data_JIN
#

_chem_comp.id                                   JIN
_chem_comp.name                                 "6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H15 Cl2 F N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        PD180970
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-08-10
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       429.274
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JIN
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2HZI
_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
JIN  C10   C10   C   0  1  Y  N  N  18.718  14.507  3.584  -0.072   -5.040  -1.342  C10   JIN   1  
JIN  C12   C12   C   0  1  Y  N  N  17.605  16.133  4.930   2.163   -5.291  -0.327  C12   JIN   2  
JIN  C13   C13   C   0  1  N  N  N  15.153  16.002  5.311   3.255   -3.331   0.723  C13   JIN   3  
JIN  C15   C15   C   0  1  Y  N  N  22.052  16.867  5.863   1.313   -9.035  -3.025  C15   JIN   4  
JIN  C16   C16   C   0  1  Y  N  N  22.456  17.838  4.911   0.781   -9.968  -2.135  C16   JIN   5  
JIN  C19   C19   C   0  1  Y  N  N  20.129  16.320  4.503   0.900   -7.265  -1.423  C19   JIN   6  
JIN  C20   C20   C   0  1  Y  N  N  20.867  16.145  5.645   1.372   -7.687  -2.670  C20   JIN   7  
JIN  C27   C27   C   0  1  Y  N  N  12.721  12.478  3.158   0.960    1.105   0.757  C27   JIN   8  
JIN  C30   C30   C   0  1  Y  N  N   9.942  13.081  3.623   2.855    2.667   2.087  C30   JIN   9  
JIN  C31   C31   C   0  1  Y  N  N  10.927  13.709  4.343   2.014    3.248   1.137  C31   JIN  10  
JIN  C34   C34   C   0  1  N  N  N   9.222  11.461  1.955   3.645    0.683   3.388  C34   JIN  11  
JIN  F35   F35   F   0  1  N  N  N   8.671  13.363  3.887   3.760    3.426   2.720  F35   JIN  12  
JIN  C29   C29   C   0  1  Y  N  N  10.339  12.155  2.688   2.749    1.306   2.372  C29   JIN  13  
JIN  C28   C28   C   0  1  Y  N  N  11.693  11.786  2.486   1.803    0.526   1.708  C28   JIN  14  
JIN  C26   C26   C   0  1  Y  N  N  12.282  13.403  4.121   1.068    2.467   0.472  C26   JIN  15  
JIN  N08   N08   N   0  1  N  N  N  13.988  12.055  2.867   0.006    0.317   0.085  N08   JIN  16  
JIN  C04   C04   C   0  1  Y  N  N  15.136  12.713  3.087  -0.021   -1.045  -0.282  C04   JIN  17  
JIN  N03   N03   N   0  1  Y  N  N  16.163  12.126  2.521  -1.117   -1.472  -0.930  N03   JIN  18  
JIN  C02   C02   C   0  1  Y  N  N  17.384  12.685  2.640  -1.103   -2.778  -1.263  C02   JIN  19  
JIN  N05   N05   N   0  1  Y  N  N  15.183  13.830  3.831   1.057   -1.780   0.054  N05   JIN  20  
JIN  C06   C06   C   0  1  Y  N  N  16.392  14.407  3.986   1.027   -3.087  -0.300  C06   JIN  21  
JIN  N11   N11   N   0  1  Y  N  N  16.441  15.494  4.744   2.130   -3.937   0.016  N11   JIN  22  
JIN  O14   O14   O   0  1  N  N  N  17.586  17.153  5.621   3.109   -6.040  -0.080  O14   JIN  23  
JIN  C09   C09   C   0  1  Y  N  N  18.791  15.681  4.335   0.964   -5.840  -1.048  C09   JIN  24  
JIN  C01   C01   C   0  1  Y  N  N  17.506  13.853  3.414  -0.053   -3.636  -0.973  C01   JIN  25  
JIN  C18   C18   C   0  1  Y  N  N  20.538  17.263  3.544   0.368   -8.205  -0.535  C18   JIN  26  
JIN  C17   C17   C   0  1  Y  N  N  21.711  18.023  3.711   0.308   -9.553  -0.890  C17   JIN  27  
JIN  CL4   CL4   CL  0  0  N  N  N  19.697  17.581  2.047  -0.236   -7.755   1.023  CL4   JIN  28  
JIN  CL5   CL5   CL  0  0  N  N  N  20.377  14.917  6.850   2.043   -6.581  -3.820  CL5   JIN  29  
JIN  H10   H10   H   0  1  N  N  N  19.612  14.104  3.131  -0.950   -5.417  -1.857  H10   JIN  30  
JIN  H131  1H13  H   0  0  N  N  N  15.255  16.127  6.399   2.919   -2.915   1.677  H131  JIN  31  
JIN  H132  2H13  H   0  0  N  N  N  14.908  16.971  4.852   3.689   -2.527   0.123  H132  JIN  32  
JIN  H133  3H13  H   0  0  N  N  N  14.350  15.281  5.098   4.027   -4.080   0.918  H133  JIN  33  
JIN  H15   H15   H   0  1  N  N  N  22.648  16.685  6.745   1.677   -9.376  -3.991  H15   JIN  34  
JIN  H16   H16   H   0  1  N  N  N  23.333  18.440  5.097   0.736  -11.017  -2.411  H16   JIN  35  
JIN  H31   H31   H   0  1  N  N  N  10.660  14.445  5.087   2.097    4.308   0.914  H31   JIN  36  
JIN  H341  1H34  H   0  0  N  N  N   8.381  11.292  2.643   4.646    1.128   3.339  H341  JIN  37  
JIN  H342  2H34  H   0  0  N  N  N   8.888  12.089  1.116   3.253    0.821   4.404  H342  JIN  38  
JIN  H343  3H34  H   0  0  N  N  N   9.581  10.495  1.570   3.737   -0.399   3.228  H343  JIN  39  
JIN  H28   H28   H   0  1  N  N  N  11.937  10.974  1.817   1.721   -0.536   1.932  H28   JIN  40  
JIN  H26   H26   H   0  1  N  N  N  13.025  13.906  4.723   0.419    2.930  -0.266  H26   JIN  41  
JIN  HN08  HN08  H   0  0  N  N  N  14.068  11.153  2.442  -0.828    0.828  -0.190  HN08  JIN  42  
JIN  H02   H02   H   0  1  N  N  N  18.244  12.248  2.155  -1.990   -3.121  -1.786  H02   JIN  43  
JIN  H17   H17   H   0  1  N  N  N  22.035  18.723  2.955  -0.103  -10.294  -0.209  H17   JIN  44  
#   #
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
JIN  C10  C01   SING  Y  N   1  
JIN  C10  C09   DOUB  Y  N   2  
JIN  C10  H10   SING  N  N   3  
JIN  C12  C09   SING  Y  N   4  
JIN  C12  N11   SING  Y  N   5  
JIN  C12  O14   DOUB  N  N   6  
JIN  C13  N11   SING  N  N   7  
JIN  C13  H131  SING  N  N   8  
JIN  C13  H132  SING  N  N   9  
JIN  C13  H133  SING  N  N  10  
JIN  C15  C16   DOUB  Y  N  11  
JIN  C15  C20   SING  Y  N  12  
JIN  C15  H15   SING  N  N  13  
JIN  C16  C17   SING  Y  N  14  
JIN  C16  H16   SING  N  N  15  
JIN  C19  C18   SING  Y  N  16  
JIN  C19  C09   SING  Y  N  17  
JIN  C19  C20   DOUB  Y  N  18  
JIN  C20  CL5   SING  N  N  19  
JIN  C27  C28   SING  Y  N  20  
JIN  C27  N08   SING  N  N  21  
JIN  C27  C26   DOUB  Y  N  22  
JIN  C30  C29   SING  Y  N  23  
JIN  C30  F35   SING  N  N  24  
JIN  C30  C31   DOUB  Y  N  25  
JIN  C31  C26   SING  Y  N  26  
JIN  C31  H31   SING  N  N  27  
JIN  C34  C29   SING  N  N  28  
JIN  C34  H341  SING  N  N  29  
JIN  C34  H342  SING  N  N  30  
JIN  C34  H343  SING  N  N  31  
JIN  C29  C28   DOUB  Y  N  32  
JIN  C28  H28   SING  N  N  33  
JIN  C26  H26   SING  N  N  34  
JIN  N08  C04   SING  N  N  35  
JIN  N08  HN08  SING  N  N  36  
JIN  C04  N03   SING  Y  N  37  
JIN  C04  N05   DOUB  Y  N  38  
JIN  N03  C02   DOUB  Y  N  39  
JIN  C02  C01   SING  Y  N  40  
JIN  C02  H02   SING  N  N  41  
JIN  N05  C06   SING  Y  N  42  
JIN  C06  C01   DOUB  Y  N  43  
JIN  C06  N11   SING  Y  N  44  
JIN  C18  CL4   SING  N  N  45  
JIN  C18  C17   DOUB  Y  N  46  
JIN  C17  H17   SING  N  N  47  
#   #
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
JIN  SMILES            ACDLabs               10.04  "Fc1c(cc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(Cl)cccc4Cl)C)C"  
JIN  SMILES_CANONICAL  CACTVS                3.341  "CN1C(=O)C(=Cc2cnc(Nc3ccc(F)c(C)c3)nc12)c4c(Cl)cccc4Cl"  
JIN  SMILES            CACTVS                3.341  "CN1C(=O)C(=Cc2cnc(Nc3ccc(F)c(C)c3)nc12)c4c(Cl)cccc4Cl"  
JIN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cc1cc(ccc1F)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C"  
JIN  SMILES            "OpenEye OEToolkits"  1.5.0  "Cc1cc(ccc1F)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C"  
JIN  InChI             InChI                 1.03   "InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)"  
JIN  InChIKey          InChI                 1.03   SLCFEJAMCRLYRG-UHFFFAOYSA-N  
#   #
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
JIN  "SYSTEMATIC NAME"  ACDLabs               10.04  "6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one"  
JIN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methyl-phenyl)amino]-8-methyl-pyrido[6,5-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
JIN  "Create component"      2006-08-10  RCSB  
JIN  "Modify aromatic_flag"  2011-06-04  RCSB  
JIN  "Modify descriptor"     2011-06-04  RCSB  
JIN  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     JIN
_pdbx_chem_comp_synonyms.name        PD180970
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
