data_FNT
# 
_chem_comp.id                                    FNT 
_chem_comp.name                                  "(2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 Cl N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-04 
_chem_comp.pdbx_modified_date                    2013-06-14 
_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                        294.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FNT 
_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                  EBI 
# 
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 
FNT C1   C1   C  0 1 Y N N -44.124 -20.418 2.912 3.997  -0.915 -0.005 C1   FNT 1  
FNT CL1  CL1  CL 0 0 N N N -42.949 -22.677 4.456 1.818  -3.007 -0.224 CL1  FNT 2  
FNT C2   C2   C  0 1 Y N N -42.839 -20.212 3.377 2.682  -0.430 -0.003 C2   FNT 3  
FNT C3   C3   C  0 1 Y N N -42.186 -19.064 3.122 2.458  0.966  0.098  C3   FNT 4  
FNT C4   C4   C  0 1 Y N N -42.824 -18.069 2.405 3.549  1.838  0.193  C4   FNT 5  
FNT C5   C5   C  0 1 Y N N -44.102 -18.249 1.937 4.816  1.331  0.188  C5   FNT 6  
FNT C6   C6   C  0 1 Y N N -44.748 -19.427 2.188 5.038  -0.040 0.089  C6   FNT 7  
FNT C7   C7   C  0 1 Y N N -42.193 -21.172 4.102 1.571  -1.293 -0.099 C7   FNT 8  
FNT N8   N8   N  0 1 Y N N -40.965 -20.997 4.589 0.355  -0.811 -0.094 N8   FNT 9  
FNT C9   C9   C  0 1 Y N N -40.273 -19.894 4.362 0.097  0.499  -0.001 C9   FNT 10 
FNT C08  C08  C  0 1 N N N -36.082 -20.173 4.562 -4.105 0.918  -1.525 C08  FNT 11 
FNT C10  C10  C  0 1 Y N N -40.907 -18.901 3.607 1.124  1.432  0.098  C10  FNT 12 
FNT C12  C12  C  0 1 N N N -38.978 -19.815 4.925 -1.303 0.962  -0.003 C12  FNT 13 
FNT O13  O13  O  0 1 N N N -38.606 -20.530 5.954 -1.551 2.149  0.081  O13  FNT 14 
FNT N14  N14  N  0 1 N N N -38.110 -18.933 4.431 -2.308 0.069  -0.099 N14  FNT 15 
FNT C15  C15  C  0 1 N N S -36.791 -18.892 4.925 -3.699 0.529  -0.102 C15  FNT 16 
FNT C16  C16  C  0 1 N N N -36.029 -17.736 4.287 -4.595 -0.578 0.392  C16  FNT 17 
FNT O17  O17  O  0 1 N N N -34.869 -17.570 4.676 -4.120 -1.642 0.712  O17  FNT 18 
FNT O18  O18  O  0 1 N N N -36.591 -17.025 3.435 -5.920 -0.382 0.475  O18  FNT 19 
FNT O19  O19  O  0 1 N N N -40.248 -17.722 3.327 0.852  2.756  0.192  O19  FNT 20 
FNT H1   H1   H  0 1 N N N -44.634 -21.348 3.115 4.184  -1.977 -0.077 H1   FNT 21 
FNT H4   H4   H  0 1 N N N -42.311 -17.139 2.211 3.390  2.903  0.270  H4   FNT 22 
FNT H5   H5   H  0 1 N N N -44.592 -17.467 1.376 5.659  2.003  0.261  H5   FNT 23 
FNT H6   H6   H  0 1 N N N -45.751 -19.581 1.817 6.050  -0.415 0.087  H6   FNT 24 
FNT H08  H08  H  0 1 N N N -35.052 -20.144 4.946 -5.140 1.260  -1.526 H08  FNT 25 
FNT H08A H08A H  0 0 N N N -36.615 -21.026 5.007 -3.457 1.718  -1.881 H08A FNT 26 
FNT H08B H08B H  0 0 N N N -36.062 -20.283 3.468 -4.007 0.052  -2.180 H08B FNT 27 
FNT HN14 HN14 H  0 0 N N N -38.394 -18.301 3.710 -2.110 -0.878 -0.166 HN14 FNT 28 
FNT H15  H15  H  0 1 N N N -36.786 -18.769 6.018 -3.796 1.395  0.553  H15  FNT 29 
FNT HO19 HO19 H  0 0 N N N -39.383 -17.742 3.718 0.796  3.208  -0.660 HO19 FNT 30 
FNT HO18 HO18 H  0 0 N N N -35.992 -16.349 3.141 -6.454 -1.121 0.797  HO18 FNT 31 
# 
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 
FNT C1  C2   DOUB Y N 1  
FNT C1  C6   SING Y N 2  
FNT CL1 C7   SING N N 3  
FNT C2  C3   SING Y N 4  
FNT C2  C7   SING Y N 5  
FNT C3  C4   DOUB Y N 6  
FNT C3  C10  SING Y N 7  
FNT C4  C5   SING Y N 8  
FNT C5  C6   DOUB Y N 9  
FNT C7  N8   DOUB Y N 10 
FNT N8  C9   SING Y N 11 
FNT C9  C10  DOUB Y N 12 
FNT C9  C12  SING N N 13 
FNT C08 C15  SING N N 14 
FNT C10 O19  SING N N 15 
FNT C12 O13  DOUB N N 16 
FNT C12 N14  SING N N 17 
FNT N14 C15  SING N N 18 
FNT C15 C16  SING N N 19 
FNT C16 O17  DOUB N N 20 
FNT C16 O18  SING N N 21 
FNT C1  H1   SING N N 22 
FNT C4  H4   SING N N 23 
FNT C5  H5   SING N N 24 
FNT C6  H6   SING N N 25 
FNT C08 H08  SING N N 26 
FNT C08 H08A SING N N 27 
FNT C08 H08B SING N N 28 
FNT N14 HN14 SING N N 29 
FNT C15 H15  SING N N 30 
FNT O19 HO19 SING N N 31 
FNT O18 HO18 SING N N 32 
# 
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 
FNT SMILES           ACDLabs              12.01 "[O-]C(=O)C(NC(=O)c1nc(Cl)c2c(c1O)cccc2)C"                                                                                    
FNT InChI            InChI                1.03  "InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/p-1/t6-/m0/s1" 
FNT InChIKey         InChI                1.03  QJWFWOUODUTVCE-LURJTMIESA-M                                                                                                   
FNT SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O"                                                                                     
FNT SMILES           CACTVS               3.370 "C[CH](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O"                                                                                      
FNT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O"                                                                                  
FNT SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)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 
FNT "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoate"        
FNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)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 
FNT "Create component" 2013-06-04 EBI  
FNT "Initial release"  2013-06-19 RCSB 
# 
