data_MZP
# 
_chem_comp.id                                    MZP 
_chem_comp.name                                  "4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N3 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2002-10-29 
_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                        337.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZP 
_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        1PVN 
_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 
MZP P      P    P 0  1 N N N 11.690 34.762 59.591 -4.639 1.070  -0.109 P      MZP 1  
MZP O1P    O1P  O 0  1 N N N 11.131 35.067 58.256 -5.600 -0.092 0.315  O1P    MZP 2  
MZP O2P    O2P  O -1 1 N N N 13.092 35.202 59.710 -4.279 1.934  1.147  O2P    MZP 3  
MZP O3P    O3P  O -1 1 N N N 11.510 33.322 59.878 -5.350 1.971  -1.176 O3P    MZP 4  
MZP "O5'"  O5*  O 0  1 N N N 10.858 35.503 60.634 -3.293 0.452  -0.739 "O5'"  MZP 5  
MZP "C5'"  C5*  C 0  1 N N N 11.187 35.374 62.046 -2.757 -0.447 0.234  "C5'"  MZP 6  
MZP "C4'"  C4*  C 0  1 N N R 10.242 36.389 62.726 -1.469 -1.073 -0.305 "C4'"  MZP 7  
MZP "O4'"  O4*  O 0  1 N N N 8.869  35.999 62.615 -0.442 -0.068 -0.445 "O4'"  MZP 8  
MZP "C3'"  C3*  C 0  1 N N S 10.462 36.509 64.245 -0.895 -2.086 0.710  "C3'"  MZP 9  
MZP "O3'"  O3*  O 0  1 N N N 11.549 37.339 64.536 -1.267 -3.419 0.353  "O3'"  MZP 10 
MZP "C2'"  C2*  C 0  1 N N R 9.128  37.088 64.742 0.637  -1.902 0.599  "C2'"  MZP 11 
MZP "O2'"  O2*  O 0  1 N N N 9.076  38.517 64.583 1.258  -3.117 0.173  "O2'"  MZP 12 
MZP "C1'"  C1*  C 0  1 N N R 8.149  36.402 63.819 0.804  -0.797 -0.468 "C1'"  MZP 13 
MZP N1     N1   N 0  1 Y N N 7.418  35.237 64.394 1.919  0.086  -0.117 N1     MZP 14 
MZP C2     C2   C 0  1 Y N N 7.685  34.230 65.235 1.831  1.253  0.582  C2     MZP 15 
MZP N3     N3   N 1  1 Y N N 6.686  33.444 65.399 3.016  1.772  0.708  N3     MZP 16 
MZP C4     C4   C 0  1 Y N N 5.703  33.954 64.629 3.925  0.964  0.097  C4     MZP 17 
MZP C6     C6   C 0  1 N N N 4.340  33.386 64.469 5.371  1.191  0.011  C6     MZP 18 
MZP O6     O6   O 0  1 N N N 4.014  32.364 65.054 6.080  0.388  -0.567 O6     MZP 19 
MZP C5     C5   C 0  1 Y N N 6.135  35.076 64.001 3.229  -0.108 -0.434 C5     MZP 20 
MZP N6     N6   N 0  1 N N N 3.391  33.982 63.650 5.916  2.288  0.573  N6     MZP 21 
MZP O5     O5   O -1 1 N N N 5.404  35.852 63.147 3.750  -1.149 -1.126 O5     MZP 22 
MZP "H5'1" 1H5* H 0  0 N N N 12.267 35.515 62.285 -3.484 -1.233 0.442  "H5'1" MZP 23 
MZP "H5'2" 2H5* H 0  0 N N N 11.116 34.335 62.445 -2.539 0.098  1.152  "H5'2" MZP 24 
MZP "H4'C" CH4* H 0  0 N N N 10.471 37.345 62.200 -1.656 -1.560 -1.262 "H4'C" MZP 25 
MZP "H3'C" CH3* H 0  0 N N N 10.715 35.542 64.738 -1.237 -1.852 1.718  "H3'C" MZP 26 
MZP "H3'O" OH3* H 0  0 N N N 11.685 37.413 65.473 -0.882 -4.004 1.020  "H3'O" MZP 27 
MZP "H2'C" CH2* H 0  0 N N N 8.937  36.920 65.828 1.053  -1.576 1.553  "H2'C" MZP 28 
MZP "H2'O" OH2* H 0  0 N N N 8.251  38.875 64.890 1.067  -3.781 0.850  "H2'O" MZP 29 
MZP "H1'C" CH1* H 0  0 N N N 7.346  37.146 63.607 0.967  -1.240 -1.450 "H1'C" MZP 30 
MZP HC2    HC2  H 0  1 N N N 8.646  34.062 65.749 0.919  1.680  0.971  HC2    MZP 31 
MZP HN3    HN3  H 0  1 N N N 6.676  32.617 65.995 3.221  2.602  1.165  HN3    MZP 32 
MZP HN61   1HN6 H 0  0 N N N 2.455  33.592 63.540 6.872  2.438  0.517  HN61   MZP 33 
MZP HN62   2HN6 H 0  0 N N N 3.663  34.835 63.162 5.350  2.930  1.031  HN62   MZP 34 
# 
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 
MZP P     O1P    DOUB N N 1  
MZP P     O2P    SING N N 2  
MZP P     O3P    SING N N 3  
MZP P     "O5'"  SING N N 4  
MZP "O5'" "C5'"  SING N N 5  
MZP "C5'" "C4'"  SING N N 6  
MZP "C5'" "H5'1" SING N N 7  
MZP "C5'" "H5'2" SING N N 8  
MZP "C4'" "O4'"  SING N N 9  
MZP "C4'" "C3'"  SING N N 10 
MZP "C4'" "H4'C" SING N N 11 
MZP "O4'" "C1'"  SING N N 12 
MZP "C3'" "O3'"  SING N N 13 
MZP "C3'" "C2'"  SING N N 14 
MZP "C3'" "H3'C" SING N N 15 
MZP "O3'" "H3'O" SING N N 16 
MZP "C2'" "O2'"  SING N N 17 
MZP "C2'" "C1'"  SING N N 18 
MZP "C2'" "H2'C" SING N N 19 
MZP "O2'" "H2'O" SING N N 20 
MZP "C1'" N1     SING N N 21 
MZP "C1'" "H1'C" SING N N 22 
MZP N1    C2     SING Y N 23 
MZP N1    C5     SING Y N 24 
MZP C2    N3     DOUB Y N 25 
MZP C2    HC2    SING N N 26 
MZP N3    C4     SING Y N 27 
MZP N3    HN3    SING N N 28 
MZP C4    C6     SING N N 29 
MZP C4    C5     DOUB Y N 30 
MZP C6    O6     DOUB N N 31 
MZP C6    N6     SING N N 32 
MZP C5    O5     SING N N 33 
MZP N6    HN61   SING N N 34 
MZP N6    HN62   SING N N 35 
# 
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 
MZP SMILES           ACDLabs              10.04 [O-]P([O-])(=O)OCC2OC(n1c[nH+]c(C(=O)N)c1[O-])C(O)C2O                                                                                                                                  
MZP InChI            InChI                1.02b InChI=1/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1/fC9H12N3O9P/h16h,11H,10H2/q-2 
MZP InChIKey         InChI                1.02b KTKAFSMJDTUUAN-VGQZAGCCDO                                                                                                                                                              
MZP SMILES_CANONICAL CACTVS               3.341 NC(=O)c1[nH+]cn([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[O-]                                                                                                              
MZP SMILES           CACTVS               3.341 NC(=O)c1[nH+]cn([CH]2O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]2O)c1[O-]                                                                                                                    
MZP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH+]c(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N                                                                                                            
MZP SMILES           "OpenEye OEToolkits" 1.5.0 c1[nH+]c(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)[O-])C(=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 
MZP "SYSTEMATIC NAME" ACDLabs              10.04 4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate                              
MZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-aminocarbonyl-5-oxido-imidazol-3-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate" 
# 
