data_FWD
# 
_chem_comp.id                                    FWD 
_chem_comp.name                                  "2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FLUORO-WILLARDIINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        217.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FWD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1MQI 
_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 
FWD N1   N1   N 0 1 Y N N 16.346 1.769  15.442 -0.194 -0.466 -0.246 N1   FWD 1  
FWD C2   C2   C 0 1 Y N N 16.452 0.472  14.880 -1.367 -0.125 -0.809 C2   FWD 2  
FWD O2   O2   O 0 1 N N N 16.486 -0.554 15.522 -2.375 -0.105 -0.129 O2   FWD 3  
FWD N3   N3   N 0 1 Y N N 16.511 0.466  13.473 -1.440 0.203  -2.112 N3   FWD 4  
FWD C4   C4   C 0 1 Y N N 16.480 1.544  12.626 -0.332 0.186  -2.881 C4   FWD 5  
FWD O4   O4   O 0 1 N N N 16.555 1.443  11.421 -0.399 0.478  -4.061 O4   FWD 6  
FWD C5   C5   C 0 1 Y N N 16.372 2.864  13.328 0.909  -0.176 -2.303 C5   FWD 7  
FWD F5   F5   F 0 1 N N N 16.316 3.972  12.575 2.032  -0.201 -3.054 F5   FWD 8  
FWD C6   C6   C 0 1 Y N N 16.289 2.889  14.678 0.955  -0.497 -0.992 C6   FWD 9  
FWD C7   C7   C 0 1 N N N 16.207 1.899  16.897 -0.146 -0.814 1.175  C7   FWD 10 
FWD C8   C8   C 0 1 N N S 14.886 1.381  17.449 0.120  0.447  2.000  C8   FWD 11 
FWD N8   N8   N 0 1 N N N 13.780 2.363  17.184 1.404  1.033  1.595  N8   FWD 12 
FWD C9   C9   C 0 1 N N N 14.939 1.012  18.929 0.169  0.089  3.463  C9   FWD 13 
FWD O91  O91  O 0 1 N N N 14.130 1.503  19.678 1.219  -0.222 3.973  O91  FWD 14 
FWD O92  O92  O 0 1 N N N 15.907 0.224  19.243 -0.952 0.117  4.199  O92  FWD 15 
FWD H3   H3   H 0 1 N N N 16.586 -0.437 13.006 -2.294 0.450  -2.501 H3   FWD 16 
FWD H6   H6   H 0 1 N N N 16.169 3.865  15.177 1.892  -0.775 -0.533 H6   FWD 17 
FWD H71  1H7  H 0 1 N N N 17.064 1.409  17.415 0.652  -1.535 1.346  H71  FWD 18 
FWD H72  2H7  H 0 1 N N N 16.372 2.955  17.211 -1.099 -1.249 1.476  H72  FWD 19 
FWD H8   H8   H 0 1 N N N 14.675 0.430  16.904 -0.678 1.168  1.829  H8   FWD 20 
FWD H81  1H8  H 0 1 N N N 12.895 2.016  17.553 2.110  0.334  1.770  H81  FWD 21 
FWD H82  2H8  H 0 1 N N N 13.710 2.596  16.193 1.363  1.160  0.595  H82  FWD 22 
FWD H92O OH92 H 0 0 N N N 15.940 -0.005 20.164 -0.920 -0.112 5.138  H92O FWD 23 
# 
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 
FWD N1  C2   SING Y N 1  
FWD N1  C6   SING Y N 2  
FWD N1  C7   SING N N 3  
FWD C2  O2   DOUB N N 4  
FWD C2  N3   SING Y N 5  
FWD N3  C4   SING Y N 6  
FWD N3  H3   SING N N 7  
FWD C4  O4   DOUB N N 8  
FWD C4  C5   SING Y N 9  
FWD C5  F5   SING N N 10 
FWD C5  C6   DOUB Y N 11 
FWD C6  H6   SING N N 12 
FWD C7  C8   SING N N 13 
FWD C7  H71  SING N N 14 
FWD C7  H72  SING N N 15 
FWD C8  N8   SING N N 16 
FWD C8  C9   SING N N 17 
FWD C8  H8   SING N N 18 
FWD N8  H81  SING N N 19 
FWD N8  H82  SING N N 20 
FWD C9  O91  DOUB N N 21 
FWD C9  O92  SING N N 22 
FWD O92 H92O SING N N 23 
# 
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 
FWD SMILES           ACDLabs              10.04 O=C(O)C(N)CN1C=C(F)C(=O)NC1=O                                                                                  
FWD InChI            InChI                1.02b InChI=1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1/f/h10,13H 
FWD InChIKey         InChI                1.02b DBWPFHJYSTVBCZ-LULQDTHQDN                                                                                      
FWD SMILES_CANONICAL CACTVS               3.341 N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O                                                                             
FWD SMILES           CACTVS               3.341 N[CH](CN1C=C(F)C(=O)NC1=O)C(O)=O                                                                               
FWD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F                                                                           
FWD SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)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 
FWD "SYSTEMATIC NAME" ACDLabs              10.04 3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine     
FWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)propanoic acid" 
# 
