data_HWD
# 
_chem_comp.id                                    HWD 
_chem_comp.name                                  "2-AMINO-3-(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 H9 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         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                        199.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HWD 
_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        1MQJ 
_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 
HWD N1   N1   N 0 1 Y N N 16.266 1.712  15.430 0.024  -0.490 -0.517 N1   HWD 1  
HWD C2   C2   C 0 1 Y N N 16.391 0.409  14.863 -1.061 -0.101 -1.210 C2   HWD 2  
HWD O2   O2   O 0 1 N N N 16.468 -0.634 15.544 -2.135 -0.023 -0.647 O2   HWD 3  
HWD N3   N3   N 0 1 Y N N 16.421 0.386  13.468 -0.971 0.211  -2.516 N3   HWD 4  
HWD C4   C4   C 0 1 Y N N 16.340 1.507  12.614 0.212  0.129  -3.155 C4   HWD 5  
HWD O4   O4   O 0 1 N N N 16.381 1.370  11.404 0.293  0.408  -4.338 O4   HWD 6  
HWD C5   C5   C 0 1 Y N N 16.211 2.799  13.291 1.361  -0.283 -2.439 C5   HWD 7  
HWD C6   C6   C 0 1 Y N N 16.154 2.861  14.643 1.244  -0.586 -1.128 C6   HWD 8  
HWD C7   C7   C 0 1 N N N 16.154 1.867  16.893 -0.103 -0.820 0.904  C7   HWD 9  
HWD C8   C8   C 0 1 N N S 14.854 1.331  17.490 0.132  0.437  1.742  C8   HWD 10 
HWD N8   N8   N 0 1 N N N 13.729 2.301  17.246 1.481  0.956  1.479  N8   HWD 11 
HWD C9   C9   C 0 1 N N N 14.948 0.972  18.980 0.001  0.098  3.205  C9   HWD 12 
HWD O91  O91  O 0 1 N N N 14.147 1.450  19.743 0.971  -0.256 3.832  O91  HWD 13 
HWD O92  O92  O 0 1 N N N 15.938 0.210  19.282 -1.192 0.190  3.811  O92  HWD 14 
HWD H3   H3   H 0 1 N N N 16.510 -0.532 13.033 -1.763 0.494  -3.001 H3   HWD 15 
HWD H5   H5   H 0 1 N N N 16.154 3.764  12.761 2.319  -0.354 -2.933 H5   HWD 16 
HWD H6   H6   H 0 1 N N N 16.015 3.852  15.105 2.110  -0.903 -0.565 H6   HWD 17 
HWD H71  1H7  H 0 1 N N N 17.033 1.405  17.400 0.635  -1.577 1.169  H71  HWD 18 
HWD H72  2H7  H 0 1 N N N 16.303 2.933  17.182 -1.104 -1.204 1.100  H72  HWD 19 
HWD H8   H8   H 0 1 N N N 14.646 0.370  16.963 -0.605 1.194  1.477  H8   HWD 20 
HWD H81  1H8  H 0 1 N N N 12.861 1.943  17.644 2.128  0.226  1.737  H81  HWD 21 
HWD H82  2H8  H 0 1 N N N 13.628 2.526  16.256 1.558  1.070  0.479  H82  HWD 22 
HWD H92O OH92 H 0 0 N N N 15.996 -0.012 20.203 -1.276 -0.026 4.749  H92O HWD 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 
HWD N1  C2   SING Y N 1  
HWD N1  C6   SING Y N 2  
HWD N1  C7   SING N N 3  
HWD C2  O2   DOUB N N 4  
HWD C2  N3   SING Y N 5  
HWD N3  C4   SING Y N 6  
HWD N3  H3   SING N N 7  
HWD C4  O4   DOUB N N 8  
HWD C4  C5   SING Y N 9  
HWD C5  C6   DOUB Y N 10 
HWD C5  H5   SING N N 11 
HWD C6  H6   SING N N 12 
HWD C7  C8   SING N N 13 
HWD C7  H71  SING N N 14 
HWD C7  H72  SING N N 15 
HWD C8  N8   SING N N 16 
HWD C8  C9   SING N N 17 
HWD C8  H8   SING N N 18 
HWD N8  H81  SING N N 19 
HWD N8  H82  SING N N 20 
HWD C9  O91  DOUB N N 21 
HWD C9  O92  SING N N 22 
HWD 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 
HWD SMILES           ACDLabs              10.04 O=C(O)C(N)CN1C=CC(=O)NC1=O                                                                                  
HWD InChI            InChI                1.02b InChI=1/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1/f/h9,12H 
HWD InChIKey         InChI                1.02b FACUYWPMDKTVFU-NTCNUXSADO                                                                                   
HWD SMILES_CANONICAL CACTVS               3.341 N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O                                                                             
HWD SMILES           CACTVS               3.341 N[CH](CN1C=CC(=O)NC1=O)C(O)=O                                                                               
HWD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N                                                                           
HWD SMILES           "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)NC1=O)CC(C(=O)O)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 
HWD "SYSTEMATIC NAME" ACDLabs              10.04 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine    
HWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid" 
# 
