data_FAI
# 
_chem_comp.id                                    FAI 
_chem_comp.name                                  "5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N4 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-12 
_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                        366.221 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     FAI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2R7N 
_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 
FAI OP2    OP2    O 0 1 N N N 20.343 0.877 25.699 5.205  1.996  1.479  OP2    FAI 1  
FAI P      P      P 0 1 N N N 21.427 1.965 26.221 4.900  1.064  0.202  P      FAI 2  
FAI OP1    OP1    O 0 1 N N N 22.696 1.794 25.246 4.813  1.903  -1.013 OP1    FAI 3  
FAI OP3    OP3    O 0 1 N Y N 21.828 1.742 27.634 6.085  -0.012 0.028  OP3    FAI 4  
FAI O3     O3     O 0 1 N N N 20.802 3.406 25.975 3.503  0.293  0.423  O3     FAI 5  
FAI C4     C4     C 0 1 N N N 21.617 4.545 26.267 2.903  -0.532 -0.578 C4     FAI 6  
FAI C      C      C 0 1 N N R 20.768 5.670 26.872 1.591  -1.109 -0.043 C      FAI 7  
FAI O      O      O 0 1 N N N 19.507 5.541 26.219 0.600  -0.067 0.087  O      FAI 8  
FAI C3     C3     C 0 1 N N S 20.506 5.496 28.382 0.987  -2.103 -1.060 C3     FAI 9  
FAI "O3'"  "O3'"  O 0 1 N N N 21.050 6.636 29.061 1.306  -3.448 -0.696 "O3'"  FAI 10 
FAI C2     C2     C 0 1 N N R 18.981 5.484 28.522 -0.536 -1.862 -0.961 C2     FAI 11 
FAI "O2'"  "O2'"  O 0 1 N N N 18.558 6.492 29.452 -1.204 -3.050 -0.533 "O2'"  FAI 12 
FAI C1     C1     C 0 1 N N R 18.475 5.881 27.140 -0.672 -0.751 0.104  C1     FAI 13 
FAI N      N      N 0 1 Y N N 17.405 4.970 26.707 -1.752 0.171  -0.256 N      FAI 14 
FAI C5     C5     C 0 1 Y N N 17.612 3.735 26.235 -1.630 1.293  -1.020 C5     FAI 15 
FAI N1     N1     N 0 1 Y N N 16.441 3.181 25.915 -2.790 1.868  -1.134 N1     FAI 16 
FAI C3A    C3A    C 0 1 Y N N 15.492 4.068 26.186 -3.717 1.145  -0.450 C3A    FAI 17 
FAI C6     C6     C 0 1 N N N 14.019 3.774 25.952 -5.146 1.454  -0.329 C6     FAI 18 
FAI O5     O5     O 0 1 N N N 13.716 2.722 25.386 -5.874 0.722  0.316  O5     FAI 19 
FAI N2     N2     N 0 1 N N N 13.141 4.687 26.393 -5.652 2.548  -0.931 N2     FAI 20 
FAI C7A    C7A    C 0 1 Y N N 16.093 5.205 26.690 -3.061 0.058  0.107  C7A    FAI 21 
FAI N3     N3     N 0 1 N N N 15.494 6.343 27.062 -3.623 -0.940 0.887  N3     FAI 22 
FAI C8     C8     C 0 1 N N N 15.706 7.497 26.385 -3.206 -1.118 2.156  C8     FAI 23 
FAI O6     O6     O 0 1 N N N 16.440 7.675 25.394 -2.408 -0.348 2.646  O6     FAI 24 
FAI HOP2   HOP2   H 0 0 N N N 20.131 1.052 24.790 6.033  2.491  1.414  HOP2   FAI 25 
FAI HOP3   HOP3   H 0 0 N N N 22.775 1.694 27.691 6.199  -0.598 0.788  HOP3   FAI 26 
FAI H41    1H4    H 0 1 N N N 22.398 4.255 26.986 2.702  0.064  -1.468 H41    FAI 27 
FAI H42    2H4    H 0 1 N N N 22.074 4.905 25.334 3.582  -1.347 -0.832 H42    FAI 28 
FAI H      H      H 0 1 N N N 21.283 6.633 26.742 1.756  -1.601 0.916  H      FAI 29 
FAI H3     H3     H 0 1 N N N 20.958 4.585 28.801 1.344  -1.884 -2.066 H3     FAI 30 
FAI "HO3'" "HO3'" H 0 0 N Y N 21.170 6.430 29.981 0.951  -4.114 -1.300 "HO3'" FAI 31 
FAI H2     H2     H 0 1 N N N 18.610 4.510 28.873 -0.933 -1.526 -1.919 H2     FAI 32 
FAI "HO2'" "HO2'" H 0 0 N N N 18.465 6.107 30.316 -1.101 -3.799 -1.136 "HO2'" FAI 33 
FAI H1     H1     H 0 1 N N N 18.165 6.936 27.172 -0.856 -1.187 1.086  H1     FAI 34 
FAI H5     H5     H 0 1 N N N 18.576 3.261 26.130 -0.712 1.650  -1.462 H5     FAI 35 
FAI HN21   1HN2   H 0 0 N N N 12.212 4.380 26.185 -5.071 3.131  -1.445 HN21   FAI 36 
FAI HN22   2HN2   H 0 0 N N N 13.378 5.541 26.857 -6.596 2.753  -0.851 HN22   FAI 37 
FAI HN3    HN3    H 0 1 N N N 14.881 6.341 27.852 -4.317 -1.510 0.519  HN3    FAI 38 
FAI H8     H8     H 0 1 N N N 15.176 8.366 26.747 -3.583 -1.947 2.736  H8     FAI 39 
# 
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 
FAI OP1   P      DOUB N N 1  
FAI O5    C6     DOUB N N 2  
FAI O6    C8     DOUB N N 3  
FAI OP2   P      SING N N 4  
FAI N1    C3A    SING N N 5  
FAI N1    C5     DOUB N N 6  
FAI C6    C3A    SING N N 7  
FAI C6    N2     SING N N 8  
FAI O3    P      SING N N 9  
FAI O3    C4     SING N N 10 
FAI C3A   C7A    DOUB N N 11 
FAI O     C      SING N N 12 
FAI O     C1     SING N N 13 
FAI P     OP3    SING N N 14 
FAI C5    N      SING N N 15 
FAI C4    C      SING N N 16 
FAI C8    N3     SING N N 17 
FAI C7A   N      SING N N 18 
FAI C7A   N3     SING N N 19 
FAI N     C1     SING N N 20 
FAI C     C3     SING N N 21 
FAI C1    C2     SING N N 22 
FAI C3    C2     SING N N 23 
FAI C3    "O3'"  SING N N 24 
FAI C2    "O2'"  SING Y N 25 
FAI OP2   HOP2   SING N N 26 
FAI OP3   HOP3   SING Y N 27 
FAI C4    H41    SING Y N 28 
FAI C4    H42    SING Y N 29 
FAI C     H      SING N N 30 
FAI C3    H3     SING N N 31 
FAI "O3'" "HO3'" SING N N 32 
FAI C2    H2     SING N N 33 
FAI "O2'" "HO2'" SING N N 34 
FAI C1    H1     SING Y N 35 
FAI C5    H5     SING N N 36 
FAI N2    HN21   SING N N 37 
FAI N2    HN22   SING N N 38 
FAI N3    HN3    SING N N 39 
FAI C8    H8     SING N N 40 
# 
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 
FAI SMILES           ACDLabs              10.04 "O=CNc1c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N"                                                                                                                                            
FAI InChI            InChI                1.02b "InChI=1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/f/h13,19-20H,11H2" 
FAI InChIKey         InChI                1.02b ABCOOORLYAOBOZ-XNTMYSEMDI                                                                                                                                                                
FAI SMILES_CANONICAL CACTVS               3.341 "NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=O"                                                                                                                        
FAI SMILES           CACTVS               3.341 "NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NC=O"                                                                                                                              
FAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N"                                                                                                                      
FAI SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=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 
FAI "SYSTEMATIC NAME" ACDLabs              10.04 "5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide"                                  
FAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-aminocarbonyl-5-formamido-imidazol-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
