data_BJD # _chem_comp.id BJD _chem_comp.name "N-benzyl-1-{2-chloro-5-[(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)ethynyl]phenyl}methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H39 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 692.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJD _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 5QCF _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 BJD CL9 CL1 CL 0 0 N N N -6.149 -15.689 -25.241 -8.291 -1.999 1.801 CL9 BJD 1 BJD C70 C1 C 0 1 Y N N -5.784 -14.010 -25.022 -6.611 -2.205 1.414 C70 BJD 2 BJD C69 C2 C 0 1 Y N N -6.824 -13.069 -24.975 -5.793 -1.095 1.283 C69 BJD 3 BJD C81 C3 C 0 1 N N N -8.280 -13.481 -25.074 -6.363 0.286 1.477 C81 BJD 4 BJD N83 N1 N 0 1 N N N -8.960 -13.355 -23.768 -7.163 0.655 0.302 N83 BJD 5 BJD C85 C4 C 0 1 N N N -9.106 -14.665 -23.065 -7.736 1.999 0.456 C85 BJD 6 BJD C87 C5 C 0 1 Y N N -9.689 -14.508 -21.655 -8.548 2.342 -0.766 C87 BJD 7 BJD C93 C6 C 0 1 Y N N -11.031 -14.182 -21.473 -9.893 2.026 -0.813 C93 BJD 8 BJD C92 C7 C 0 1 Y N N -11.565 -14.027 -20.192 -10.638 2.341 -1.934 C92 BJD 9 BJD C91 C8 C 0 1 Y N N -10.761 -14.194 -19.077 -10.038 2.972 -3.008 C91 BJD 10 BJD C90 C9 C 0 1 Y N N -9.422 -14.520 -19.246 -8.693 3.289 -2.961 C90 BJD 11 BJD C89 C10 C 0 1 Y N N -8.891 -14.676 -20.528 -7.949 2.978 -1.838 C89 BJD 12 BJD C68 C11 C 0 1 Y N N -6.471 -11.729 -24.800 -4.457 -1.252 0.977 C68 BJD 13 BJD C71 C12 C 0 1 Y N N -4.449 -13.641 -24.911 -6.094 -3.478 1.242 C71 BJD 14 BJD C72 C13 C 0 1 Y N N -4.119 -12.307 -24.739 -4.761 -3.649 0.935 C72 BJD 15 BJD C66 C14 C 0 1 Y N N -5.134 -11.346 -24.676 -3.931 -2.533 0.797 C66 BJD 16 BJD C64 C15 C 0 1 N N N -4.816 -9.958 -24.506 -2.545 -2.703 0.478 C64 BJD 17 BJD C62 C16 C 0 1 N N N -4.531 -8.817 -24.306 -1.409 -2.842 0.217 C62 BJD 18 BJD C50 C17 C 0 1 Y N N -4.003 -7.509 -24.068 -0.023 -3.012 -0.102 C50 BJD 19 BJD C49 C18 C 0 1 Y N N -2.673 -7.284 -24.371 0.808 -1.898 -0.229 C49 BJD 20 BJD C51 C19 C 0 1 Y N N -4.772 -6.455 -23.552 0.504 -4.295 -0.282 C51 BJD 21 BJD CL6 CL2 CL 0 0 N N N -6.464 -6.715 -23.165 -0.524 -5.685 -0.119 CL6 BJD 22 BJD C52 C20 C 0 1 Y N N -4.211 -5.198 -23.352 1.841 -4.457 -0.589 C52 BJD 23 BJD C53 C21 C 0 1 Y N N -2.867 -4.987 -23.667 2.664 -3.356 -0.720 C53 BJD 24 BJD C47 C22 C 0 1 Y N N -2.091 -6.035 -24.178 2.152 -2.072 -0.538 C47 BJD 25 BJD C22 C23 C 0 1 Y N N -0.663 -5.883 -24.530 3.041 -0.891 -0.676 C22 BJD 26 BJD N21 N2 N 0 1 Y N N -0.226 -4.718 -25.014 2.701 0.287 -1.160 N21 BJD 27 BJD C23 C24 C 0 1 Y N N 0.387 -6.838 -24.465 4.392 -0.828 -0.308 C23 BJD 28 BJD C33 C25 C 0 1 N N N 0.428 -8.268 -24.012 5.240 -1.915 0.306 C33 BJD 29 BJD N32 N3 N 0 1 N N N 1.808 -8.550 -23.532 6.641 -1.457 0.260 N32 BJD 30 BJD S39 S1 S 0 1 N N N 2.107 -9.711 -22.421 7.853 -2.479 -0.215 S39 BJD 31 BJD O43 O1 O 0 1 N N N 3.479 -9.599 -22.047 9.014 -1.967 0.425 O43 BJD 32 BJD O45 O2 O 0 1 N N N 1.110 -9.564 -21.405 7.359 -3.775 0.092 O45 BJD 33 BJD C41 C26 C 0 1 N N N 1.879 -11.266 -23.214 7.963 -2.248 -2.011 C41 BJD 34 BJD C31 C27 C 0 1 N N N 2.862 -8.299 -24.564 6.933 -0.068 0.646 C31 BJD 35 BJD C30 C28 C 0 1 N N N 2.859 -6.800 -25.005 6.262 0.884 -0.351 C30 BJD 36 BJD C24 C29 C 0 1 Y N N 1.487 -6.194 -24.918 4.849 0.416 -0.595 C24 BJD 37 BJD N19 N4 N 0 1 Y N N 1.112 -4.927 -25.234 3.826 1.122 -1.110 N19 BJD 38 BJD C17 C30 C 0 1 N N N 1.899 -3.832 -25.788 3.880 2.519 -1.550 C17 BJD 39 BJD C15 C31 C 0 1 N N N 1.912 -3.858 -27.329 3.522 3.436 -0.379 C15 BJD 40 BJD C13 C32 C 0 1 N N N 0.584 -3.535 -27.997 3.579 4.895 -0.838 C13 BJD 41 BJD N2 N5 N 0 1 N N N 0.325 -4.141 -29.400 3.234 5.775 0.286 N2 BJD 42 BJD C3 C33 C 0 1 N N N 1.414 -5.062 -29.879 3.046 7.161 -0.169 C3 BJD 43 BJD C4 C34 C 0 1 N N N 1.265 -5.327 -31.382 2.631 8.031 1.020 C4 BJD 44 BJD O5 O3 O 0 1 N N N -0.086 -5.024 -31.860 3.621 7.928 2.048 O5 BJD 45 BJD C6 C35 C 0 1 N N N -0.382 -3.619 -31.734 3.829 6.592 2.515 C6 BJD 46 BJD C1 C36 C 0 1 N N N 0.088 -3.045 -30.408 4.256 5.708 1.340 C1 BJD 47 BJD H1 H1 H 0 1 N N N -8.787 -12.835 -25.806 -6.995 0.297 2.365 H1 BJD 48 BJD H2 H2 H 0 1 N N N -8.335 -14.528 -25.408 -5.549 1.001 1.602 H2 BJD 49 BJD H3 H3 H 0 1 N N N -8.427 -12.738 -23.188 -6.615 0.590 -0.543 H3 BJD 50 BJD H5 H5 H 0 1 N N N -9.774 -15.310 -23.654 -8.378 2.022 1.337 H5 BJD 51 BJD H6 H6 H 0 1 N N N -8.115 -15.137 -22.988 -6.932 2.726 0.574 H6 BJD 52 BJD H7 H7 H 0 1 N N N -11.668 -14.047 -22.335 -10.362 1.533 0.026 H7 BJD 53 BJD H8 H8 H 0 1 N N N -12.608 -13.776 -20.071 -11.689 2.093 -1.972 H8 BJD 54 BJD H9 H9 H 0 1 N N N -11.172 -14.072 -18.086 -10.620 3.217 -3.884 H9 BJD 55 BJD H10 H10 H 0 1 N N N -8.788 -14.654 -18.382 -8.224 3.781 -3.800 H10 BJD 56 BJD H11 H11 H 0 1 N N N -7.848 -14.930 -20.646 -6.900 3.229 -1.799 H11 BJD 57 BJD H12 H12 H 0 1 N N N -7.245 -10.977 -24.760 -3.820 -0.385 0.875 H12 BJD 58 BJD H13 H13 H 0 1 N N N -3.673 -14.390 -24.959 -6.737 -4.340 1.349 H13 BJD 59 BJD H14 H14 H 0 1 N N N -3.084 -12.010 -24.654 -4.359 -4.642 0.802 H14 BJD 60 BJD H15 H15 H 0 1 N N N -2.075 -8.092 -24.765 0.408 -0.904 -0.088 H15 BJD 61 BJD H16 H16 H 0 1 N N N -4.810 -4.391 -22.956 2.244 -5.450 -0.727 H16 BJD 62 BJD H17 H17 H 0 1 N N N -2.425 -4.013 -23.516 3.708 -3.490 -0.959 H17 BJD 63 BJD H18 H18 H 0 1 N N N -0.292 -8.423 -23.195 4.939 -2.082 1.340 H18 BJD 64 BJD H19 H19 H 0 1 N N N 0.180 -8.934 -24.851 5.133 -2.837 -0.265 H19 BJD 65 BJD H20 H20 H 0 1 N N N 2.072 -12.076 -22.496 8.199 -1.207 -2.230 H20 BJD 66 BJD H21 H21 H 0 1 N N N 0.845 -11.341 -23.583 8.746 -2.891 -2.413 H21 BJD 67 BJD H22 H22 H 0 1 N N N 2.577 -11.352 -24.060 7.008 -2.508 -2.470 H22 BJD 68 BJD H23 H23 H 0 1 N N N 2.667 -8.934 -25.441 6.546 0.121 1.647 H23 BJD 69 BJD H24 H24 H 0 1 N N N 3.847 -8.549 -24.142 8.011 0.093 0.636 H24 BJD 70 BJD H25 H25 H 0 1 N N N 3.212 -6.734 -26.045 6.247 1.893 0.060 H25 BJD 71 BJD H26 H26 H 0 1 N N N 3.539 -6.235 -24.351 6.815 0.879 -1.291 H26 BJD 72 BJD H27 H27 H 0 1 N N N 2.933 -3.916 -25.422 4.887 2.751 -1.898 H27 BJD 73 BJD H28 H28 H 0 1 N N N 1.467 -2.878 -25.452 3.170 2.672 -2.362 H28 BJD 74 BJD H29 H29 H 0 1 N N N 2.217 -4.865 -27.649 2.515 3.204 -0.031 H29 BJD 75 BJD H30 H30 H 0 1 N N N 2.654 -3.123 -27.675 4.232 3.283 0.433 H30 BJD 76 BJD H31 H31 H 0 1 N N N 0.521 -2.441 -28.093 4.585 5.127 -1.187 H31 BJD 77 BJD H32 H32 H 0 1 N N N -0.216 -3.891 -27.331 2.868 5.048 -1.651 H32 BJD 78 BJD H34 H34 H 0 1 N N N 1.348 -6.015 -29.334 3.980 7.537 -0.587 H34 BJD 79 BJD H35 H35 H 0 1 N N N 2.392 -4.597 -29.688 2.268 7.191 -0.932 H35 BJD 80 BJD H36 H36 H 0 1 N N N 1.482 -6.387 -31.579 2.546 9.069 0.700 H36 BJD 81 BJD H37 H37 H 0 1 N N N 1.984 -4.698 -31.927 1.670 7.688 1.404 H37 BJD 82 BJD H38 H38 H 0 1 N N N 0.119 -3.078 -32.550 4.610 6.590 3.275 H38 BJD 83 BJD H39 H39 H 0 1 N N N -1.470 -3.479 -31.814 2.903 6.207 2.942 H39 BJD 84 BJD H40 H40 H 0 1 N N N 1.026 -2.493 -30.567 4.361 4.677 1.680 H40 BJD 85 BJD H41 H41 H 0 1 N N N -0.680 -2.359 -30.020 5.209 6.060 0.947 H41 BJD 86 # 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 BJD O5 C6 SING N N 1 BJD O5 C4 SING N N 2 BJD C6 C1 SING N N 3 BJD C4 C3 SING N N 4 BJD C1 N2 SING N N 5 BJD C3 N2 SING N N 6 BJD N2 C13 SING N N 7 BJD C13 C15 SING N N 8 BJD C15 C17 SING N N 9 BJD C17 N19 SING N N 10 BJD CL9 C70 SING N N 11 BJD N19 N21 SING Y N 12 BJD N19 C24 SING Y N 13 BJD C81 C69 SING N N 14 BJD C81 N83 SING N N 15 BJD C70 C69 DOUB Y N 16 BJD C70 C71 SING Y N 17 BJD N21 C22 DOUB Y N 18 BJD C30 C24 SING N N 19 BJD C30 C31 SING N N 20 BJD C69 C68 SING Y N 21 BJD C24 C23 DOUB Y N 22 BJD C71 C72 DOUB Y N 23 BJD C68 C66 DOUB Y N 24 BJD C72 C66 SING Y N 25 BJD C66 C64 SING N N 26 BJD C31 N32 SING N N 27 BJD C22 C23 SING Y N 28 BJD C22 C47 SING N N 29 BJD C64 C62 TRIP N N 30 BJD C23 C33 SING N N 31 BJD C49 C47 DOUB Y N 32 BJD C49 C50 SING Y N 33 BJD C62 C50 SING N N 34 BJD C47 C53 SING Y N 35 BJD C50 C51 DOUB Y N 36 BJD C33 N32 SING N N 37 BJD N83 C85 SING N N 38 BJD C53 C52 DOUB Y N 39 BJD C51 C52 SING Y N 40 BJD C51 CL6 SING N N 41 BJD N32 S39 SING N N 42 BJD C41 S39 SING N N 43 BJD C85 C87 SING N N 44 BJD S39 O43 DOUB N N 45 BJD S39 O45 DOUB N N 46 BJD C87 C93 DOUB Y N 47 BJD C87 C89 SING Y N 48 BJD C93 C92 SING Y N 49 BJD C89 C90 DOUB Y N 50 BJD C92 C91 DOUB Y N 51 BJD C90 C91 SING Y N 52 BJD C81 H1 SING N N 53 BJD C81 H2 SING N N 54 BJD N83 H3 SING N N 55 BJD C85 H5 SING N N 56 BJD C85 H6 SING N N 57 BJD C93 H7 SING N N 58 BJD C92 H8 SING N N 59 BJD C91 H9 SING N N 60 BJD C90 H10 SING N N 61 BJD C89 H11 SING N N 62 BJD C68 H12 SING N N 63 BJD C71 H13 SING N N 64 BJD C72 H14 SING N N 65 BJD C49 H15 SING N N 66 BJD C52 H16 SING N N 67 BJD C53 H17 SING N N 68 BJD C33 H18 SING N N 69 BJD C33 H19 SING N N 70 BJD C41 H20 SING N N 71 BJD C41 H21 SING N N 72 BJD C41 H22 SING N N 73 BJD C31 H23 SING N N 74 BJD C31 H24 SING N N 75 BJD C30 H25 SING N N 76 BJD C30 H26 SING N N 77 BJD C17 H27 SING N N 78 BJD C17 H28 SING N N 79 BJD C15 H29 SING N N 80 BJD C15 H30 SING N N 81 BJD C13 H31 SING N N 82 BJD C13 H32 SING N N 83 BJD C3 H34 SING N N 84 BJD C3 H35 SING N N 85 BJD C4 H36 SING N N 86 BJD C4 H37 SING N N 87 BJD C6 H38 SING N N 88 BJD C6 H39 SING N N 89 BJD C1 H40 SING N N 90 BJD C1 H41 SING N N 91 # 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 BJD SMILES ACDLabs 12.01 "Clc1c(cc(cc1)C#Cc2c(ccc(c2)c4c3CN(S(=O)(=O)C)CCc3n(n4)CCCN5CCOCC5)Cl)CNCc6ccccc6" BJD InChI InChI 1.03 "InChI=1S/C36H39Cl2N5O3S/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,5,14-21,24-26H2,1H3" BJD InChIKey InChI 1.03 IZBBHSKSQLPYHT-UHFFFAOYSA-N BJD SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5" BJD SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5" BJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1" BJD SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(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 BJD "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-1-{2-chloro-5-[(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)ethynyl]phenyl}methanamine" BJD "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]ethynyl]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 BJD "Create component" 2017-08-08 RCSB BJD "Initial release" 2017-12-20 RCSB #