data_C3F # _chem_comp.id C3F _chem_comp.name "3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 343.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C3F _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 4B2H _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 C3F O4 O4 O 0 1 N N N -0.365 18.837 -3.861 -4.166 2.627 0.865 O4 C3F 1 C3F C4 C4 C 0 1 N N N -0.125 20.052 -3.492 -3.030 2.555 0.437 C4 C3F 2 C3F N3 N3 N 0 1 N N N -0.586 21.040 -4.280 -2.305 3.666 0.171 N3 C3F 3 C3F C2 C2 C 0 1 N N N -0.477 22.392 -4.083 -1.053 3.585 -0.301 C2 C3F 4 C3F O2 O2 O 0 1 N N N -0.968 23.313 -4.848 -0.456 4.624 -0.520 O2 C3F 5 C3F N1 N1 N 0 1 N N N 0.206 22.800 -2.997 -0.422 2.439 -0.546 N1 C3F 6 C3F C4A C4A C 0 1 N N N 0.579 20.468 -2.338 -2.379 1.249 0.191 C4A C3F 7 C3F C10 C10 C 0 1 N N N 0.718 21.857 -2.146 -1.003 1.270 -0.334 C10 C3F 8 C3F N5 N5 N 0 1 N N N 1.084 19.569 -1.505 -2.986 0.113 0.420 N5 C3F 9 C3F C5A C5A C 0 1 Y N N 1.786 20.005 -0.389 -2.366 -1.052 0.187 C5A C3F 10 C3F C6 C6 C 0 1 Y N N 2.336 19.063 0.533 -3.037 -2.265 0.440 C6 C3F 11 C3F C7 C7 C 0 1 Y N N 3.115 19.443 1.671 -2.410 -3.451 0.204 C7 C3F 12 C3F C7M C7M C 0 1 N N N 3.651 18.288 2.495 -3.134 -4.744 0.477 C7M C3F 13 C3F C8 C8 C 0 1 Y N N 3.208 20.816 1.883 -1.108 -3.481 -0.287 C8 C3F 14 C3F C8M C8M C 0 1 N N N 4.005 21.214 3.103 -0.437 -4.807 -0.540 C8M C3F 15 C3F C9 C9 C 0 1 Y N N 2.666 21.805 1.016 -0.428 -2.312 -0.544 C9 C3F 16 C3F C9A C9A C 0 1 Y N N 1.935 21.382 -0.184 -1.044 -1.085 -0.312 C9A C3F 17 C3F N10 N10 N 0 1 N N N 1.413 22.303 -1.074 -0.371 0.088 -0.578 N10 C3F 18 C3F "C1'" "C1'" C 0 1 N N N 1.443 23.785 -0.895 0.999 0.064 -1.095 "C1'" C3F 19 C3F "C2'" "C2'" C 0 1 N N N 2.546 24.601 -1.494 1.985 0.049 0.075 "C2'" C3F 20 C3F "C3'" "C3'" C 0 1 N N N 2.250 26.008 -0.965 3.417 0.024 -0.465 "C3'" C3F 21 C3F "C5'" "C5'" C 0 1 N N N 4.610 26.736 -0.179 5.687 -0.013 0.418 "C5'" C3F 22 C3F "N1'" "N1'" N 0 1 N N N 3.481 26.806 -0.964 4.361 0.009 0.655 "N1'" C3F 23 C3F "O2'" "O2'" O 0 1 N N N 4.826 25.879 0.706 6.555 -0.027 1.447 "O2'" C3F 24 C3F "O1'" "O1'" O 0 1 N N N 5.652 27.713 -0.467 6.100 -0.021 -0.725 "O1'" C3F 25 C3F H3 H3 H 0 1 N N N -1.066 20.754 -5.109 -2.699 4.539 0.324 H3 C3F 26 C3F H6 H6 H 0 1 N N N 2.155 18.012 0.363 -4.048 -2.255 0.821 H6 C3F 27 C3F H7M1 H7M1 H 0 0 N N N 4.648 18.006 2.127 -3.671 -5.056 -0.419 H7M1 C3F 28 C3F H7M2 H7M2 H 0 0 N N N 3.722 18.592 3.550 -2.413 -5.512 0.754 H7M2 C3F 29 C3F H7M3 H7M3 H 0 0 N N N 2.971 17.428 2.407 -3.842 -4.598 1.292 H7M3 C3F 30 C3F H8M1 H8M1 H 0 0 N N N 5.065 21.320 2.830 -0.638 -5.126 -1.562 H8M1 C3F 31 C3F H8M2 H8M2 H 0 0 N N N 3.628 22.172 3.490 0.638 -4.703 -0.396 H8M2 C3F 32 C3F H8M3 H8M3 H 0 0 N N N 3.902 20.439 3.877 -0.826 -5.550 0.156 H8M3 C3F 33 C3F H9 H9 H 0 1 N N N 2.791 22.854 1.238 0.582 -2.347 -0.925 H9 C3F 34 C3F "H1'1" "H1'1" H 0 0 N N N 0.502 24.172 -1.313 1.143 -0.829 -1.704 "H1'1" C3F 35 C3F "H1'2" "H1'2" H 0 0 N N N 1.466 23.971 0.189 1.173 0.951 -1.705 "H1'2" C3F 36 C3F "H2'1" "H2'1" H 0 0 N N N 3.531 24.248 -1.153 1.842 0.942 0.683 "H2'1" C3F 37 C3F "H2'2" "H2'2" H 0 0 N N N 2.507 24.574 -2.593 1.812 -0.838 0.684 "H2'2" C3F 38 C3F "H3'1" "H3'1" H 0 0 N N N 1.502 26.491 -1.610 3.560 -0.869 -1.073 "H3'1" C3F 39 C3F "H3'2" "H3'2" H 0 0 N N N 1.859 25.938 0.061 3.590 0.911 -1.075 "H3'2" C3F 40 C3F "H1'" "H1'" H 0 1 N N N 3.504 27.528 -1.655 4.031 0.016 1.567 "H1'" C3F 41 C3F "H2'" "H2'" H 0 1 N N N 5.692 26.012 1.072 7.497 -0.043 1.227 "H2'" C3F 42 # 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 C3F O4 C4 DOUB N N 1 C3F C4 N3 SING N N 2 C3F C4 C4A SING N N 3 C3F N3 C2 SING N N 4 C3F C2 O2 DOUB N N 5 C3F C2 N1 SING N N 6 C3F N1 C10 DOUB N N 7 C3F C4A C10 SING N N 8 C3F C4A N5 DOUB N N 9 C3F C10 N10 SING N N 10 C3F N5 C5A SING N N 11 C3F C5A C6 SING Y N 12 C3F C5A C9A DOUB Y N 13 C3F C6 C7 DOUB Y N 14 C3F C7 C7M SING N N 15 C3F C7 C8 SING Y N 16 C3F C8 C8M SING N N 17 C3F C8 C9 DOUB Y N 18 C3F C9 C9A SING Y N 19 C3F C9A N10 SING N N 20 C3F N10 "C1'" SING N N 21 C3F "C1'" "C2'" SING N N 22 C3F "C2'" "C3'" SING N N 23 C3F "C3'" "N1'" SING N N 24 C3F "C5'" "O1'" DOUB N N 25 C3F "C5'" "O2'" SING N N 26 C3F "C5'" "N1'" SING N N 27 C3F N3 H3 SING N N 28 C3F C6 H6 SING N N 29 C3F C7M H7M1 SING N N 30 C3F C7M H7M2 SING N N 31 C3F C7M H7M3 SING N N 32 C3F C8M H8M1 SING N N 33 C3F C8M H8M2 SING N N 34 C3F C8M H8M3 SING N N 35 C3F C9 H9 SING N N 36 C3F "C1'" "H1'1" SING N N 37 C3F "C1'" "H1'2" SING N N 38 C3F "C2'" "H2'1" SING N N 39 C3F "C2'" "H2'2" SING N N 40 C3F "C3'" "H3'1" SING N N 41 C3F "C3'" "H3'2" SING N N 42 C3F "N1'" "H1'" SING N N 43 C3F "H2'" "O2'" SING N N 44 # 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 C3F SMILES ACDLabs 12.01 "O=C(O)NCCCN2C3=NC(=O)NC(=O)C3=Nc1cc(c(cc12)C)C" C3F InChI InChI 1.03 "InChI=1S/C16H17N5O4/c1-8-6-10-11(7-9(8)2)21(5-3-4-17-16(24)25)13-12(18-10)14(22)20-15(23)19-13/h6-7,17H,3-5H2,1-2H3,(H,24,25)(H,20,22,23)" C3F InChIKey InChI 1.03 SDVCPFDZIJESAH-UHFFFAOYSA-N C3F SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCNC(O)=O)c2cc1C" C3F SMILES CACTVS 3.385 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCNC(O)=O)c2cc1C" C3F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCCNC(=O)O" C3F SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCCNC(=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 C3F "SYSTEMATIC NAME" ACDLabs 12.01 "[3-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)propyl]carbamic acid" C3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C3F "Create component" 2012-07-16 EBI C3F "Initial release" 2013-05-29 RCSB C3F "Modify descriptor" 2014-09-05 RCSB #