data_LFN
# 
_chem_comp.id                                    LFN 
_chem_comp.name                                  LUMIFLAVIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-13 
_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                        256.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LFN 
_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        2CCC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LFN N1     N1   N 0 1 Y N N 0.249  22.404 -2.679 -2.441 1.286  0.000  N1     LFN 1  
LFN C2     C2   C 0 1 Y N N -0.462 22.087 -3.780 -3.586 0.608  0.000  C2     LFN 2  
LFN C10    C10  C 0 1 Y N N 0.763  21.399 -1.881 -1.272 0.669  0.005  C10    LFN 3  
LFN O2     O2   O 0 1 N N N -0.927 23.019 -4.484 -4.626 1.242  0.000  O2     LFN 4  
LFN N3     N3   N 0 1 Y N N -0.675 20.796 -4.156 -3.666 -0.731 -0.001 N3     LFN 5  
LFN C4     C4   C 0 1 Y N N -0.250 19.740 -3.468 -2.553 -1.501 -0.001 C4     LFN 6  
LFN O4     O4   O 0 1 N N N -0.481 18.565 -3.851 -2.623 -2.715 -0.001 O4     LFN 7  
LFN C4A    C4A  C 0 1 Y N N 0.546  19.981 -2.249 -1.249 -0.803 0.000  C4A    LFN 8  
LFN N5     N5   N 0 1 Y N N 1.034  18.965 -1.480 -0.111 -1.450 0.000  N5     LFN 9  
LFN C5A    C5A  C 0 1 Y N N 1.761  19.272 -0.381 1.053  -0.786 0.000  C5A    LFN 10 
LFN C6     C6   C 0 1 Y N N 2.294  18.281 0.431  2.267  -1.501 0.000  C6     LFN 11 
LFN C9A    C9A  C 0 1 Y N N 1.983  20.708 -0.029 1.084  0.627  0.000  C9A    LFN 12 
LFN C7     C7   C 0 1 Y N N 3.032  18.620 1.566  3.451  -0.829 0.000  C7     LFN 13 
LFN C7M    C7M  C 0 1 N N N 3.618  17.516 2.443  4.746  -1.600 0.000  C7M    LFN 14 
LFN C8     C8   C 0 1 Y N N 3.265  20.034 1.910  3.480  0.562  0.000  C8     LFN 15 
LFN C8M    C8M  C 0 1 N N N 4.058  20.388 3.160  4.804  1.282  0.000  C8M    LFN 16 
LFN C9     C9   C 0 1 Y N N 2.723  21.053 1.125  2.309  1.288  0.000  C9     LFN 17 
LFN N10    N10  N 0 1 Y N N 1.473  21.675 -0.804 -0.091 1.349  -0.001 N10    LFN 18 
LFN "C1'"  C1*  C 0 1 N N N 1.699  23.098 -0.451 -0.069 2.814  -0.001 "C1'"  LFN 19 
LFN H3     H3   H 0 1 N N N -1.193 20.628 -5.019 -4.538 -1.155 -0.001 H3     LFN 20 
LFN H6     H6   H 0 1 N N N 2.134  17.219 0.178  2.259  -2.581 0.001  H6     LFN 21 
LFN H7M1   1H7M H 0 0 N N N 4.208  17.787 3.350  5.058  -1.786 1.028  H7M1   LFN 22 
LFN H7M2   2H7M H 0 0 N N N 4.239  16.846 1.803  4.603  -2.551 -0.513 H7M2   LFN 23 
LFN H7M3   3H7M H 0 0 N N N 2.794  16.830 2.747  5.514  -1.022 -0.513 H7M3   LFN 24 
LFN H8M1   1H8M H 0 0 N N N 4.234  21.458 3.420  5.123  1.455  1.027  H8M1   LFN 25 
LFN H8M2   2H8M H 0 0 N N N 5.043  19.868 3.113  5.548  0.674  -0.514 H8M2   LFN 26 
LFN H8M3   3H8M H 0 0 N N N 3.583  19.885 4.034  4.698  2.238  -0.514 H8M3   LFN 27 
LFN H9     H9   H 0 1 N N N 2.870  22.111 1.401  2.342  2.367  -0.001 H9     LFN 28 
LFN "H1'1" 1H1* H 0 0 N N N 2.299  23.331 0.459  -0.064 3.177  -1.029 "H1'1" LFN 29 
LFN "H1'2" 2H1* H 0 0 N N N 0.713  23.614 -0.377 -0.954 3.190  0.512  "H1'2" LFN 30 
LFN "H1'3" 3H1* H 0 0 N N N 2.150  23.621 -1.326 0.826  3.164  0.513  "H1'3" LFN 31 
# 
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 
LFN N1    C2     SING Y N 1  
LFN N1    C10    DOUB Y N 2  
LFN C2    O2     DOUB N N 3  
LFN C2    N3     SING Y N 4  
LFN C10   C4A    SING N N 5  
LFN C10   N10    SING Y N 6  
LFN N3    C4     SING Y N 7  
LFN N3    H3     SING N N 8  
LFN C4    O4     DOUB N N 9  
LFN C4    C4A    SING Y N 10 
LFN C4A   N5     DOUB Y N 11 
LFN N5    C5A    SING Y N 12 
LFN C5A   C6     DOUB Y N 13 
LFN C5A   C9A    SING Y N 14 
LFN C6    C7     SING Y N 15 
LFN C6    H6     SING N N 16 
LFN C9A   C9     DOUB Y N 17 
LFN C9A   N10    SING Y N 18 
LFN C7    C7M    SING N N 19 
LFN C7    C8     DOUB Y N 20 
LFN C7M   H7M1   SING N N 21 
LFN C7M   H7M2   SING N N 22 
LFN C7M   H7M3   SING N N 23 
LFN C8    C8M    SING N N 24 
LFN C8    C9     SING Y N 25 
LFN C8M   H8M1   SING N N 26 
LFN C8M   H8M2   SING N N 27 
LFN C8M   H8M3   SING N N 28 
LFN C9    H9     SING N N 29 
LFN N10   "C1'"  SING N N 30 
LFN "C1'" "H1'1" SING N N 31 
LFN "C1'" "H1'2" SING N N 32 
LFN "C1'" "H1'3" SING N N 33 
# 
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 
LFN SMILES           ACDLabs              10.04 O=C2N=C1N(c3cc(c(cc3N=C1C(=O)N2)C)C)C                                                                      
LFN InChI            InChI                1.02b InChI=1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)/f/h16H 
LFN InChIKey         InChI                1.02b KPDQZGKJTJRBGU-WYUMXYHSCD                                                                                  
LFN SMILES_CANONICAL CACTVS               3.341 CN1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13                                                                      
LFN SMILES           CACTVS               3.341 CN1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13                                                                      
LFN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C                                                                      
LFN SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C                                                                      
# 
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 
LFN "SYSTEMATIC NAME" ACDLabs              10.04 7,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione 
LFN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7,8,10-trimethylbenzo[g]pteridine-2,4-dione         
# 
