data_CF4 # _chem_comp.id CF4 _chem_comp.name "[4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)butyl]carbamic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C17 H19 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 357.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CF4 _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 2VKG _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 CF4 O4 O4 O 0 1 N N N -0.266 19.172 -3.772 -0.266 19.172 -3.772 O4 CF4 1 CF4 C4 C4 C 0 1 N N N -0.101 20.334 -3.446 -0.101 20.334 -3.446 C4 CF4 2 CF4 N3 N3 N 0 1 N N N -0.580 21.307 -4.189 -0.580 21.307 -4.189 N3 CF4 3 CF4 C2 C2 C 0 1 N N N -0.390 22.567 -3.838 -0.390 22.567 -3.838 C2 CF4 4 CF4 O2 O2 O 0 1 N N N -0.823 23.467 -4.513 -0.823 23.467 -4.513 O2 CF4 5 CF4 N1 N1 N 0 1 N N N 0.260 22.907 -2.756 0.260 22.907 -2.756 N1 CF4 6 CF4 C4A C4A C 0 1 N N N 0.607 20.676 -2.266 0.607 20.676 -2.266 C4A CF4 7 CF4 C10 C10 C 0 1 N N N 0.790 22.000 -1.937 0.790 22.000 -1.937 C10 CF4 8 CF4 N5 N5 N 0 1 N N N 1.085 19.731 -1.493 1.085 19.731 -1.493 N5 CF4 9 CF4 C5A C5A C 0 1 Y N N 1.756 19.998 -0.396 1.756 19.998 -0.396 C5A CF4 10 CF4 C6 C6 C 0 1 Y N N 2.222 18.946 0.355 2.222 18.946 0.355 C6 CF4 11 CF4 C7 C7 C 0 1 Y N N 2.940 19.155 1.512 2.940 19.155 1.512 C7 CF4 12 CF4 C7M C7M C 0 1 N N N 3.461 18.019 2.332 3.461 18.019 2.332 C7M CF4 13 CF4 C8 C8 C 0 1 Y N N 3.158 20.423 1.910 3.158 20.423 1.910 C8 CF4 14 CF4 C8M C8M C 0 1 N N N 3.907 20.642 3.170 3.907 20.642 3.170 C8M CF4 15 CF4 C9 C9 C 0 1 Y N N 2.685 21.488 1.181 2.685 21.488 1.181 C9 CF4 16 CF4 C9A C9A C 0 1 Y N N 1.976 21.295 0.007 1.976 21.295 0.007 C9A CF4 17 CF4 N10 N10 N 0 1 N N N 1.512 22.360 -0.785 1.512 22.360 -0.785 N10 CF4 18 CF4 "C1'" C1* C 0 1 N N N 1.669 23.767 -0.384 1.669 23.767 -0.384 "C1'" CF4 19 CF4 "C2'" C2* C 0 1 N N N 2.867 24.587 -0.854 2.867 24.587 -0.854 "C2'" CF4 20 CF4 "C3'" C3* C 0 1 N N N 3.166 25.808 0.041 3.166 25.808 0.041 "C3'" CF4 21 CF4 "C4'" C4* C 0 1 N N N 4.644 26.064 0.393 4.644 26.064 0.393 "C4'" CF4 22 CF4 "N1'" N1* N 0 1 N N N 4.733 27.507 0.524 4.733 27.507 0.524 "N1'" CF4 23 CF4 "C5'" C5* C 0 1 N N N 4.773 28.210 1.633 4.773 28.210 1.633 "C5'" CF4 24 CF4 "O1'" O1* O 0 1 N N N 4.823 29.658 1.655 4.823 29.658 1.655 "O1'" CF4 25 CF4 "O2'" O2* O 0 1 N N N 4.793 27.703 2.713 4.793 27.703 2.713 "O2'" CF4 26 CF4 H3 H3 H 0 1 N N N -1.090 21.093 -5.022 -1.090 21.093 -5.022 H3 CF4 27 CF4 H6 H6 H 0 1 N N N 2.021 17.935 0.032 2.021 17.935 0.032 H6 CF4 28 CF4 H7M1 1H7M H 0 0 N N N 3.589 17.133 1.693 3.589 17.133 1.693 H7M1 CF4 29 CF4 H7M2 2H7M H 0 0 N N N 4.431 18.298 2.770 4.431 18.298 2.770 H7M2 CF4 30 CF4 H7M3 3H7M H 0 0 N N N 2.747 17.790 3.137 2.747 17.790 3.137 H7M3 CF4 31 CF4 H8M1 1H8M H 0 0 N N N 4.984 20.696 2.952 4.984 20.696 2.952 H8M1 CF4 32 CF4 H8M2 2H8M H 0 0 N N N 3.579 21.584 3.632 3.579 21.584 3.632 H8M2 CF4 33 CF4 H8M3 3H8M H 0 0 N N N 3.714 19.808 3.860 3.714 19.808 3.861 H8M3 CF4 34 CF4 H9 H9 H 0 1 N N N 2.870 22.493 1.530 2.869 22.493 1.530 H9 CF4 35 CF4 "H1'1" 1H1* H 0 0 N N N 0.780 24.289 -0.767 0.780 24.289 -0.767 "H1'1" CF4 36 CF4 "H1'2" 2H1* H 0 0 N N N 1.822 23.702 0.703 1.821 23.702 0.703 "H1'2" CF4 37 CF4 "H2'1" 1H2* H 0 0 N N N 3.752 23.934 -0.850 3.752 23.934 -0.850 "H2'1" CF4 38 CF4 "H2'2" 2H2* H 0 0 N N N 2.627 24.969 -1.857 2.627 24.969 -1.857 "H2'2" CF4 39 CF4 "H3'1" 1H3* H 0 0 N N N 2.802 26.698 -0.493 2.802 26.698 -0.493 "H3'1" CF4 40 CF4 "H3'2" 2H3* H 0 0 N N N 2.669 25.597 0.999 2.669 25.597 0.999 "H3'2" CF4 41 CF4 "H4'1" 1H4* H 0 0 N N N 4.924 25.560 1.330 4.924 25.560 1.330 "H4'1" CF4 42 CF4 "H4'2" 2H4* H 0 0 N N N 5.331 25.669 -0.369 5.331 25.669 -0.370 "H4'2" CF4 43 CF4 "H1'" H1* H 0 1 N N N 4.768 28.027 -0.330 4.768 28.027 -0.330 "H1'" CF4 44 CF4 HA HA H 0 1 N N N 4.864 29.960 2.555 4.864 29.960 2.555 HA CF4 45 # 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 CF4 O4 C4 DOUB N N 1 CF4 C4 N3 SING N N 2 CF4 C4 C4A SING N N 3 CF4 N3 C2 SING N N 4 CF4 C2 O2 DOUB N N 5 CF4 C2 N1 SING N N 6 CF4 N1 C10 DOUB N N 7 CF4 C4A C10 SING N N 8 CF4 C4A N5 DOUB N N 9 CF4 C10 N10 SING N N 10 CF4 N5 C5A SING N N 11 CF4 C5A C6 SING Y N 12 CF4 C5A C9A DOUB Y N 13 CF4 C6 C7 DOUB Y N 14 CF4 C7 C7M SING N N 15 CF4 C7 C8 SING Y N 16 CF4 C8 C8M SING N N 17 CF4 C8 C9 DOUB Y N 18 CF4 C9 C9A SING Y N 19 CF4 C9A N10 SING N N 20 CF4 N10 "C1'" SING N N 21 CF4 "C1'" "C2'" SING N N 22 CF4 "C2'" "C3'" SING N N 23 CF4 "C3'" "C4'" SING N N 24 CF4 "C4'" "N1'" SING N N 25 CF4 "N1'" "C5'" SING N N 26 CF4 "C5'" "O1'" SING N N 27 CF4 "C5'" "O2'" DOUB N N 28 CF4 N3 H3 SING N N 29 CF4 C6 H6 SING N N 30 CF4 C7M H7M1 SING N N 31 CF4 C7M H7M2 SING N N 32 CF4 C7M H7M3 SING N N 33 CF4 C8M H8M1 SING N N 34 CF4 C8M H8M2 SING N N 35 CF4 C8M H8M3 SING N N 36 CF4 C9 H9 SING N N 37 CF4 "C1'" "H1'1" SING N N 38 CF4 "C1'" "H1'2" SING N N 39 CF4 "C2'" "H2'1" SING N N 40 CF4 "C2'" "H2'2" SING N N 41 CF4 "C3'" "H3'1" SING N N 42 CF4 "C3'" "H3'2" SING N N 43 CF4 "C4'" "H4'1" SING N N 44 CF4 "C4'" "H4'2" SING N N 45 CF4 "N1'" "H1'" SING N N 46 CF4 "O1'" HA SING N N 47 # 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 CF4 SMILES ACDLabs 10.04 "O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CCCCNC(=O)O)C)C" CF4 SMILES_CANONICAL CACTVS 3.341 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCCNC(O)=O)c2cc1C" CF4 SMILES CACTVS 3.341 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCCNC(O)=O)c2cc1C" CF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCCCNC(=O)O" CF4 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCCCNC(=O)O" CF4 InChI InChI 1.03 "InChI=1S/C17H19N5O4/c1-9-7-11-12(8-10(9)2)22(6-4-3-5-18-17(25)26)14-13(19-11)15(23)21-16(24)20-14/h7-8,18H,3-6H2,1-2H3,(H,25,26)(H,21,23,24)" CF4 InChIKey InChI 1.03 PXQGNCDJBRBLMJ-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 CF4 "SYSTEMATIC NAME" ACDLabs 10.04 "[4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)butyl]carbamic acid" CF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)butylcarbamic 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 CF4 "Create component" 2007-12-19 EBI CF4 "Modify aromatic_flag" 2011-06-04 RCSB CF4 "Modify descriptor" 2011-06-04 RCSB #