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                    2008-10-14 
_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 N N 12 
CF4 C5A   C9A    DOUB Y N 13 
CF4 C6    C7     DOUB Y N 14 
CF4 C7    C7M    SING Y N 15 
CF4 C7    C8     SING N N 16 
CF4 C8    C8M    SING N N 17 
CF4 C8    C9     DOUB Y N 18 
CF4 C9    C9A    SING N 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 Y 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 Y 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 InChI            InChI                1.02b InChI=1/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)/f/h21,25H 
CF4 InChIKey         InChI                1.02b PXQGNCDJBRBLMJ-ULDHRCHECW                                                                                                                             
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                                                                                                       
# 
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"                  
# 
