data_KB4
#

_chem_comp.id                                   KB4
_chem_comp.name                                 "4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 Cl N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-19
_chem_comp.pdbx_modified_date                   2019-11-08
_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                       341.752
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KB4
_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       6N47
_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
KB4  N10   N1   N   0  1  Y  N  N  15.431  66.969  38.813  -3.007   1.849   0.190  N10   KB4   1  
KB4  C01   C1   C   0  1  Y  N  N  13.582  66.682  42.467  -3.913  -2.018  -0.667  C01   KB4   2  
KB4  C02   C2   C   0  1  Y  N  N  12.778  66.786  41.318  -4.961  -1.110  -0.538  C02   KB4   3  
KB4  C03   C3   C   0  1  Y  N  N  13.391  66.888  40.063  -4.698   0.200  -0.250  C03   KB4   4  
KB4  C04   C4   C   0  1  Y  N  N  14.812  66.871  40.016  -3.356   0.586  -0.092  C04   KB4   5  
KB4  C05   C5   C   0  1  Y  N  N  15.520  66.758  41.164  -2.342  -0.390  -0.237  C05   KB4   6  
KB4  N06   N2   N   0  1  Y  N  N  14.915  66.659  42.374  -2.661  -1.651  -0.518  N06   KB4   7  
KB4  C07   C6   C   0  1  Y  N  N  16.934  66.765  41.035  -0.993   0.023  -0.073  C07   KB4   8  
KB4  N08   N3   N   0  1  Y  N  N  17.491  66.867  39.843  -0.757   1.297   0.205  N08   KB4   9  
KB4  C09   C7   C   0  1  Y  N  N  16.737  66.953  38.763  -1.742   2.174   0.330  C09   KB4  10  
KB4  CL11  CL1  CL  0  0  N  N  N  17.573  67.099  37.228  -1.345   3.824   0.696  CL11  KB4  11  
KB4  N12   N4   N   0  1  N  N  N  17.811  66.679  42.158   0.043  -0.877  -0.201  N12   KB4  12  
KB4  C13   C8   C   0  1  Y  N  N  17.591  65.856  43.304   1.380  -0.448  -0.198  C13   KB4  13  
KB4  C14   C9   C   0  1  Y  N  N  18.094  66.311  44.480   2.362  -1.316   0.285  C14   KB4  14  
KB4  N15   N5   N   0  1  N  N  N  18.834  67.585  44.542   1.992  -2.579   0.759  N15   KB4  15  
KB4  C16   C10  C   0  1  N  N  N  19.378  68.171  43.356   0.769  -3.080   0.504  C16   KB4  16  
KB4  O17   O1   O   0  1  N  N  N  20.001  69.168  43.353   0.456  -4.159   0.962  O17   KB4  17  
KB4  C18   C11  C   0  1  N  N  N  19.041  67.374  42.073  -0.216  -2.318  -0.337  C18   KB4  18  
KB4  C19   C12  C   0  1  Y  N  N  17.946  65.568  45.666   3.688  -0.917   0.292  C19   KB4  19  
KB4  C20   C13  C   0  1  Y  N  N  17.272  64.360  45.648   4.032   0.342  -0.178  C20   KB4  20  
KB4  C21   C14  C   0  1  Y  N  N  16.747  63.877  44.421   3.054   1.202  -0.653  C21   KB4  21  
KB4  C22   C15  C   0  1  Y  N  N  16.915  64.633  43.246   1.727   0.807  -0.664  C22   KB4  22  
KB4  O23   O2   O   0  1  N  N  N  17.183  63.678  46.869   5.334   0.735  -0.172  O23   KB4  23  
KB4  C24   C16  C   0  1  N  N  N  16.623  62.406  46.873   5.619   2.044  -0.669  C24   KB4  24  
KB4  H1    H1   H   0  1  N  N  N  13.115  66.620  43.439  -4.135  -3.050  -0.895  H1    KB4  25  
KB4  H2    H2   H   0  1  N  N  N  11.701  66.787  41.402  -5.981  -1.441  -0.665  H2    KB4  26  
KB4  H3    H3   H   0  1  N  N  N  12.804  66.977  39.161  -5.498   0.918  -0.146  H3    KB4  27  
KB4  H4    H4   H   0  1  N  N  N  18.957  68.044  45.422   2.625  -3.101   1.278  H4    KB4  28  
KB4  H5    H5   H   0  1  N  N  N  19.844  66.644  41.893  -1.230  -2.540  -0.003  H5    KB4  29  
KB4  H6    H6   H   0  1  N  N  N  18.988  68.076  41.228  -0.103  -2.612  -1.381  H6    KB4  30  
KB4  H7    H7   H   0  1  N  N  N  18.359  65.941  46.591   4.452  -1.585   0.662  H7    KB4  31  
KB4  H8    H8   H   0  1  N  N  N  16.221  62.934  44.389   3.327   2.182  -1.016  H8    KB4  32  
KB4  H9    H9   H   0  1  N  N  N  16.525  64.271  42.306   0.966   1.477  -1.035  H9    KB4  33  
KB4  H10   H10  H   0  1  N  N  N  16.625  62.007  47.898   6.692   2.230  -0.608  H10   KB4  34  
KB4  H11   H11  H   0  1  N  N  N  15.589  62.460  46.503   5.297   2.116  -1.708  H11   KB4  35  
KB4  H12   H12  H   0  1  N  N  N  17.212  61.744  46.221   5.088   2.783  -0.071  H12   KB4  36  
#   #
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
KB4  CL11  C09  SING  N  N   1  
KB4  C09   N10  DOUB  Y  N   2  
KB4  C09   N08  SING  Y  N   3  
KB4  N10   C04  SING  Y  N   4  
KB4  N08   C07  DOUB  Y  N   5  
KB4  C04   C03  DOUB  Y  N   6  
KB4  C04   C05  SING  Y  N   7  
KB4  C03   C02  SING  Y  N   8  
KB4  C07   C05  SING  Y  N   9  
KB4  C07   N12  SING  N  N  10  
KB4  C05   N06  DOUB  Y  N  11  
KB4  C02   C01  DOUB  Y  N  12  
KB4  C18   N12  SING  N  N  13  
KB4  C18   C16  SING  N  N  14  
KB4  N12   C13  SING  N  N  15  
KB4  N06   C01  SING  Y  N  16  
KB4  C22   C13  DOUB  Y  N  17  
KB4  C22   C21  SING  Y  N  18  
KB4  C13   C14  SING  Y  N  19  
KB4  O17   C16  DOUB  N  N  20  
KB4  C16   N15  SING  N  N  21  
KB4  C21   C20  DOUB  Y  N  22  
KB4  C14   N15  SING  N  N  23  
KB4  C14   C19  DOUB  Y  N  24  
KB4  C20   C19  SING  Y  N  25  
KB4  C20   O23  SING  N  N  26  
KB4  O23   C24  SING  N  N  27  
KB4  C01   H1   SING  N  N  28  
KB4  C02   H2   SING  N  N  29  
KB4  C03   H3   SING  N  N  30  
KB4  N15   H4   SING  N  N  31  
KB4  C18   H5   SING  N  N  32  
KB4  C18   H6   SING  N  N  33  
KB4  C19   H7   SING  N  N  34  
KB4  C21   H8   SING  N  N  35  
KB4  C22   H9   SING  N  N  36  
KB4  C24   H10  SING  N  N  37  
KB4  C24   H11  SING  N  N  38  
KB4  C24   H12  SING  N  N  39  
#   #
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
KB4  SMILES            ACDLabs               12.01  "n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl"  
KB4  InChI             InChI                 1.03   "InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)"  
KB4  InChIKey          InChI                 1.03   LHARPASIDWIFEJ-UHFFFAOYSA-N  
KB4  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34"  
KB4  SMILES            CACTVS                3.385  "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34"  
KB4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)Cl"  
KB4  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)Cl"  
#   #
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
KB4  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one"  
KB4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-(2-chloranylpyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-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
KB4  "Create component"  2018-11-19  RCSB  
KB4  "Initial release"   2019-11-13  RCSB  
##
