data_HIP
# 
_chem_comp.id                                    HIP 
_chem_comp.name                                  ND1-PHOSPHONOHISTIDINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N3 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        236.142 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     HIP 
_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        1JEM 
_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 
HIP N    N    N 0 1 N N N 5.445 6.863 4.104 2.335  1.642  0.808  N    HIP 1  
HIP CA   CA   C 0 1 N N S 6.744 6.583 4.784 1.908  0.299  0.394  CA   HIP 2  
HIP CB   CB   C 0 1 N N N 7.259 7.861 5.486 0.983  0.410  -0.820 CB   HIP 3  
HIP CG   CG   C 0 1 Y N N 6.437 8.218 6.698 -0.283 1.125  -0.423 CG   HIP 4  
HIP CD2  CD2  C 0 1 Y N N 5.092 8.406 6.874 -0.473 2.458  -0.382 CD2  HIP 5  
HIP NE2  NE2  N 1 1 Y N N 4.839 8.763 8.188 -1.732 2.686  0.020  NE2  HIP 6  
HIP CE1  CE1  C 0 1 Y N N 6.027 8.786 8.788 -2.330 1.545  0.230  CE1  HIP 7  
HIP ND1  ND1  N 0 1 Y N N 7.023 8.468 7.939 -1.462 0.546  -0.039 ND1  HIP 8  
HIP P    P    P 0 1 N N N 8.454 8.783 8.160 -1.763 -1.062 0.079  P    HIP 9  
HIP O1P  O1P  O 0 1 N N N 8.602 9.676 9.331 -2.764 -1.300 1.143  O1P  HIP 10 
HIP O2P  O2P  O 0 1 N N N 9.030 9.422 6.954 -2.331 -1.607 -1.325 O2P  HIP 11 
HIP O3P  O3P  O 0 1 N N N 9.033 7.446 8.410 -0.399 -1.837 0.444  O3P  HIP 12 
HIP C    C    C 0 1 N N N 6.587 5.395 5.760 3.118  -0.522 0.030  C    HIP 13 
HIP O    O    O 0 1 N N N 5.850 4.467 5.487 4.159  0.025  -0.245 O    HIP 14 
HIP OXT  OXT  O 0 1 N Y N 7.300 5.388 6.865 3.038  -1.862 0.010  OXT  HIP 15 
HIP H    1HN  H 0 1 N N N 4.845 7.544 4.457 2.820  2.048  0.022  H    HIP 16 
HIP H2   2HN  H 0 1 N Y N 5.512 7.651 3.461 1.495  2.185  0.942  H2   HIP 17 
HIP HA   HA   H 0 1 N N N 7.462 6.298 4.027 1.376  -0.182 1.214  HA   HIP 18 
HIP HB2  1HB  H 0 1 N N N 7.229 8.683 4.784 1.484  0.969  -1.609 HB2  HIP 19 
HIP HB3  2HB  H 0 1 N N N 8.273 7.702 5.795 0.737  -0.589 -1.182 HB3  HIP 20 
HIP HD2  HD2  H 0 1 N N N 4.348 8.304 6.108 0.261  3.211  -0.630 HD2  HIP 21 
HIP HE2  HE2  H 0 1 N N N 3.968 8.958 8.592 -2.135 3.561  0.136  HE2  HIP 22 
HIP HE1  HE1  H 0 1 N N N 6.175 9.030 9.830 -3.350 1.421  0.561  HE1  HIP 23 
HIP HOP2 2HOP H 0 0 N N N 9.947 9.623 7.095 -1.650 -1.433 -1.989 HOP2 HIP 24 
HIP HOP3 3HOP H 0 0 N N N 9.950 7.647 8.551 -0.620 -2.777 0.504  HOP3 HIP 25 
HIP HXT  HXT  H 0 1 N Y N 7.203 4.657 7.464 3.815  -2.389 -0.223 HXT  HIP 26 
# 
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 
HIP N   CA   SING N N 1  
HIP N   H    SING N N 2  
HIP N   H2   SING N N 3  
HIP CA  CB   SING N N 4  
HIP CA  C    SING N N 5  
HIP CA  HA   SING N N 6  
HIP CB  CG   SING N N 7  
HIP CB  HB2  SING N N 8  
HIP CB  HB3  SING N N 9  
HIP CG  CD2  DOUB Y N 10 
HIP CG  ND1  SING Y N 11 
HIP CD2 NE2  SING Y N 12 
HIP CD2 HD2  SING N N 13 
HIP NE2 CE1  DOUB Y N 14 
HIP NE2 HE2  SING N N 15 
HIP CE1 ND1  SING Y N 16 
HIP CE1 HE1  SING N N 17 
HIP ND1 P    SING N N 18 
HIP P   O1P  DOUB N N 19 
HIP P   O2P  SING N N 20 
HIP P   O3P  SING N N 21 
HIP O2P HOP2 SING N N 22 
HIP O3P HOP3 SING N N 23 
HIP C   O    DOUB N N 24 
HIP C   OXT  SING N N 25 
HIP OXT HXT  SING N N 26 
# 
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 
HIP SMILES           ACDLabs              10.04 "O=P(O)(O)n1c(c[nH+]c1)CC(C(=O)O)N"                                                                                                         
HIP InChI            InChI                1.02b "InChI=1/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1/fC6H11N3O5P/h8,10,12-13H/q+1" 
HIP InChIKey         InChI                1.02b VOHVXLVXSYAFOA-HQQMWJLXDS                                                                                                                   
HIP SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O"                                                                                                    
HIP SMILES           CACTVS               3.341 "N[CH](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O"                                                                                                      
HIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(n(c[nH+]1)P(=O)(O)O)C[C@@H](C(=O)O)N"                                                                                                  
HIP SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(n(c[nH+]1)P(=O)(O)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 
HIP "SYSTEMATIC NAME" ACDLabs              10.04 "3-(1-phosphono-1H-imidazol-3-ium-5-yl)-L-alanine"              
HIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3-phosphonoimidazol-1-ium-4-yl)propanoic acid" 
# 
