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 #