data_F42
# 
_chem_comp.id                                    F42 
_chem_comp.name                                  "COENZYME F420" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H36 N5 O18 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-06-20 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        773.593 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F42 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1JAY 
_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 
F42 N1     N1   N 0 1 Y N N 25.789 31.312 17.097 6.489   -2.518 -1.245 N1     F42 1  
F42 C2     C2   C 0 1 Y N N 25.885 30.065 17.545 6.767   -3.296 -2.285 C2     F42 2  
F42 O2     O2   O 0 1 N N N 27.005 29.537 17.595 5.850   -3.914 -2.799 O2     F42 3  
F42 N3     N3   N 0 1 Y N N 24.746 29.379 17.937 7.994   -3.445 -2.805 N3     F42 4  
F42 C4     C4   C 0 1 Y N N 23.483 30.001 17.887 9.058   -2.790 -2.285 C4     F42 5  
F42 O4     O4   O 0 1 N N N 22.501 29.361 18.255 10.174  -2.921 -2.753 O4     F42 6  
F42 C4A    C4A  C 0 1 Y N N 23.386 31.347 17.400 8.809   -1.913 -1.131 C4A    F42 7  
F42 C5     C5   C 0 1 Y N N 22.138 31.933 17.060 9.817   -1.195 -0.518 C5     F42 8  
F42 C5A    C5A  C 0 1 Y N N 22.042 33.201 16.404 9.494   -0.375 0.586  C5A    F42 9  
F42 C6     C6   C 0 1 Y N N 20.788 33.807 16.111 10.501  0.368  1.229  C6     F42 10 
F42 C7     C7   C 0 1 Y N N 20.690 34.933 15.231 10.189  1.158  2.292  C7     F42 11 
F42 C8     C8   C 0 1 Y N N 21.933 35.524 14.770 8.873   1.239  2.752  C8     F42 12 
F42 O8M    O8M  O 0 1 N N N 21.995 36.658 14.027 8.578   2.032  3.813  O8M    F42 13 
F42 C9     C9   C 0 1 Y N N 23.190 35.015 15.142 7.866   0.517  2.135  C9     F42 14 
F42 C9A    C9A  C 0 1 Y N N 23.280 33.846 15.966 8.163   -0.296 1.048  C9A    F42 15 
F42 N10    N10  N 0 1 Y N N 24.503 33.230 16.323 7.158   -1.014 0.434  N10    F42 16 
F42 C10    C10  C 0 1 Y N N 24.589 31.979 16.970 7.435   -1.820 -0.629 C10    F42 17 
F42 "C1'"  C1*  C 0 1 N N N 25.793 33.914 16.069 5.784   -0.915 0.933  "C1'"  F42 18 
F42 "C2'"  C2*  C 0 1 N N S 26.295 34.738 17.281 5.061   0.225  0.214  "C2'"  F42 19 
F42 "O2'"  O2*  O 0 1 N N N 25.270 35.624 17.760 5.747   1.455  0.459  "O2'"  F42 20 
F42 "C3'"  C3*  C 0 1 N N S 27.654 35.451 16.982 3.626   0.329  0.735  "C3'"  F42 21 
F42 "O3'"  O3*  O 0 1 N N N 27.566 36.188 15.746 2.940   -0.900 0.489  "O3'"  F42 22 
F42 "C4'"  C4*  C 0 1 N N R 28.860 34.441 16.845 2.903   1.470  0.015  "C4'"  F42 23 
F42 "O4'"  O4*  O 0 1 N N N 28.787 33.463 17.898 3.590   2.699  0.261  "O4'"  F42 24 
F42 "C5'"  C5*  C 0 1 N N N 30.249 35.141 16.870 1.469   1.574  0.537  "C5'"  F42 25 
F42 "O5'"  O5*  O 0 1 N N N 30.406 35.686 18.170 0.759   2.560  -0.216 "O5'"  F42 26 
F42 P      P    P 0 1 N N R 31.530 36.632 18.665 -0.735  2.616  0.383  P      F42 27 
F42 O1P    O1P  O 0 1 N N N 32.563 35.796 19.288 -0.684  3.146  1.903  O1P    F42 28 
F42 O2P    O2P  O 0 1 N N N 31.865 37.567 17.592 -1.329  1.261  0.353  O2P    F42 29 
F42 O3P    O3P  O 0 1 N N N 30.748 37.409 19.814 -1.632  3.616  -0.504 O3P    F42 30 
F42 C1I    C1I  C 0 1 N N S 31.253 38.473 20.653 -2.966  3.532  0.001  C1I    F42 31 
F42 C2I    C2I  C 0 1 N N N 32.403 37.942 21.510 -3.414  4.912  0.488  C2I    F42 32 
F42 C3I    C3I  C 0 1 N N N 31.714 39.682 19.842 -3.889  3.062  -1.093 C3I    F42 33 
F42 O3I    O3I  O 0 1 N N N 32.555 39.556 18.953 -3.466  2.908  -2.220 O3I    F42 34 
F42 N1H    N1H  N 0 1 N N N 31.356 40.868 20.326 -5.185  2.811  -0.821 N1H    F42 35 
F42 C1H    C1H  C 0 1 N N S 31.374 42.073 19.505 -6.082  2.354  -1.884 C1H    F42 36 
F42 C2H    C2H  C 0 1 N N N 32.805 42.525 19.229 -6.620  3.545  -2.635 C2H    F42 37 
F42 O2U    O2U  O 0 1 N N N 33.063 42.998 18.102 -7.468  3.365  -3.660 O2U    F42 38 
F42 O2T    O2T  O 0 1 N N N 33.648 42.400 20.142 -6.288  4.661  -2.314 O2T    F42 39 
F42 C3H    C3H  C 0 1 N N N 30.605 43.195 20.208 -7.244  1.571  -1.270 C3H    F42 40 
F42 C4H    C4H  C 0 1 N N N 29.173 42.828 20.557 -6.710  0.296  -0.615 C4H    F42 41 
F42 C5H    C5H  C 0 1 N N N 28.437 43.941 21.277 -7.854  -0.476 -0.009 C5H    F42 42 
F42 O5H    O5H  O 0 1 N N N 27.209 44.006 21.235 -8.986  -0.047 -0.094 O5H    F42 43 
F42 N1G    N1G  N 0 1 N N N 29.176 44.746 22.033 -7.621  -1.641 0.626  N1G    F42 44 
F42 C1G    C1G  C 0 1 N N S 28.621 45.952 22.639 -8.733  -2.391 1.214  C1G    F42 45 
F42 C2G    C2G  C 0 1 N N N 27.732 46.712 21.661 -9.020  -1.862 2.596  C2G    F42 46 
F42 O2V    O2V  O 0 1 N N N 27.999 46.597 20.446 -10.006 -2.401 3.330  O2V    F42 47 
F42 O2W    O2W  O 0 1 N N N 27.090 47.678 22.123 -8.363  -0.952 3.043  O2W    F42 48 
F42 C3G    C3G  C 0 1 N N N 29.748 46.867 23.120 -8.360  -3.872 1.303  C3G    F42 49 
F42 C4G    C4G  C 0 1 N N N 30.598 46.279 24.231 -8.191  -4.440 -0.108 C4G    F42 50 
F42 C5G    C5G  C 0 1 N N N 31.714 47.211 24.659 -7.823  -5.899 -0.021 C5G    F42 51 
F42 O6G    O6G  O 0 1 N N N 31.416 48.372 25.011 -7.623  -6.609 -1.142 O6G    F42 52 
F42 O7G    O7G  O 0 1 N N N 32.887 46.782 24.644 -7.709  -6.430 1.059  O7G    F42 53 
F42 HN3    HN3  H 0 1 N N N 24.837 28.416 18.262 8.121   -4.032 -3.567 HN3    F42 54 
F42 H5     H5   H 0 1 N N N 21.214 31.386 17.313 10.834  -1.259 -0.876 H5     F42 55 
F42 H6     H6   H 0 1 N N N 19.875 33.396 16.574 11.521  0.311  0.880  H6     F42 56 
F42 HC7    HC7  H 0 1 N N N 19.706 35.325 14.923 10.964  1.727  2.784  HC7    F42 57 
F42 HM81   1HM8 H 0 0 N N N 22.808 37.044 13.725 8.675   1.486  4.605  HM81   F42 58 
F42 H9     H9   H 0 1 N N N 24.099 35.529 14.789 6.851   0.586  2.498  H9     F42 59 
F42 "H1'1" 1H1* H 0 0 N N N 26.569 33.186 15.734 5.800   -0.716 2.005  "H1'1" F42 60 
F42 "H1'2" 2H1* H 0 0 N N N 25.732 34.549 15.154 5.260   -1.852 0.746  "H1'2" F42 61 
F42 "H2'"  H2*  H 0 1 N N N 26.514 34.032 18.116 5.045   0.026  -0.858 "H2'"  F42 62 
F42 "HO2'" *HO2 H 0 0 N N N 25.577 36.129 18.503 5.739   1.593  1.416  "HO2'" F42 63 
F42 "H3'"  H3*  H 0 1 N N N 27.845 36.124 17.849 3.642   0.528  1.807  "H3'"  F42 64 
F42 "HO3'" *HO3 H 0 0 N N N 28.391 36.621 15.564 2.948   -1.038 -0.468 "HO3'" F42 65 
F42 "H4'"  H4*  H 0 1 N N N 28.766 33.951 15.847 2.887   1.271  -1.056 "H4'"  F42 66 
F42 "HO4'" *HO4 H 0 0 N N N 29.512 32.855 17.815 3.581   2.837  1.218  "HO4'" F42 67 
F42 "H5'1" 1H5* H 0 0 N N N 31.086 34.468 16.570 1.484   1.860  1.588  "H5'1" F42 68 
F42 "H5'2" 2H5* H 0 0 N N N 30.377 35.894 16.058 0.973   0.609  0.430  "H5'2" F42 69 
F42 HOP2   2HOP H 0 0 N N N 32.553 38.146 17.895 ?       ?      ?      HOP2   F42 70 
F42 H1I1   1H1I H 0 0 N N N 30.417 38.818 21.306 -2.997  2.826  0.831  H1I1   F42 71 
F42 H2I1   1H2I H 0 0 N N N 32.792 38.762 22.156 -3.383  5.618  -0.342 H2I1   F42 72 
F42 H2I2   2H2I H 0 0 N N N 32.109 37.042 22.100 -4.431  4.848  0.873  H2I2   F42 73 
F42 H2I3   3H2I H 0 0 N N N 33.205 37.472 20.894 -2.746  5.252  1.279  H2I3   F42 74 
F42 HNH1   1HNH H 0 0 N N N 31.073 40.853 21.306 -5.523  2.934  0.080  HNH1   F42 75 
F42 H1H1   1H1H H 0 0 N N N 30.884 41.838 18.531 -5.533  1.709  -2.571 H1H1   F42 76 
F42 HXU    HXU  H 0 1 N N N 33.953 43.279 17.930 -7.813  4.129  -4.141 HXU    F42 77 
F42 H3H1   1H3H H 0 0 N N N 31.154 43.540 21.114 -7.739  2.186  -0.518 H3H1   F42 78 
F42 H3H2   2H3H H 0 0 N N N 30.635 44.131 19.603 -7.957  1.307  -2.051 H3H2   F42 79 
F42 H4H1   1H4H H 0 0 N N N 28.612 42.501 19.649 -6.215  -0.319 -1.366 H4H1   F42 80 
F42 H4H2   2H4H H 0 0 N N N 29.136 41.880 21.144 -5.997  0.560  0.166  H4H2   F42 81 
F42 HNG1   1HNG H 0 0 N N N 30.144 44.445 22.145 -6.716  -1.984 0.693  HNG1   F42 82 
F42 H1G1   1H1G H 0 0 N N N 27.996 45.635 23.506 -9.619  -2.276 0.590  H1G1   F42 83 
F42 HXV    HXV  H 0 1 N N N 27.445 47.070 19.836 -10.191 -2.062 4.216  HXV    F42 84 
F42 H3G1   1H3G H 0 0 N N N 30.389 47.179 22.262 -7.425  -3.979 1.853  H3G1   F42 85 
F42 H3G2   2H3G H 0 0 N N N 29.341 47.859 23.424 -9.151  -4.415 1.821  H3G2   F42 86 
F42 H4G1   1H4G H 0 0 N N N 29.969 45.977 25.101 -9.126  -4.333 -0.657 H4G1   F42 87 
F42 H4G2   2H4G H 0 0 N N N 30.997 45.278 23.944 -7.400  -3.896 -0.626 H4G2   F42 88 
F42 HXT    HXT  H 0 1 N N N 32.115 48.956 25.279 -7.387  -7.545 -1.087 HXT    F42 89 
# 
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 
F42 N1    C2     SING Y N 1  
F42 N1    C10    DOUB Y N 2  
F42 C2    O2     DOUB N N 3  
F42 C2    N3     SING Y N 4  
F42 N3    C4     SING Y N 5  
F42 N3    HN3    SING N N 6  
F42 C4    O4     DOUB N N 7  
F42 C4    C4A    SING Y N 8  
F42 C4A   C5     DOUB Y N 9  
F42 C4A   C10    SING N N 10 
F42 C5    C5A    SING Y N 11 
F42 C5    H5     SING N N 12 
F42 C5A   C6     DOUB Y N 13 
F42 C5A   C9A    SING Y N 14 
F42 C6    C7     SING Y N 15 
F42 C6    H6     SING N N 16 
F42 C7    C8     DOUB Y N 17 
F42 C7    HC7    SING N N 18 
F42 C8    O8M    SING N N 19 
F42 C8    C9     SING Y N 20 
F42 O8M   HM81   SING N N 21 
F42 C9    C9A    DOUB Y N 22 
F42 C9    H9     SING N N 23 
F42 C9A   N10    SING Y N 24 
F42 N10   C10    SING Y N 25 
F42 N10   "C1'"  SING N N 26 
F42 "C1'" "C2'"  SING N N 27 
F42 "C1'" "H1'1" SING N N 28 
F42 "C1'" "H1'2" SING N N 29 
F42 "C2'" "O2'"  SING N N 30 
F42 "C2'" "C3'"  SING N N 31 
F42 "C2'" "H2'"  SING N N 32 
F42 "O2'" "HO2'" SING N N 33 
F42 "C3'" "O3'"  SING N N 34 
F42 "C3'" "C4'"  SING N N 35 
F42 "C3'" "H3'"  SING N N 36 
F42 "O3'" "HO3'" SING N N 37 
F42 "C4'" "O4'"  SING N N 38 
F42 "C4'" "C5'"  SING N N 39 
F42 "C4'" "H4'"  SING N N 40 
F42 "O4'" "HO4'" SING N N 41 
F42 "C5'" "O5'"  SING N N 42 
F42 "C5'" "H5'1" SING N N 43 
F42 "C5'" "H5'2" SING N N 44 
F42 "O5'" P      SING N N 45 
F42 P     O1P    DOUB N N 46 
F42 P     O2P    SING N N 47 
F42 P     O3P    SING N N 48 
F42 O2P   HOP2   SING N N 49 
F42 O3P   C1I    SING N N 50 
F42 C1I   C2I    SING N N 51 
F42 C1I   C3I    SING N N 52 
F42 C1I   H1I1   SING N N 53 
F42 C2I   H2I1   SING N N 54 
F42 C2I   H2I2   SING N N 55 
F42 C2I   H2I3   SING N N 56 
F42 C3I   O3I    DOUB N N 57 
F42 C3I   N1H    SING N N 58 
F42 N1H   C1H    SING N N 59 
F42 N1H   HNH1   SING N N 60 
F42 C1H   C2H    SING N N 61 
F42 C1H   C3H    SING N N 62 
F42 C1H   H1H1   SING N N 63 
F42 C2H   O2U    SING N N 64 
F42 C2H   O2T    DOUB N N 65 
F42 O2U   HXU    SING N N 66 
F42 C3H   C4H    SING N N 67 
F42 C3H   H3H1   SING N N 68 
F42 C3H   H3H2   SING N N 69 
F42 C4H   C5H    SING N N 70 
F42 C4H   H4H1   SING N N 71 
F42 C4H   H4H2   SING N N 72 
F42 C5H   O5H    DOUB N N 73 
F42 C5H   N1G    SING N N 74 
F42 N1G   C1G    SING N N 75 
F42 N1G   HNG1   SING N N 76 
F42 C1G   C2G    SING N N 77 
F42 C1G   C3G    SING N N 78 
F42 C1G   H1G1   SING N N 79 
F42 C2G   O2V    SING N N 80 
F42 C2G   O2W    DOUB N N 81 
F42 O2V   HXV    SING N N 82 
F42 C3G   C4G    SING N N 83 
F42 C3G   H3G1   SING N N 84 
F42 C3G   H3G2   SING N N 85 
F42 C4G   C5G    SING N N 86 
F42 C4G   H4G1   SING N N 87 
F42 C4G   H4G2   SING N N 88 
F42 C5G   O6G    SING N N 89 
F42 C5G   O7G    DOUB N N 90 
F42 O6G   HXT    SING N N 91 
# 
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 
F42 SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O 
F42 InChI            InChI                1.02b 
;InChI=1/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1/f/h30-31,33,39,44,46,49H
;
F42 InChIKey         InChI                1.02b GEHSZWRGPHDXJO-AWZIBSEDDT 
F42 SMILES_CANONICAL CACTVS               3.341 C[C@H](O[P@@](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O 
F42 SMILES           CACTVS               3.341 C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O 
F42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O 
F42 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)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 
F42 "SYSTEMATIC NAME" ACDLabs              10.04 
"(3S,8S,11S,13R,16R,17S,18S)-13,16,17,18-tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide (non-preferred name)" 
F42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2S)-2-[[(4S)-5-hydroxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(8-hydroxy-2,4-dioxo-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]-5-oxo-pentanoyl]amino]pentanedioic acid"                                      
# 
