data_HNP
# 
_chem_comp.id                                    HNP 
_chem_comp.name                                  "HYDANTOCIDIN-5'-MONOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N2 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      H5P 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        298.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HNP 
_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        1SOO 
_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 
HNP C1  C1  C 0 1 N N N 5.862  76.415 60.955 0.603  0.257  1.651  C1  HNP 1  
HNP C2  C2  C 0 1 N N R 6.546  75.831 62.188 0.696  -0.136 0.176  C2  HNP 2  
HNP C3  C3  C 0 1 N N S 8.922  76.306 62.097 -0.175 0.293  -1.898 C3  HNP 3  
HNP C4  C4  C 0 1 N N R 8.127  77.514 62.641 1.204  0.963  -1.941 C4  HNP 4  
HNP C5  C5  C 0 1 N N S 6.854  76.876 63.248 1.793  0.684  -0.538 C5  HNP 5  
HNP C6  C6  C 0 1 N N N 10.862 76.657 60.979 -1.621 0.217  -3.618 C6  HNP 6  
HNP C7  C7  C 0 1 N N N 10.059 75.859 62.865 -0.146 -1.062 -2.552 C7  HNP 7  
HNP N1  N1  N 0 1 N N N 9.487  76.780 60.943 -1.163 1.053  -2.663 N1  HNP 8  
HNP N2  N2  N 0 1 N N N 11.232 76.085 62.170 -1.043 -0.989 -3.559 N2  HNP 9  
HNP O1  O1  O 0 1 N N N 7.957  76.968 58.332 -0.744 1.452  3.886  O1  HNP 10 
HNP O2  O2  O 0 1 N N N 6.631  77.465 60.394 -0.461 -0.466 2.271  O2  HNP 11 
HNP O3  O3  O 0 1 N N N 7.021  79.165 58.614 -1.685 -0.785 4.576  O3  HNP 12 
HNP O4  O4  O 0 1 N N N 5.608  77.268 58.068 0.906  -0.350 4.513  O4  HNP 13 
HNP O5  O5  O 0 1 N N N 7.841  75.330 61.836 -0.531 0.202  -0.513 O5  HNP 14 
HNP O6  O6  O 0 1 N N N 7.191  76.244 64.488 2.999  -0.074 -0.642 O6  HNP 15 
HNP O7  O7  O 0 1 N N N 8.858  78.188 63.671 2.021  0.372  -2.954 O7  HNP 16 
HNP O8  O8  O 0 1 N N N 10.093 75.343 63.992 0.536  -2.014 -2.242 O8  HNP 17 
HNP O9  O9  O 0 1 N N N 11.595 77.023 60.127 -2.461 0.526  -4.440 O9  HNP 18 
HNP P1  P1  P 0 1 N N N 6.779  77.694 58.804 -0.501 -0.005 3.813  P1  HNP 19 
HNP H11 1H1 H 0 1 N N N 5.632  75.626 60.201 1.543  0.019  2.151  H11 HNP 20 
HNP H12 2H1 H 0 1 N N N 4.820  76.743 61.180 0.410  1.327  1.731  H12 HNP 21 
HNP H2  H2  H 0 1 N N N 5.839  75.057 62.570 0.901  -1.202 0.081  H2  HNP 22 
HNP H4  H4  H 0 1 N N N 7.915  78.268 61.848 1.104  2.036  -2.108 H4  HNP 23 
HNP H5  H5  H 0 1 N N N 6.016  77.578 63.467 1.976  1.619  -0.008 H5  HNP 24 
HNP HN1 HN1 H 0 1 N N N 9.199  77.739 60.749 -1.435 1.971  -2.513 HN1 HNP 25 
HNP HN2 HN2 H 0 1 N N N 12.181 75.872 62.475 -1.245 -1.720 -4.164 HN2 HNP 26 
HNP HO3 HO3 H 0 1 N N N 6.255  79.636 58.920 -1.674 -0.481 5.494  HO3 HNP 27 
HNP HO4 HO4 H 0 1 N N N 4.842  77.739 58.374 1.026  -1.307 4.444  HO4 HNP 28 
HNP HO6 HO6 H 0 1 N N N 7.383  76.897 65.150 3.302  -0.243 0.259  HO6 HNP 29 
HNP HO7 HO7 H 0 1 N N N 8.369  78.930 64.005 2.891  0.787  -2.889 HO7 HNP 30 
# 
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 
HNP C1 C2  SING N N 1  
HNP C1 O2  SING N N 2  
HNP C1 H11 SING N N 3  
HNP C1 H12 SING N N 4  
HNP C2 C5  SING N N 5  
HNP C2 O5  SING N N 6  
HNP C2 H2  SING N N 7  
HNP C3 C4  SING N N 8  
HNP C3 C7  SING N N 9  
HNP C3 N1  SING N N 10 
HNP C3 O5  SING N N 11 
HNP C4 C5  SING N N 12 
HNP C4 O7  SING N N 13 
HNP C4 H4  SING N N 14 
HNP C5 O6  SING N N 15 
HNP C5 H5  SING N N 16 
HNP C6 N1  SING N N 17 
HNP C6 N2  SING N N 18 
HNP C6 O9  DOUB N N 19 
HNP C7 N2  SING N N 20 
HNP C7 O8  DOUB N N 21 
HNP N1 HN1 SING N N 22 
HNP N2 HN2 SING N N 23 
HNP O1 P1  DOUB N N 24 
HNP O2 P1  SING N N 25 
HNP O3 P1  SING N N 26 
HNP O3 HO3 SING N N 27 
HNP O4 P1  SING N N 28 
HNP O4 HO4 SING N N 29 
HNP O6 HO6 SING N N 30 
HNP O7 HO7 SING N N 31 
# 
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 
HNP SMILES           ACDLabs              10.04 "O=C2NC(=O)NC21OC(C(O)C1O)COP(=O)(O)O"                                                                                                                 
HNP InChI            InChI                1.02b "InChI=1/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1/f/h8-9,14-15H" 
HNP InChIKey         InChI                1.02b HVXIMXHBUJADCC-CAELUUMSDL                                                                                                                              
HNP SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O)(O)=O"                                                                                              
HNP SMILES           CACTVS               3.341 "O[CH]1[CH](O)[C]2(NC(=O)NC2=O)O[CH]1CO[P](O)(O)=O"                                                                                                    
HNP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O"                                                                                           
HNP SMILES           "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(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 
HNP "SYSTEMATIC NAME" ACDLabs              10.04 "[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]non-7-yl]methyl dihydrogen phosphate"   
HNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,3R,5S)-1,2-dihydroxy-6,8-dioxo-4-oxa-7,9-diazaspiro[4.4]nonan-3-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HNP "Create component" 1999-07-08 RCSB 
# 
