data_Y5J
#

_chem_comp.id                                   Y5J
_chem_comp.name                                 "4-(2-chlorofuro[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                              "C15 H11 Cl N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-20
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       330.726
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y5J
_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       6X1C
_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
Y5J  C02   C1   C   0  1  Y  N  N  16.328  -67.008  -38.932   1.997  -2.055   0.226  C02   Y5J   1  
Y5J  C04   C2   C   0  1  Y  N  N  14.497  -66.775  -40.345   3.516  -0.351  -0.054  C04   Y5J   2  
Y5J  C05   C3   C   0  1  Y  N  N  15.371  -66.667  -41.412   2.459   0.559  -0.211  C05   Y5J   3  
Y5J  C07   C4   C   0  1  Y  N  N  13.353  -66.493  -42.315   4.339   1.711  -0.396  C07   Y5J   4  
Y5J  C08   C5   C   0  1  Y  N  N  13.182  -66.662  -40.944   4.737   0.445  -0.182  C08   Y5J   5  
Y5J  C09   C6   C   0  1  Y  N  N  16.776  -66.726  -41.185   1.152   0.066  -0.139  C09   Y5J   6  
Y5J  C11   C7   C   0  1  Y  N  N  17.548  -65.831  -43.453  -1.249   0.428  -0.216  C11   Y5J   7  
Y5J  C12   C8   C   0  1  Y  N  N  16.852  -64.591  -43.430  -1.551  -0.868  -0.594  C12   Y5J   8  
Y5J  C13   C9   C   0  1  Y  N  N  16.684  -63.863  -44.609  -2.857  -1.319  -0.520  C13   Y5J   9  
Y5J  C14   C10  C   0  1  Y  N  N  17.210  -64.350  -45.817  -3.861  -0.474  -0.069  C14   Y5J  10  
Y5J  C16   C11  C   0  1  N  N  N  16.869  -62.248  -46.830  -5.382  -2.271  -0.408  C16   Y5J  11  
Y5J  C17   C12  C   0  1  Y  N  N  17.893  -65.566  -45.836  -3.562   0.826   0.312  C17   Y5J  12  
Y5J  C18   C13  C   0  1  Y  N  N  18.063  -66.309  -44.638  -2.256   1.281   0.241  C18   Y5J  13  
Y5J  C20   C14  C   0  1  N  N  N  19.290  -68.193  -43.427  -0.740   3.124   0.307  C20   Y5J  14  
Y5J  C21   C15  C   0  1  N  N  N  18.961  -67.364  -42.153   0.256   2.354  -0.521  C21   Y5J  15  
Y5J  N03   N1   N   0  1  Y  N  N  15.012  -66.947  -39.106   3.246  -1.638   0.161  N03   Y5J  16  
Y5J  N10   N2   N   0  1  N  N  N  17.750  -66.631  -42.254   0.067   0.915  -0.286  N10   Y5J  17  
Y5J  N19   N3   N   0  1  N  N  N  18.798  -67.604  -44.661  -1.931   2.586   0.630  N19   Y5J  18  
Y5J  N23   N4   N   0  1  Y  N  N  17.196  -66.905  -39.938   0.972  -1.234   0.079  N23   Y5J  19  
Y5J  O06   O1   O   0  1  Y  N  N  14.651  -66.500  -42.558   2.998   1.776  -0.410  O06   Y5J  20  
Y5J  O15   O2   O   0  1  N  N  N  17.048  -63.625  -47.006  -5.143  -0.922   0.000  O15   Y5J  21  
Y5J  O22   O3   O   0  1  N  N  N  19.879  -69.219  -43.388  -0.462   4.240   0.693  O22   Y5J  22  
Y5J  CL01  CL1  CL  0  0  N  N  N  16.972  -67.235  -37.286   1.689  -3.740   0.507  CL01  Y5J  23  
Y5J  H1    H1   H   0  1  N  N  N  12.567  -66.377  -43.047   5.002   2.553  -0.535  H1    Y5J  24  
Y5J  H2    H2   H   0  1  N  N  N  12.238  -66.702  -40.420   5.754   0.087  -0.119  H2    Y5J  25  
Y5J  H3    H3   H   0  1  N  N  N  16.453  -64.213  -42.500  -0.771  -1.525  -0.947  H3    Y5J  26  
Y5J  H4    H4   H   0  1  N  N  N  16.149  -62.925  -44.592  -3.095  -2.330  -0.814  H4    Y5J  27  
Y5J  H5    H5   H   0  1  N  N  N  16.751  -61.765  -47.811  -5.084  -2.394  -1.449  H5    Y5J  28  
Y5J  H6    H6   H   0  1  N  N  N  15.969  -62.070  -46.223  -4.801  -2.948   0.219  H6    Y5J  29  
Y5J  H7    H7   H   0  1  N  N  N  17.746  -61.827  -46.317  -6.443  -2.499  -0.304  H7    Y5J  30  
Y5J  H8    H8   H   0  1  N  N  N  18.294  -65.944  -46.765  -4.346   1.482   0.662  H8    Y5J  31  
Y5J  H9    H9   H   0  1  N  N  N  18.881  -68.053  -41.300   0.099   2.575  -1.577  H9    Y5J  32  
Y5J  H10   H10  H   0  1  N  N  N  19.784  -66.655  -41.976   1.268   2.641  -0.235  H10   Y5J  33  
Y5J  H11   H11  H   0  1  N  N  N  18.954  -68.071  -45.531  -2.571   3.108   1.138  H11   Y5J  34  
#   #
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
Y5J  O15  C16   SING  N  N   1  
Y5J  O15  C14   SING  N  N   2  
Y5J  C17  C14   DOUB  Y  N   3  
Y5J  C17  C18   SING  Y  N   4  
Y5J  C14  C13   SING  Y  N   5  
Y5J  N19  C18   SING  N  N   6  
Y5J  N19  C20   SING  N  N   7  
Y5J  C18  C11   DOUB  Y  N   8  
Y5J  C13  C12   DOUB  Y  N   9  
Y5J  C11  C12   SING  Y  N  10  
Y5J  C11  N10   SING  N  N  11  
Y5J  C20  O22   DOUB  N  N  12  
Y5J  C20  C21   SING  N  N  13  
Y5J  O06  C07   SING  Y  N  14  
Y5J  O06  C05   SING  Y  N  15  
Y5J  C07  C08   DOUB  Y  N  16  
Y5J  N10  C21   SING  N  N  17  
Y5J  N10  C09   SING  N  N  18  
Y5J  C05  C09   DOUB  Y  N  19  
Y5J  C05  C04   SING  Y  N  20  
Y5J  C09  N23   SING  Y  N  21  
Y5J  C08  C04   SING  Y  N  22  
Y5J  C04  N03   DOUB  Y  N  23  
Y5J  N23  C02   DOUB  Y  N  24  
Y5J  N03  C02   SING  Y  N  25  
Y5J  C02  CL01  SING  N  N  26  
Y5J  C07  H1    SING  N  N  27  
Y5J  C08  H2    SING  N  N  28  
Y5J  C12  H3    SING  N  N  29  
Y5J  C13  H4    SING  N  N  30  
Y5J  C16  H5    SING  N  N  31  
Y5J  C16  H6    SING  N  N  32  
Y5J  C16  H7    SING  N  N  33  
Y5J  C17  H8    SING  N  N  34  
Y5J  C21  H9    SING  N  N  35  
Y5J  C21  H10   SING  N  N  36  
Y5J  N19  H11   SING  N  N  37  
#   #
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
Y5J  SMILES            ACDLabs               12.01  "c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)occ4"  
Y5J  InChI             InChI                 1.03   "InChI=1S/C15H11ClN4O3/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21)"  
Y5J  InChIKey          InChI                 1.03   CIWSQRPJOUYPNZ-UHFFFAOYSA-N  
Y5J  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccoc34"  
Y5J  SMILES            CACTVS                3.385  "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccoc34"  
Y5J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)Cl"  
Y5J  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)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
Y5J  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one"  
Y5J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(2-chloranylfuro[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
Y5J  "Create component"  2020-05-20  RCSB  
Y5J  "Initial release"   2021-09-22  RCSB  
##
