.777 10.948 2.923  -2.716 0.367  C2   452 2  
452 O1   O1  O  0 1 N N N -19.324 -0.791 11.302 1.756  -3.037 0.456  O1   452 3  
452 C3   C3  C  0 1 Y N N -19.417 -2.870 10.066 3.283  -1.305 0.197  C3   452 4  
452 C4   C4  C  0 1 Y N N -20.292 -3.884 9.508  4.629  -0.915 0.212  C4   452 5  
452 C5   C5  C  0 1 Y N N -19.759 -4.938 8.680  4.960  0.413  0.052  C5   452 6  
452 C6   C6  C  0 1 Y N N -18.359 -4.981 8.401  3.966  1.368  -0.124 C6   452 7  
452 C7   C7  C  0 1 Y N N -17.519 -3.983 8.935  2.635  0.998  -0.141 C7   452 8  
452 C8   C8  C  0 1 Y N N -17.997 -2.898 9.780  2.281  -0.335 0.013  C8   452 9  
452 N1   N1  N  0 1 N N N -17.137 -1.891 10.324 0.944  -0.709 -0.008 N1   452 10 
452 C9   C9  C  0 1 N N N -15.686 -1.720 10.118 -0.089 0.283  -0.315 C9   452 11 
452 C10  C10 C  0 1 N N N -14.848 -2.684 10.971 -1.445 -0.374 -0.274 C10  452 12 
452 O2   O2  O  0 1 N N N -13.635 -2.681 10.864 -1.538 -1.555 -0.014 O2   452 13 
452 N2   N2  N  0 1 N N N -15.621 -3.473 11.833 -2.553 0.350  -0.526 N2   452 14 
452 C11  C11 C  0 1 Y N N -15.218 -4.509 12.769 -3.811 -0.234 -0.400 C11  452 15 
452 C12  C12 C  0 1 Y N N -13.946 -5.195 12.680 -3.998 -1.566 -0.741 C12  452 16 
452 C13  C13 C  0 1 Y N N -13.577 -6.201 13.597 -5.246 -2.144 -0.615 C13  452 17 
452 C14  C14 C  0 1 Y N N -14.454 -6.573 14.630 -6.319 -1.401 -0.149 C14  452 18 
452 C15  C15 C  0 1 Y N N -15.712 -5.943 14.754 -6.151 -0.077 0.196  C15  452 19 
452 C16  C16 C  0 1 Y N N -16.130 -4.910 13.842 -4.894 0.520  0.079  C16  452 20 
452 C17  C17 C  0 1 N N N -17.510 -4.302 14.058 -4.707 1.933  0.450  C17  452 21 
452 O3   O3  O  0 1 N N N -18.140 -4.654 15.110 -5.723 2.626  1.000  O3   452 22 
452 O4   O4  O  0 1 N N N -17.940 -3.495 13.176 -3.635 2.475  0.261  O4   452 23 
452 CL1  CL1 CL 0 0 N N N -17.659 -6.227 7.440  4.399  3.037  -0.324 CL1  452 24 
452 F1   F1  F  0 1 N N N -20.613 -5.879 8.167  6.258  0.788  0.066  F1   452 25 
452 H11  1H1 H  0 1 N N N -21.481 -1.947 12.510 4.309  -3.910 1.465  H11  452 26 
452 H12A 2H1 H  0 0 N N N -22.036 -1.053 11.055 3.616  -4.706 0.032  H12A 452 27 
452 H13A 3H1 H  0 0 N N N -21.881 -2.842 11.005 4.857  -3.445 -0.163 H13A 452 28 
452 H4   H4  H  0 1 N N N -21.352 -3.849 9.714  5.405  -1.653 0.349  H4   452 29 
452 H7   H7  H  0 1 N N N -16.465 -4.025 8.705  1.869  1.747  -0.277 H7   452 30 
452 HN1  HN1 H  0 1 N N N -17.526 -1.037 9.979  0.694  -1.628 0.180  HN1  452 31 
452 H91  1H9 H  0 1 N N N -15.461 -1.909 9.058  -0.052 1.086  0.421  H91  452 32 
452 H92  2H9 H  0 1 N N N -15.425 -0.695 10.419 0.085  0.694  -1.309 H92  452 33 
452 HN2  HN2 H  0 1 N N N -16.604 -3.295 11.799 -2.474 1.279  -0.796 HN2  452 34 
452 H12  H12 H  0 1 N N N -13.260 -4.929 11.889 -3.167 -2.152 -1.106 H12  452 35 
452 H13  H13 H  0 1 N N N -12.617 -6.687 13.505 -5.387 -3.181 -0.883 H13  452 36 
452 H14  H14 H  0 1 N N N -14.165 -7.342 15.331 -7.291 -1.862 -0.054 H14  452 37 
452 H15  H15 H  0 1 N N N -16.376 -6.243 15.551 -6.991 0.497  0.559  H15  452 38 
452 HO3  HO3 H  0 1 N N N -18.984 -4.219 15.135 -5.553 3.550  1.227  HO3  452 39 
# 
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 
452 C1  C2   SING N N 1  
452 C1  H11  SING N N 2  
452 C1  H12A SING N N 3  
452 C1  H13A SING N N 4  
452 C2  C3   SING N N 5  
452 C2  O1   DOUB N N 6  
452 C3  C4   DOUB Y N 7  
452 C3  C8   SING Y N 8  
452 C4  C5   SING Y N 9  
452 C4  H4   SING N N 10 
452 C5  F1   SING N N 11 
452 C5  C6   DOUB Y N 12 
452 C6  CL1  SING N N 13 
452 C6  C7   SING Y N 14 
452 C7  C8   DOUB Y N 15 
452 C7  H7   SING N N 16 
452 C8  N1   SING N N 17 
452 N1  C9   SING N N 18 
452 N1  HN1  SING N N 19 
452 C9  C10  SING N N 20 
452 C9  H91  SING N N 21 
452 C9  H92  SING N N 22 
452 C10 O2   DOUB N N 23 
452 C10 N2   SING N N 24 
452 N2  C11  SING N N 25 
452 N2  HN2  SING N N 26 
452 C11 C12  DOUB Y N 27 
452 C11 C16  SING Y N 28 
452 C12 C13  SING Y N 29 
452 C12 H12  SING N N 30 
452 C13 C14  DOUB Y N 31 
452 C13 H13  SING N N 32 
452 C14 C15  SING Y N 33 
452 C14 H14  SING N N 34 
452 C15 C16  DOUB Y N 35 
452 C15 H15  SING N N 36 
452 C16 C17  SING N N 37 
452 C17 O4   DOUB N N 38 
452 C17 O3   SING N N 39 
452 O3  HO3  SING N N 40 
# 
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 
452 SMILES           ACDLabs              10.04 Fc1cc(C(=O)C)c(cc1Cl)NCC(=O)Nc2ccccc2C(=O)O                                                                                                  
452 InChI            InChI                1.02b InChI=1/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)/f/h21,24H 
452 InChIKey         InChI                1.02b LBMZLHCAPBBOFS-GWZBNUJDCX                                                                                                                    
452 SMILES_CANONICAL CACTVS               3.341 CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O                                                                                                  
452 SMILES           CACTVS               3.341 CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O                                                                                                  
452 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F                                                                                                  
452 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F                                                                                                  
# 
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 
452 "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[N-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid"           
452 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(5-chloro-2-ethanoyl-4-fluoro-phenyl)amino]ethanoylamino]benzoic acid" 
# 
