data_NCD
# 
_chem_comp.id                                    NCD 
_chem_comp.name                                  N-CARBAMOYL-L-ASPARTATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-17 
_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                        176.127 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCD 
_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        1J79 
_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 
NCD C6   C6   C 0 1 N N S 7.008  18.856 61.313 -0.551 -0.261 -0.081 C6   NCD 1  
NCD C61  C61  C 0 1 N N N 5.638  19.533 61.590 -1.638 -0.038 -1.100 C61  NCD 2  
NCD O61  O61  O 0 1 N N N 4.580  18.863 61.483 -1.712 1.129  -1.758 O61  NCD 3  
NCD O62  O62  O 0 1 N N N 5.549  20.733 61.938 -2.444 -0.910 -1.326 O62  NCD 4  
NCD N1   N1   N 0 1 N N N 8.077  19.747 61.753 0.634  0.512  -0.454 N1   NCD 5  
NCD C2   C2   C 0 1 N N N 9.384  19.557 61.480 1.576  -0.036 -1.247 C2   NCD 6  
NCD O2   O2   O 0 1 N N N 10.230 20.441 61.752 1.441  -1.174 -1.652 O2   NCD 7  
NCD N3   N3   N 0 1 N N N 9.818  18.447 60.912 2.667  0.676  -1.590 N3   NCD 8  
NCD C5   C5   C 0 1 N N N 6.999  17.533 62.041 -1.042 0.189  1.295  C5   NCD 9  
NCD C4   C4   C 0 1 N N N 7.939  16.477 61.489 0.044  -0.034 2.314  C4   NCD 10 
NCD O4   O4   O 0 1 N N N 8.305  16.490 60.275 1.103  -0.506 1.974  O4   NCD 11 
NCD O5   O5   O 0 1 N N N 8.381  15.589 62.280 -0.163 0.290  3.600  O5   NCD 12 
NCD H61  1H6  H 0 1 N N N 7.183  18.664 60.228 -0.297 -1.321 -0.047 H61  NCD 13 
NCD H611 1H61 H 0 0 N N N 3.742  19.277 61.652 -2.409 1.273  -2.412 H611 NCD 14 
NCD H11  1H1  H 0 1 N N N 7.993  19.834 62.765 0.742  1.420  -0.131 H11  NCD 15 
NCD H31  1H3  H 0 1 N N N 9.129  17.727 60.690 3.345  0.280  -2.161 H31  NCD 16 
NCD H32  2H3  H 0 1 N N N 10.806 18.303 60.705 2.773  1.585  -1.270 H32  NCD 17 
NCD H51  1H5  H 0 1 N N N 7.199  17.693 63.126 -1.296 1.248  1.261  H51  NCD 18 
NCD H52  2H5  H 0 1 N N N 5.960  17.131 62.089 -1.925 -0.387 1.573  H52  NCD 19 
NCD HO51 1HO5 H 0 0 N N N 8.969  14.928 61.934 0.534  0.146  4.254  HO51 NCD 20 
# 
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 
NCD C6  C61  SING N N 1  
NCD C6  N1   SING N N 2  
NCD C6  C5   SING N N 3  
NCD C6  H61  SING N N 4  
NCD C61 O61  SING N N 5  
NCD C61 O62  DOUB N N 6  
NCD O61 H611 SING N N 7  
NCD N1  C2   SING N N 8  
NCD N1  H11  SING N N 9  
NCD C2  O2   DOUB N N 10 
NCD C2  N3   SING N N 11 
NCD N3  H31  SING N N 12 
NCD N3  H32  SING N N 13 
NCD C5  C4   SING N N 14 
NCD C5  H51  SING N N 15 
NCD C5  H52  SING N N 16 
NCD C4  O4   DOUB N N 17 
NCD C4  O5   SING N N 18 
NCD O5  HO51 SING N N 19 
# 
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 
NCD SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)N)CC(=O)O                                                                                   
NCD InChI            InChI                1.02b InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/f/h7-8,10H,6H2 
NCD InChIKey         InChI                1.02b HLKXYZVTANABHZ-HDBHVJGRDL                                                                                 
NCD SMILES_CANONICAL CACTVS               3.341 NC(=O)N[C@@H](CC(O)=O)C(O)=O                                                                              
NCD SMILES           CACTVS               3.341 NC(=O)N[CH](CC(O)=O)C(O)=O                                                                                
NCD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)O)NC(=O)N)C(=O)O                                                                            
NCD SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)NC(=O)N)C(=O)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 
NCD "SYSTEMATIC NAME" ACDLabs              10.04 "N-carbamoyl-L-aspartic acid"                 
NCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(aminocarbonylamino)butanedioic acid" 
# 
