data_2FQ
# 
_chem_comp.id                                    2FQ 
_chem_comp.name                                  "6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-10 
_chem_comp.pdbx_modified_date                    2013-12-13 
_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                        190.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2FQ 
_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        4N5D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
2FQ O   O   O 0 1 N N N -28.591 -28.511 4.620 2.898  1.329  0.003  O   2FQ 1  
2FQ C6  C6  C 0 1 N N N -27.613 -28.217 3.944 1.928  0.592  -0.002 C6  2FQ 2  
2FQ C5  C5  C 0 1 N N N -27.734 -27.942 2.477 2.125  -0.858 -0.001 C5  2FQ 3  
2FQ N3  N3  N 0 1 N N N -28.968 -28.052 1.936 3.416  -1.394 -0.000 N3  2FQ 4  
2FQ C4  C4  C 0 1 N N N -26.636 -27.606 1.750 1.040  -1.681 0.000  C4  2FQ 5  
2FQ N1  N1  N 0 1 N N N -26.360 -28.123 4.517 0.692  1.123  -0.001 N1  2FQ 6  
2FQ C8  C8  C 0 1 N N N -26.257 -28.408 5.948 0.535  2.580  0.003  C8  2FQ 7  
2FQ C7  C7  C 0 1 Y N N -25.232 -27.784 3.801 -0.424 0.326  -0.006 C7  2FQ 8  
2FQ C3  C3  C 0 1 Y N N -25.361 -27.521 2.410 -0.291 -1.078 0.000  C3  2FQ 9  
2FQ C2  C2  C 0 1 Y N N -24.174 -27.177 1.759 -1.451 -1.861 0.002  C2  2FQ 10 
2FQ N   N   N 0 1 Y N N -22.988 -27.092 2.351 -2.623 -1.248 0.002  N   2FQ 11 
2FQ N2  N2  N 0 1 Y N N -24.039 -27.702 4.400 -1.646 0.849  -0.006 N2  2FQ 12 
2FQ C1  C1  C 0 1 Y N N -22.967 -27.368 3.670 -2.707 0.070  0.001  C1  2FQ 13 
2FQ C   C   C 0 1 N N N -21.653 -27.310 4.360 -4.072 0.708  0.002  C   2FQ 14 
2FQ H1  H1  H 0 1 N N N -29.623 -28.307 2.647 4.186  -0.804 -0.001 H1  2FQ 15 
2FQ H2  H2  H 0 1 N N N -29.236 -27.176 1.536 3.542  -2.356 0.000  H2  2FQ 16 
2FQ H3  H3  H 0 1 N N N -26.720 -27.406 0.692 1.160  -2.755 0.001  H3  2FQ 17 
2FQ H4  H4  H 0 1 N N N -27.252 -28.658 6.345 1.518  3.051  0.006  H4  2FQ 18 
2FQ H5  H5  H 0 1 N N N -25.576 -29.258 6.104 -0.014 2.889  -0.886 H5  2FQ 19 
2FQ H6  H6  H 0 1 N N N -25.865 -27.523 6.471 -0.016 2.883  0.894  H6  2FQ 20 
2FQ H7  H7  H 0 1 N N N -24.224 -26.966 0.701 -1.391 -2.939 0.002  H7  2FQ 21 
2FQ H8  H8  H 0 1 N N N -20.871 -27.035 3.637 -4.401 0.862  1.029  H8  2FQ 22 
2FQ H9  H9  H 0 1 N N N -21.693 -26.557 5.161 -4.025 1.667  -0.513 H9  2FQ 23 
2FQ H10 H10 H 0 1 N N N -21.423 -28.295 4.793 -4.778 0.055  -0.512 H10 2FQ 24 
# 
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 
2FQ C4 C3  SING N N 1  
2FQ C4 C5  DOUB N N 2  
2FQ C2 N   DOUB Y N 3  
2FQ C2 C3  SING Y N 4  
2FQ N3 C5  SING N N 5  
2FQ N  C1  SING Y N 6  
2FQ C3 C7  DOUB Y N 7  
2FQ C5 C6  SING N N 8  
2FQ C1 C   SING N N 9  
2FQ C1 N2  DOUB Y N 10 
2FQ C7 N2  SING Y N 11 
2FQ C7 N1  SING N N 12 
2FQ C6 N1  SING N N 13 
2FQ C6 O   DOUB N N 14 
2FQ N1 C8  SING N N 15 
2FQ N3 H1  SING N N 16 
2FQ N3 H2  SING N N 17 
2FQ C4 H3  SING N N 18 
2FQ C8 H4  SING N N 19 
2FQ C8 H5  SING N N 20 
2FQ C8 H6  SING N N 21 
2FQ C2 H7  SING N N 22 
2FQ C  H8  SING N N 23 
2FQ C  H9  SING N N 24 
2FQ C  H10 SING N N 25 
# 
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 
2FQ SMILES           ACDLabs              12.01 "O=C2C(=Cc1c(nc(nc1)C)N2C)N"                                               
2FQ InChI            InChI                1.03  "InChI=1S/C9H10N4O/c1-5-11-4-6-3-7(10)9(14)13(2)8(6)12-5/h3-4H,10H2,1-2H3" 
2FQ InChIKey         InChI                1.03  SSAYTTNQRVNWAL-UHFFFAOYSA-N                                                
2FQ SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C(=Cc2cnc(C)nc12)N"                                               
2FQ SMILES           CACTVS               3.385 "CN1C(=O)C(=Cc2cnc(C)nc12)N"                                               
2FQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ncc2c(n1)N(C(=O)C(=C2)N)C"                                             
2FQ SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ncc2c(n1)N(C(=O)C(=C2)N)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 
2FQ "SYSTEMATIC NAME" ACDLabs              12.01 "6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one" 
2FQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-2,8-dimethyl-pyrido[2,3-d]pyrimidin-7-one"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2FQ "Create component" 2013-10-10 RCSB 
2FQ "Initial release"  2013-12-18 RCSB 
# 
