data_BDH
# 
_chem_comp.id                                    BDH 
_chem_comp.name                                  L-BETA-ASPARTYLHISTIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-01 
_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                        270.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BDH 
_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        1YBQ 
_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 
BDH O1   O1   O 0 1 N N N 53.526 26.008 23.552 -0.471 -0.868 5.100  O1   BDH 1  
BDH O2   O2   O 0 1 N N N 52.579 27.749 24.261 1.572  -0.204 4.587  O2   BDH 2  
BDH O3   O3   O 0 1 N N N 51.289 26.399 19.442 -0.886 1.340  0.683  O3   BDH 3  
BDH O4   O4   O 0 1 N N N 53.898 27.864 18.360 -3.226 0.850  -2.407 O4   BDH 4  
BDH O5   O5   O 0 1 N N N 53.023 27.479 16.501 -3.147 -1.096 -1.366 O5   BDH 5  
BDH N1   N1   N 0 1 N N N 53.714 26.827 21.115 0.773  1.616  2.766  N1   BDH 6  
BDH N2   N2   N 0 1 N N N 51.708 28.661 19.382 -0.593 -0.493 -0.530 N2   BDH 7  
BDH C1   C1   C 0 1 N N S 52.982 27.595 21.923 -0.090 0.465  3.058  C1   BDH 8  
BDH C2   C2   C 0 1 N N N 51.514 27.483 21.530 -0.051 -0.513 1.882  C2   BDH 9  
BDH C3   C3   C 0 1 N N N 51.484 27.479 20.013 -0.540 0.178  0.636  C3   BDH 10 
BDH C4   C4   C 0 1 N N N 53.075 27.104 23.359 0.397  -0.227 4.304  C4   BDH 11 
BDH C5   C5   C 0 1 N N S 51.754 28.808 18.048 -1.068 0.179  -1.742 C5   BDH 12 
BDH C7   C7   C 0 1 N N N 52.977 28.008 17.586 -2.559 0.003  -1.863 C7   BDH 13 
BDH CB   CB   C 0 1 N N N 51.802 30.303 17.542 -0.381 -0.429 -2.966 CB   BDH 14 
BDH CG   CG   C 0 1 Y N N 51.914 30.417 16.028 1.110  -0.252 -2.845 CG   BDH 15 
BDH ND1  ND1  N 0 1 Y N N 52.870 31.222 15.411 1.990  -1.121 -2.259 ND1  BDH 16 
BDH CD2  CD2  C 0 1 Y N N 51.216 29.798 15.024 1.834  0.788  -3.299 CD2  BDH 17 
BDH CE1  CE1  C 0 1 Y N N 52.738 31.079 14.090 3.221  -0.578 -2.370 CE1  BDH 18 
BDH NE2  NE2  N 0 1 Y N N 51.750 30.232 13.823 3.120  0.565  -2.990 NE2  BDH 19 
BDH HO1  HO1  H 0 1 N N N 53.914 25.504 22.847 -0.158 -1.313 5.900  HO1  BDH 20 
BDH HO5  HO5  H 0 1 N N N 52.301 27.592 15.894 -4.104 -1.210 -1.443 HO5  BDH 21 
BDH HN11 1HN1 H 0 0 N N N 53.560 27.044 20.130 1.705  1.252  2.633  HN11 BDH 22 
BDH HN12 2HN1 H 0 0 N N N 54.697 26.902 21.378 0.475  1.984  1.875  HN12 BDH 23 
BDH HN2  HN2  H 0 1 N N N 51.852 29.496 19.949 -0.316 -1.421 -0.568 HN2  BDH 24 
BDH H1   H1   H 0 1 N N N 53.362 28.640 21.836 -1.114 0.808  3.210  H1   BDH 25 
BDH H21  1H2  H 0 1 N N N 50.871 28.272 21.985 -0.693 -1.367 2.099  H21  BDH 26 
BDH H22  2H2  H 0 1 N N N 50.997 26.607 21.987 0.971  -0.856 1.729  H22  BDH 27 
BDH H5   H5   H 0 1 N N N 50.804 28.431 17.603 -0.831 1.242  -1.684 H5   BDH 28 
BDH HB1  1HB  H 0 1 N N N 52.622 30.867 18.045 -0.735 0.071  -3.868 HB1  BDH 29 
BDH HB2  2HB  H 0 1 N N N 50.926 30.879 17.920 -0.618 -1.491 -3.024 HB2  BDH 30 
BDH HD1  HD1  H 0 1 N N N 53.561 31.824 15.858 1.770  -1.969 -1.842 HD1  BDH 31 
BDH HD2  HD2  H 0 1 N N N 50.384 29.087 15.157 1.446  1.655  -3.814 HD2  BDH 32 
BDH HE1  HE1  H 0 1 N N N 53.355 31.587 13.330 4.138  -1.018 -2.006 HE1  BDH 33 
# 
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 
BDH O1  C4   SING N N 1  
BDH O1  HO1  SING N N 2  
BDH O2  C4   DOUB N N 3  
BDH O3  C3   DOUB N N 4  
BDH O4  C7   DOUB N N 5  
BDH O5  C7   SING N N 6  
BDH O5  HO5  SING N N 7  
BDH N1  C1   SING N N 8  
BDH N1  HN11 SING N N 9  
BDH N1  HN12 SING N N 10 
BDH N2  C3   SING N N 11 
BDH N2  C5   SING N N 12 
BDH N2  HN2  SING N N 13 
BDH C1  C2   SING N N 14 
BDH C1  C4   SING N N 15 
BDH C1  H1   SING N N 16 
BDH C2  C3   SING N N 17 
BDH C2  H21  SING N N 18 
BDH C2  H22  SING N N 19 
BDH C5  C7   SING N N 20 
BDH C5  CB   SING N N 21 
BDH C5  H5   SING N N 22 
BDH CB  CG   SING N N 23 
BDH CB  HB1  SING N N 24 
BDH CB  HB2  SING N N 25 
BDH CG  ND1  SING Y N 26 
BDH CG  CD2  DOUB Y N 27 
BDH ND1 CE1  SING Y N 28 
BDH ND1 HD1  SING N N 29 
BDH CD2 NE2  SING Y N 30 
BDH CD2 HD2  SING N N 31 
BDH CE1 NE2  DOUB Y N 32 
BDH CE1 HE1  SING N N 33 
# 
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 
BDH SMILES           ACDLabs              10.04 O=C(O)C(N)CC(=O)NC(C(=O)O)Cc1cncn1                                                                                                                         
BDH InChI            InChI                1.02b InChI=1/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1/f/h13-14,16,18H 
BDH InChIKey         InChI                1.02b KABYBYFUSGXITA-PVERLTENDT                                                                                                                                  
BDH SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O                                                                                                            
BDH SMILES           CACTVS               3.341 N[CH](CC(=O)N[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O                                                                                                                
BDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([nH]cn1)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N                                                                                                          
BDH SMILES           "OpenEye OEToolkits" 1.5.0 c1c([nH]cn1)CC(C(=O)O)NC(=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 
BDH "SYSTEMATIC NAME" ACDLabs              10.04 L-beta-aspartyl-L-histidine                                                                         
BDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[[(2S)-1-hydroxy-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-4-oxo-butanoic acid" 
# 
