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 2021-03-13 _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 Y 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 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" LFN InChI InChI 1.03 "InChI=1S/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)" LFN InChIKey InChI 1.03 KPDQZGKJTJRBGU-UHFFFAOYSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LFN "Create component" 2006-01-13 EBI LFN "Modify aromatic_flag" 2011-06-04 RCSB LFN "Modify descriptor" 2011-06-04 RCSB LFN "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LFN _pdbx_chem_comp_synonyms.name "7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##