data_JUJ
#

_chem_comp.id                                   JUJ
_chem_comp.name                                 "1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H16 Cl2 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-24
_chem_comp.pdbx_modified_date                   2019-05-24
_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                       391.251
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JUJ
_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       6MJW
_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
JUJ  C13  C1   C   0  1  N  N  N  37.804  13.791  11.475   2.551   2.645   1.146  C13  JUJ   1  
JUJ  C20  C2   C   0  1  Y  N  N  33.416  10.150  10.803  -0.190  -2.153   0.085  C20  JUJ   2  
JUJ  C21  C3   C   0  1  Y  N  N  32.416   9.792  11.663   0.652  -2.286   1.186  C21  JUJ   3  
JUJ  C26  C4   C   0  1  Y  N  N  33.183  11.122   9.851  -0.079  -3.067  -0.971  C26  JUJ   4  
JUJ  O01  O1   O   0  1  N  N  N  36.402  17.611  10.325   6.005   2.017  -1.281  O01  JUJ   5  
JUJ  C02  C5   C   0  1  N  N  N  37.130  16.428  10.125   4.921   2.398  -0.431  C02  JUJ   6  
JUJ  C03  C6   C   0  1  N  N  N  36.211  15.201  10.099   3.922   1.273  -0.355  C03  JUJ   7  
JUJ  O04  O2   O   0  1  N  N  N  35.187  15.241   9.529   4.119   0.245  -0.969  O04  JUJ   8  
JUJ  N05  N1   N   0  1  N  N  N  36.572  13.967  10.765   2.810   1.408   0.394  N05  JUJ   9  
JUJ  C06  C7   C   0  1  N  N  N  35.677  12.786  10.733   1.820   0.320   0.483  C06  JUJ  10  
JUJ  C07  C8   C   0  1  Y  N  N  36.426  11.420  10.866   0.451   0.943   0.356  C07  JUJ  11  
JUJ  C08  C9   C   0  1  Y  N  N  35.996  10.049  10.945  -0.823   0.289   0.162  C08  JUJ  12  
JUJ  C09  C10  C   0  1  Y  N  N  37.125   9.293  11.062  -1.791   1.324   0.112  C09  JUJ  13  
JUJ  N10  N2   N   0  1  Y  N  N  38.190  10.134  11.063  -1.128   2.508   0.265  N10  JUJ  14  
JUJ  C11  C11  C   0  1  Y  N  N  37.764  11.408  10.934   0.215   2.273   0.407  C11  JUJ  15  
JUJ  C12  C12  C   0  1  N  N  N  38.572  12.664  10.897   1.293   3.319   0.588  C12  JUJ  16  
JUJ  C14  C13  C   0  1  Y  N  N  37.012   7.895  11.159  -3.141   1.027  -0.069  C14  JUJ  17  
JUJ  CL2  CL1  CL  0  0  N  N  N  38.378   6.783  11.290  -4.340   2.281  -0.134  CL2  JUJ  18  
JUJ  C16  C14  C   0  1  Y  N  N  35.785   7.298  11.145  -3.489  -0.310  -0.195  C16  JUJ  19  
JUJ  CL1  CL2  CL  0  0  N  N  N  35.699   5.534  11.257  -5.159  -0.723  -0.422  CL1  JUJ  20  
JUJ  C18  C15  C   0  1  Y  N  N  34.632   8.048  11.026  -2.552  -1.326  -0.146  C18  JUJ  21  
JUJ  C19  C16  C   0  1  Y  N  N  34.735   9.413  10.922  -1.193  -1.064   0.033  C19  JUJ  22  
JUJ  N22  N3   N   0  1  Y  N  N  31.248  10.374  11.623   1.545  -3.254   1.237  N22  JUJ  23  
JUJ  C23  C17  C   0  1  Y  N  N  30.982  11.306  10.745   1.679  -4.131   0.254  C23  JUJ  24  
JUJ  N24  N4   N   0  1  N  N  N  29.659  11.906  10.763   2.636  -5.133   0.355  N24  JUJ  25  
JUJ  C25  C18  C   0  1  Y  N  N  31.935  11.713   9.831   0.870  -4.065  -0.878  C25  JUJ  26  
JUJ  H1   H1   H   0  1  N  N  N  38.400  14.712  11.402   2.401   2.407   2.199  H1   JUJ  27  
JUJ  H2   H2   H   0  1  N  N  N  37.587  13.578  12.532   3.401   3.319   1.043  H2   JUJ  28  
JUJ  H3   H3   H   0  1  N  N  N  32.595   9.013  12.389   0.572  -1.589   2.008  H3   JUJ  29  
JUJ  H4   H4   H   0  1  N  N  N  33.949  11.410   9.147  -0.720  -2.992  -1.837  H4   JUJ  30  
JUJ  H5   H5   H   0  1  N  N  N  35.482  17.451  10.148   6.687   2.695  -1.376  H5   JUJ  31  
JUJ  H6   H6   H   0  1  N  N  N  37.857  16.313  10.943   5.301   2.615   0.567  H6   JUJ  32  
JUJ  H7   H7   H   0  1  N  N  N  37.664  16.495   9.166   4.437   3.287  -0.836  H7   JUJ  33  
JUJ  H8   H8   H   0  1  N  N  N  34.961  12.871  11.564   1.979  -0.393  -0.326  H8   JUJ  34  
JUJ  H9   H9   H   0  1  N  N  N  35.132  12.790   9.778   1.909  -0.184   1.445  H9   JUJ  35  
JUJ  H10  H10  H   0  1  N  N  N  39.146   9.852  11.147  -1.545   3.384   0.272  H10  JUJ  36  
JUJ  H11  H11  H   0  1  N  N  N  39.494  12.518  11.478   0.946   4.082   1.286  H11  JUJ  37  
JUJ  H12  H12  H   0  1  N  N  N  38.829  12.898   9.854   1.520   3.778  -0.374  H12  JUJ  38  
JUJ  H13  H13  H   0  1  N  N  N  33.664   7.568  11.015  -2.880  -2.350  -0.250  H13  JUJ  39  
JUJ  H14  H14  H   0  1  N  N  N  29.114  11.490  11.491   3.200  -5.188   1.142  H14  JUJ  40  
JUJ  H15  H15  H   0  1  N  N  N  29.741  12.889  10.928   2.740  -5.779  -0.362  H15  JUJ  41  
JUJ  H16  H16  H   0  1  N  N  N  31.707  12.484   9.110   0.984  -4.787  -1.673  H16  JUJ  42  
#   #
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
JUJ  O04  C03  DOUB  N  N   1  
JUJ  C25  C26  DOUB  Y  N   2  
JUJ  C25  C23  SING  Y  N   3  
JUJ  C26  C20  SING  Y  N   4  
JUJ  C03  C02  SING  N  N   5  
JUJ  C03  N05  SING  N  N   6  
JUJ  C02  O01  SING  N  N   7  
JUJ  C06  N05  SING  N  N   8  
JUJ  C06  C07  SING  N  N   9  
JUJ  C23  N24  SING  N  N  10  
JUJ  C23  N22  DOUB  Y  N  11  
JUJ  N05  C13  SING  N  N  12  
JUJ  C20  C19  SING  N  N  13  
JUJ  C20  C21  DOUB  Y  N  14  
JUJ  C07  C11  DOUB  Y  N  15  
JUJ  C07  C08  SING  Y  N  16  
JUJ  C12  C11  SING  N  N  17  
JUJ  C12  C13  SING  N  N  18  
JUJ  C19  C08  DOUB  Y  N  19  
JUJ  C19  C18  SING  Y  N  20  
JUJ  C11  N10  SING  Y  N  21  
JUJ  C08  C09  SING  Y  N  22  
JUJ  C18  C16  DOUB  Y  N  23  
JUJ  C09  N10  SING  Y  N  24  
JUJ  C09  C14  DOUB  Y  N  25  
JUJ  C16  C14  SING  Y  N  26  
JUJ  C16  CL1  SING  N  N  27  
JUJ  C14  CL2  SING  N  N  28  
JUJ  N22  C21  SING  Y  N  29  
JUJ  C13  H1   SING  N  N  30  
JUJ  C13  H2   SING  N  N  31  
JUJ  C21  H3   SING  N  N  32  
JUJ  C26  H4   SING  N  N  33  
JUJ  O01  H5   SING  N  N  34  
JUJ  C02  H6   SING  N  N  35  
JUJ  C02  H7   SING  N  N  36  
JUJ  C06  H8   SING  N  N  37  
JUJ  C06  H9   SING  N  N  38  
JUJ  N10  H10  SING  N  N  39  
JUJ  C12  H11  SING  N  N  40  
JUJ  C12  H12  SING  N  N  41  
JUJ  C18  H13  SING  N  N  42  
JUJ  N24  H14  SING  N  N  43  
JUJ  N24  H15  SING  N  N  44  
JUJ  C25  H16  SING  N  N  45  
#   #
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
JUJ  SMILES            ACDLabs               12.01  "C4N(C(CO)=O)Cc1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4"  
JUJ  InChI             InChI                 1.03   "InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)"  
JUJ  InChIKey          InChI                 1.03   VVUOUIPXYFIWLE-UHFFFAOYSA-N  
JUJ  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO"  
JUJ  SMILES            CACTVS                3.385  "Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO"  
JUJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)N"  
JUJ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)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
JUJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one"  
JUJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1-[9-(6-azanylpyridin-3-yl)-6,7-bis(chloranyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxidanyl-ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JUJ  "Create component"  2018-09-24  RCSB  
JUJ  "Initial release"   2019-05-29  RCSB  
##
