data_BJJ
# 
_chem_comp.id                                    BJJ 
_chem_comp.name                                  "N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H43 Cl2 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-08 
_chem_comp.pdbx_modified_date                    2017-12-15 
_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                        696.729 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BJJ 
_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        5QCG 
_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 
BJJ C1  C1  C  0 1 Y N N -3.399 13.286 -4.460  4.134   -1.453 -0.094 C1  BJJ 1  
BJJ C2  C2  C  0 1 Y N N -4.606 13.640 -4.979  5.138   -0.566 -0.298 C2  BJJ 2  
BJJ C3  C3  C  0 1 N N N -5.150 15.029 -5.032  6.552   -0.749 0.193  C3  BJJ 3  
BJJ C4  C4  C  0 1 N N N -4.061 15.999 -4.592  6.557   -1.813 1.298  C4  BJJ 4  
BJJ C6  C5  C  0 1 N N N -2.477 14.256 -3.874  4.295   -2.747 0.666  C6  BJJ 5  
BJJ N13 N1  N  0 1 Y N N -5.201 12.519 -5.434  4.640   0.468  -1.002 N13 BJJ 6  
BJJ C15 C6  C  0 1 Y N N -3.314 11.890 -4.626  2.974   -0.944 -0.696 C15 BJJ 7  
BJJ C20 C7  C  0 1 Y N N -2.221 10.967 -4.251  1.640   -1.593 -0.712 C20 BJJ 8  
BJJ C22 C8  C  0 1 N N N -6.506 12.373 -6.076  5.386   1.650  -1.440 C22 BJJ 9  
BJJ C28 C9  C  0 1 N N N -2.216 17.873 -3.347  6.313   -5.267 2.237  C28 BJJ 10 
BJJ C32 C10 C  0 1 N N N -6.411 11.850 -7.499  5.298   2.736  -0.365 C32 BJJ 11 
BJJ C34 C11 C  0 1 N N N -5.482 12.638 -8.445  6.078   3.970  -0.823 C34 BJJ 12 
BJJ C38 C12 C  0 1 N N N -5.270 10.560 -9.739  6.693   4.599  1.434  C38 BJJ 13 
BJJ C39 C13 C  0 1 N N N -4.905 9.979  -11.081 6.529   5.686  2.500  C39 BJJ 14 
BJJ C41 C14 C  0 1 N N N -6.294 11.610 -11.994 6.363   7.360  0.796  C41 BJJ 15 
BJJ C42 C15 C  0 1 N N N -6.370 12.423 -10.718 6.525   6.290  -0.289 C42 BJJ 16 
BJJ C49 C16 C  0 1 Y N N -2.470 9.789  -3.562  1.539   -2.980 -0.791 C49 BJJ 17 
BJJ C50 C17 C  0 1 Y N N -1.436 8.948  -3.230  0.295   -3.580 -0.805 C50 BJJ 18 
BJJ C51 C18 C  0 1 Y N N -0.143 9.280  -3.586  -0.850  -2.805 -0.741 C51 BJJ 19 
BJJ C52 C19 C  0 1 Y N N 0.158  10.440 -4.274  -0.754  -1.426 -0.662 C52 BJJ 20 
BJJ C53 C20 C  0 1 Y N N -0.908 11.281 -4.601  0.484   -0.818 -0.642 C53 BJJ 21 
BJJ C62 C21 C  0 1 N N N 1.567  10.813 -4.670  -2.005  -0.588 -0.593 C62 BJJ 22 
BJJ C64 C22 C  0 1 N N N 1.633  12.182 -5.420  -2.591  -0.429 -1.998 C64 BJJ 23 
BJJ C66 C23 C  0 1 Y N N 2.946  12.795 -5.338  -3.841  0.409  -1.929 C66 BJJ 24 
BJJ C68 C24 C  0 1 Y N N 4.092  12.009 -5.426  -5.069  -0.197 -1.730 C68 BJJ 25 
BJJ C69 C25 C  0 1 Y N N 5.371  12.554 -5.351  -6.216  0.571  -1.667 C69 BJJ 26 
BJJ C70 C26 C  0 1 Y N N 5.465  13.931 -5.180  -6.136  1.946  -1.802 C70 BJJ 27 
BJJ C71 C27 C  0 1 Y N N 4.344  14.734 -5.091  -4.908  2.551  -2.001 C71 BJJ 28 
BJJ C72 C28 C  0 1 Y N N 3.092  14.164 -5.170  -3.760  1.782  -2.058 C72 BJJ 29 
BJJ C81 C29 C  0 1 N N N 6.602  11.689 -5.444  -7.553  -0.088 -1.451 C81 BJJ 30 
BJJ C85 C30 C  0 1 N N N 8.350  11.812 -3.768  -9.298  -0.491 0.179  C85 BJJ 31 
BJJ C87 C31 C  0 1 Y N N 8.730  11.473 -2.353  -9.716  -0.237 1.604  C87 BJJ 32 
BJJ C89 C32 C  0 1 Y N N 9.524  10.365 -2.076  -10.460 0.886  1.916  C89 BJJ 33 
BJJ C90 C33 C  0 1 Y N N 9.869  10.054 -0.772  -10.844 1.119  3.224  C90 BJJ 34 
BJJ C91 C34 C  0 1 Y N N 9.422  10.847 0.281   -10.484 0.229  4.219  C91 BJJ 35 
BJJ C92 C35 C  0 1 Y N N 8.632  11.947 0.020   -9.742  -0.895 3.906  C92 BJJ 36 
BJJ C93 C36 C  0 1 Y N N 8.287  12.259 -1.291  -9.362  -1.130 2.598  C93 BJJ 37 
BJJ N14 N2  N  0 1 Y N N -4.417 11.408 -5.229  3.282   0.213  -1.247 N14 BJJ 38 
BJJ N36 N3  N  0 1 N N N -5.297 12.025 -9.810  5.994   5.012  0.208  N36 BJJ 39 
BJJ N5  N4  N  0 1 N N N -3.287 15.409 -3.475  5.740   -2.957 0.870  N5  BJJ 40 
BJJ N83 N5  N  0 1 N N N 7.057  11.251 -4.126  -7.994  0.139  -0.068 N83 BJJ 41 
BJJ O26 O1  O  0 1 N N N -1.387 15.851 -2.005  7.778   -4.159 0.302  O26 BJJ 42 
BJJ O30 O2  O  0 1 N N N -3.593 16.788 -1.477  5.565   -5.075 -0.317 O30 BJJ 43 
BJJ O40 O3  O  0 1 N N N -5.043 10.931 -12.120 7.022   6.927  1.988  O40 BJJ 44 
BJJ S24 S1  S  0 1 N N N -2.602 16.455 -2.446  6.424   -4.445 0.624  S24 BJJ 45 
BJJ CL6 CL1 CL 0 0 N N N 1.123  8.211  -3.162  -2.411  -3.564 -0.759 CL6 BJJ 46 
BJJ CL9 CL2 CL 0 0 N N N 7.029  14.675 -5.080  -7.577  2.911  -1.724 CL9 BJJ 47 
BJJ H1  H1  H  0 1 N N N -5.462 15.265 -6.060  7.186   -1.075 -0.631 H1  BJJ 48 
BJJ H2  H2  H  0 1 N N N -6.015 15.113 -4.358  6.925   0.194  0.593  H2  BJJ 49 
BJJ H3  H3  H  0 1 N N N -3.387 16.200 -5.438  7.580   -2.144 1.480  H3  BJJ 50 
BJJ H4  H4  H  0 1 N N N -4.523 16.940 -4.260  6.142   -1.390 2.213  H4  BJJ 51 
BJJ H5  H5  H  0 1 N N N -1.975 13.822 -2.997  3.790   -2.678 1.629  H5  BJJ 52 
BJJ H6  H6  H  0 1 N N N -1.723 14.559 -4.615  3.878   -3.572 0.087  H6  BJJ 53 
BJJ H7  H7  H  0 1 N N N -6.999 13.356 -6.096  6.431   1.381  -1.600 H7  BJJ 54 
BJJ H8  H8  H  0 1 N N N -7.112 11.671 -5.484  4.961   2.024  -2.371 H8  BJJ 55 
BJJ H9  H9  H  0 1 N N N -1.746 18.613 -2.683  5.267   -5.345 2.534  H9  BJJ 56 
BJJ H10 H10 H  0 1 N N N -1.519 17.614 -4.158  6.746   -6.265 2.167  H10 BJJ 57 
BJJ H11 H11 H  0 1 N N N -3.136 18.297 -3.776  6.860   -4.686 2.980  H11 BJJ 58 
BJJ H12 H12 H  0 1 N N N -7.422 11.863 -7.931  4.254   3.004  -0.205 H12 BJJ 59 
BJJ H13 H13 H  0 1 N N N -6.045 10.814 -7.454  5.724   2.361  0.566  H13 BJJ 60 
BJJ H14 H14 H  0 1 N N N -4.494 12.714 -7.968  7.122   3.701  -0.983 H14 BJJ 61 
BJJ H15 H15 H  0 1 N N N -5.904 13.645 -8.577  5.652   4.344  -1.754 H15 BJJ 62 
BJJ H16 H16 H  0 1 N N N -6.263 10.193 -9.442  7.752   4.457  1.218  H16 BJJ 63 
BJJ H17 H17 H  0 1 N N N -4.525 10.246 -8.993  6.267   3.665  1.798  H17 BJJ 64 
BJJ H18 H18 H  0 1 N N N -5.565 9.124  -11.291 5.475   5.790  2.755  H18 BJJ 65 
BJJ H19 H19 H  0 1 N N N -3.860 9.636  -11.049 7.093   5.409  3.391  H19 BJJ 66 
BJJ H20 H20 H  0 1 N N N -6.420 12.285 -12.854 6.807   8.295  0.453  H20 BJJ 67 
BJJ H21 H21 H  0 1 N N N -7.104 10.866 -11.990 5.304   7.514  1.001  H21 BJJ 68 
BJJ H22 H22 H  0 1 N N N -6.266 13.491 -10.959 5.975   6.590  -1.181 H22 BJJ 69 
BJJ H23 H23 H  0 1 N N N -7.342 12.250 -10.232 7.581   6.175  -0.533 H23 BJJ 70 
BJJ H24 H24 H  0 1 N N N -3.482 9.532  -3.285  2.431   -3.586 -0.842 H24 BJJ 71 
BJJ H25 H25 H  0 1 N N N -1.633 8.032  -2.693  0.216   -4.655 -0.867 H25 BJJ 72 
BJJ H26 H26 H  0 1 N N N -0.711 12.197 -5.138  0.558   0.258  -0.580 H26 BJJ 73 
BJJ H27 H27 H  0 1 N N N 1.968  10.029 -5.330  -2.735  -1.077 0.052  H27 BJJ 74 
BJJ H28 H28 H  0 1 N N N 2.184  10.878 -3.761  -1.762  0.395  -0.188 H28 BJJ 75 
BJJ H29 H29 H  0 1 N N N 0.896  12.865 -4.974  -1.861  0.060  -2.643 H29 BJJ 76 
BJJ H30 H30 H  0 1 N N N 1.386  12.017 -6.479  -2.834  -1.412 -2.403 H30 BJJ 77 
BJJ H31 H31 H  0 1 N N N 3.985  10.942 -5.557  -5.131  -1.270 -1.624 H31 BJJ 78 
BJJ H32 H32 H  0 1 N N N 4.448  15.801 -4.960  -4.845  3.624  -2.107 H32 BJJ 79 
BJJ H33 H33 H  0 1 N N N 2.215  14.790 -5.100  -2.801  2.255  -2.209 H33 BJJ 80 
BJJ H34 H34 H  0 1 N N N 6.370  10.803 -6.053  -8.283  0.337  -2.140 H34 BJJ 81 
BJJ H35 H35 H  0 1 N N N 7.406  12.265 -5.925  -7.464  -1.160 -1.632 H35 BJJ 82 
BJJ H36 H36 H  0 1 N N N 9.114  11.409 -4.449  -9.220  -1.565 0.009  H36 BJJ 83 
BJJ H37 H37 H  0 1 N N N 8.305  12.906 -3.873  -10.040 -0.069 -0.498 H37 BJJ 84 
BJJ H38 H38 H  0 1 N N N 9.874  9.742  -2.885  -10.740 1.581  1.139  H38 BJJ 85 
BJJ H39 H39 H  0 1 N N N 10.488 9.192  -0.571  -11.424 1.996  3.468  H39 BJJ 86 
BJJ H40 H40 H  0 1 N N N 9.692  10.602 1.297   -10.784 0.411  5.240  H40 BJJ 87 
BJJ H41 H41 H  0 1 N N N 8.281  12.566 0.833   -9.461  -1.590 4.684  H41 BJJ 88 
BJJ H42 H42 H  0 1 N N N 7.668  13.122 -1.488  -8.785  -2.010 2.353  H42 BJJ 89 
BJJ H44 H44 H  0 1 N N N 6.384  11.536 -3.443  -7.304  -0.189 0.590  H44 BJJ 90 
# 
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 
BJJ O40 C41 SING N N 1  
BJJ O40 C39 SING N N 2  
BJJ C41 C42 SING N N 3  
BJJ C39 C38 SING N N 4  
BJJ C42 N36 SING N N 5  
BJJ N36 C38 SING N N 6  
BJJ N36 C34 SING N N 7  
BJJ C34 C32 SING N N 8  
BJJ C32 C22 SING N N 9  
BJJ C22 N13 SING N N 10 
BJJ C81 C69 SING N N 11 
BJJ C81 N83 SING N N 12 
BJJ N13 N14 SING Y N 13 
BJJ N13 C2  SING Y N 14 
BJJ C68 C69 DOUB Y N 15 
BJJ C68 C66 SING Y N 16 
BJJ C64 C66 SING N N 17 
BJJ C64 C62 SING N N 18 
BJJ C69 C70 SING Y N 19 
BJJ C66 C72 DOUB Y N 20 
BJJ N14 C15 DOUB Y N 21 
BJJ C70 C71 DOUB Y N 22 
BJJ C70 CL9 SING N N 23 
BJJ C72 C71 SING Y N 24 
BJJ C3  C2  SING N N 25 
BJJ C3  C4  SING N N 26 
BJJ C2  C1  DOUB Y N 27 
BJJ C62 C52 SING N N 28 
BJJ C15 C1  SING Y N 29 
BJJ C15 C20 SING N N 30 
BJJ C53 C52 DOUB Y N 31 
BJJ C53 C20 SING Y N 32 
BJJ C4  N5  SING N N 33 
BJJ C1  C6  SING N N 34 
BJJ C52 C51 SING Y N 35 
BJJ C20 C49 DOUB Y N 36 
BJJ N83 C85 SING N N 37 
BJJ C6  N5  SING N N 38 
BJJ C85 C87 SING N N 39 
BJJ C51 C50 DOUB Y N 40 
BJJ C51 CL6 SING N N 41 
BJJ C49 C50 SING Y N 42 
BJJ N5  S24 SING N N 43 
BJJ C28 S24 SING N N 44 
BJJ S24 O26 DOUB N N 45 
BJJ S24 O30 DOUB N N 46 
BJJ C87 C89 DOUB Y N 47 
BJJ C87 C93 SING Y N 48 
BJJ C89 C90 SING Y N 49 
BJJ C93 C92 DOUB Y N 50 
BJJ C90 C91 DOUB Y N 51 
BJJ C92 C91 SING Y N 52 
BJJ C3  H1  SING N N 53 
BJJ C3  H2  SING N N 54 
BJJ C4  H3  SING N N 55 
BJJ C4  H4  SING N N 56 
BJJ C6  H5  SING N N 57 
BJJ C6  H6  SING N N 58 
BJJ C22 H7  SING N N 59 
BJJ C22 H8  SING N N 60 
BJJ C28 H9  SING N N 61 
BJJ C28 H10 SING N N 62 
BJJ C28 H11 SING N N 63 
BJJ C32 H12 SING N N 64 
BJJ C32 H13 SING N N 65 
BJJ C34 H14 SING N N 66 
BJJ C34 H15 SING N N 67 
BJJ C38 H16 SING N N 68 
BJJ C38 H17 SING N N 69 
BJJ C39 H18 SING N N 70 
BJJ C39 H19 SING N N 71 
BJJ C41 H20 SING N N 72 
BJJ C41 H21 SING N N 73 
BJJ C42 H22 SING N N 74 
BJJ C42 H23 SING N N 75 
BJJ C49 H24 SING N N 76 
BJJ C50 H25 SING N N 77 
BJJ C53 H26 SING N N 78 
BJJ C62 H27 SING N N 79 
BJJ C62 H28 SING N N 80 
BJJ C64 H29 SING N N 81 
BJJ C64 H30 SING N N 82 
BJJ C68 H31 SING N N 83 
BJJ C71 H32 SING N N 84 
BJJ C72 H33 SING N N 85 
BJJ C81 H34 SING N N 86 
BJJ C81 H35 SING N N 87 
BJJ C85 H36 SING N N 88 
BJJ C85 H37 SING N N 89 
BJJ C89 H38 SING N N 90 
BJJ C90 H39 SING N N 91 
BJJ C91 H40 SING N N 92 
BJJ C92 H41 SING N N 93 
BJJ C93 H42 SING N N 94 
BJJ N83 H44 SING N N 95 
# 
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 
BJJ SMILES           ACDLabs              12.01 "c12CN(CCc1n(nc2c3ccc(Cl)c(c3)CCc4ccc(c(c4)CNCc5ccccc5)Cl)CCCN6CCOCC6)S(C)(=O)=O" 
BJJ InChI            InChI                1.03  
"InChI=1S/C36H43Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,8,10,14-21,24-26H2,1H3" 
BJJ InChIKey         InChI                1.03  ZWXXUSFMMWHRMT-UHFFFAOYSA-N 
BJJ SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(CCc5ccc(Cl)c(CNCc6ccccc6)c5)c4" 
BJJ SMILES           CACTVS               3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(CCc5ccc(Cl)c(CNCc6ccccc6)c5)c4" 
BJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)CCc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1" 
BJJ SMILES           "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)CCc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1" 
# 
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 
BJJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine"           
BJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[2-chloranyl-5-[2-[2-chloranyl-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]methyl]-1-phenyl-methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BJJ "Create component" 2017-08-08 RCSB 
BJJ "Initial release"  2017-12-20 RCSB 
# 
