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 #