data_1JX
# 
_chem_comp.id                                    1JX 
_chem_comp.name                                  "(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-21 
_chem_comp.pdbx_modified_date                    2013-03-15 
_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                        163.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1JX 
_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        4J71 
_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 
1JX O   O   O 0 1 N N N -35.249 30.283 20.231 -2.898 -1.177 -0.260 O   1JX 1  
1JX C   C   C 0 1 N N N -35.889 29.410 19.648 -1.830 -0.611 -0.168 C   1JX 2  
1JX NAG NAG N 0 1 N N N -36.106 29.555 18.268 -0.698 -1.336 -0.100 NAG 1JX 3  
1JX CAK CAK C 0 1 Y N N -36.826 28.591 17.553 0.549  -0.713 -0.044 CAK 1JX 4  
1JX NAF NAF N 0 1 Y N N -36.847 28.617 16.214 1.628  -1.395 0.299  NAF 1JX 5  
1JX CAD CAD C 0 1 Y N N -37.570 27.649 15.507 2.819  -0.827 0.352  CAD 1JX 6  
1JX CAC CAC C 0 1 Y N N -38.269 26.659 16.187 2.989  0.510  0.050  CAC 1JX 7  
1JX CAE CAE C 0 1 Y N N -38.244 26.637 17.574 1.884  1.270  -0.313 CAE 1JX 8  
1JX CAJ CAJ C 0 1 Y N N -37.518 27.610 18.251 0.649  0.646  -0.358 CAJ 1JX 9  
1JX N   N   N 0 1 N N N -37.474 27.616 19.645 -0.510 1.350  -0.705 N   1JX 10 
1JX CA  CA  C 0 1 N N R -36.375 28.306 20.361 -1.787 0.895  -0.140 CA  1JX 11 
1JX CB  CB  C 0 1 N N N -36.846 28.767 21.743 -1.903 1.384  1.306  CB  1JX 12 
1JX H1  H1  H 0 1 N N N -35.742 30.355 17.791 -0.750 -2.305 -0.088 H1  1JX 13 
1JX H2  H2  H 0 1 N N N -37.585 27.672 14.427 3.676  -1.419 0.636  H2  1JX 14 
1JX H3  H3  H 0 1 N N N -38.827 25.913 15.640 3.970  0.959  0.097  H3  1JX 15 
1JX H4  H4  H 0 1 N N N -38.781 25.875 18.120 1.985  2.318  -0.554 H4  1JX 16 
1JX H5  H5  H 0 1 N N N -38.327 28.036 19.957 -0.473 2.113  -1.303 H5  1JX 17 
1JX H6  H6  H 0 1 N N N -35.559 27.584 20.512 -2.612 1.295  -0.729 H6  1JX 18 
1JX H7  H7  H 0 1 N N N -36.020 29.277 22.261 -1.074 0.986  1.891  H7  1JX 19 
1JX H8  H8  H 0 1 N N N -37.691 29.461 21.629 -1.872 2.473  1.325  H8  1JX 20 
1JX H9  H9  H 0 1 N N N -37.165 27.894 22.332 -2.846 1.040  1.730  H9  1JX 21 
# 
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 
1JX CAD CAC DOUB Y N 1  
1JX CAD NAF SING Y N 2  
1JX CAC CAE SING Y N 3  
1JX NAF CAK DOUB Y N 4  
1JX CAK CAJ SING Y N 5  
1JX CAK NAG SING N N 6  
1JX CAE CAJ DOUB Y N 7  
1JX CAJ N   SING N N 8  
1JX NAG C   SING N N 9  
1JX N   CA  SING N N 10 
1JX C   O   DOUB N N 11 
1JX C   CA  SING N N 12 
1JX CA  CB  SING N N 13 
1JX NAG H1  SING N N 14 
1JX CAD H2  SING N N 15 
1JX CAC H3  SING N N 16 
1JX CAE H4  SING N N 17 
1JX N   H5  SING N N 18 
1JX CA  H6  SING N N 19 
1JX CB  H7  SING N N 20 
1JX CB  H8  SING N N 21 
1JX CB  H9  SING N N 22 
# 
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 
1JX SMILES           ACDLabs              12.01 O=C2Nc1ncccc1NC2C                                                                     
1JX InChI            InChI                1.03  "InChI=1S/C8H9N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-5,10H,1H3,(H,9,11,12)/t5-/m1/s1" 
1JX InChIKey         InChI                1.03  XMOQIVFMYHKHRR-RXMQYKEDSA-N                                                           
1JX SMILES_CANONICAL CACTVS               3.370 "C[C@H]1Nc2cccnc2NC1=O"                                                               
1JX SMILES           CACTVS               3.370 "C[CH]1Nc2cccnc2NC1=O"                                                                
1JX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C(=O)Nc2c(cccn2)N1"                                                          
1JX SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)Nc2c(cccn2)N1"                                                               
# 
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 
1JX "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one" 
1JX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-methyl-2,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-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 
1JX "Create component" 2013-02-21 RCSB 
1JX "Initial release"  2013-03-20 RCSB 
# 
