data_BGJ # _chem_comp.id BGJ _chem_comp.name "1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H44 Cl2 N6 O2 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 731.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGJ _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 5QCA _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 BGJ C1 C1 C 0 1 N N N 62.949 -11.562 21.054 10.735 -5.512 -0.195 C1 BGJ 1 BGJ C2 C2 C 0 1 N N N 62.208 -12.067 22.242 9.326 -5.875 -0.668 C2 BGJ 2 BGJ C3 C3 C 0 1 N N N 61.639 -12.251 20.877 10.038 -4.651 -1.250 C3 BGJ 3 BGJ C9 C4 C 0 1 N N N 62.455 -9.877 23.375 8.033 -4.197 0.506 C9 BGJ 4 BGJ C12 C5 C 0 1 N N N 59.579 -9.687 23.626 5.862 -6.041 0.801 C12 BGJ 5 BGJ C13 C6 C 0 1 N N N 60.236 -10.635 22.641 6.973 -6.244 -0.232 C13 BGJ 6 BGJ C20 C7 C 0 1 N N N 59.859 -8.539 25.778 5.204 -3.921 -0.167 C20 BGJ 7 BGJ C22 C8 C 0 1 N N N 59.372 -7.181 25.347 4.790 -2.490 0.183 C22 BGJ 8 BGJ C10 C9 C 0 1 N N N 61.708 -8.821 24.181 6.922 -3.994 1.538 C10 BGJ 9 BGJ C24 C10 C 0 1 N N N 59.037 -6.322 26.561 4.295 -1.779 -1.078 C24 BGJ 10 BGJ C29 C11 C 0 1 Y N N 56.233 -7.872 28.085 2.653 1.304 -0.132 C29 BGJ 11 BGJ C30 C12 C 0 1 Y N N 57.114 -7.943 29.195 3.957 1.746 -0.397 C30 BGJ 12 BGJ C31 C13 C 0 1 Y N N 58.267 -7.370 28.770 4.698 0.673 -0.766 C31 BGJ 13 BGJ C37 C14 C 0 1 N N N 59.507 -7.207 29.599 6.161 0.730 -1.129 C37 BGJ 14 BGJ C38 C15 C 0 1 N N N 59.325 -7.958 30.912 6.535 2.183 -1.449 C38 BGJ 15 BGJ C40 C16 C 0 1 N N N 56.946 -8.478 30.567 4.497 3.153 -0.309 C40 BGJ 16 BGJ C46 C17 C 0 1 Y N N 54.837 -8.341 27.959 1.515 2.150 0.305 C46 BGJ 17 BGJ C48 C18 C 0 1 Y N N 53.855 -7.520 27.416 1.737 3.238 1.149 C48 BGJ 18 BGJ C49 C19 C 0 1 Y N N 52.562 -7.966 27.305 0.681 4.028 1.559 C49 BGJ 19 BGJ C50 C20 C 0 1 Y N N 52.237 -9.240 27.736 -0.604 3.747 1.135 C50 BGJ 20 BGJ C51 C21 C 0 1 Y N N 53.188 -10.089 28.285 -0.840 2.659 0.288 C51 BGJ 21 BGJ C52 C22 C 0 1 Y N N 54.495 -9.624 28.391 0.226 1.862 -0.131 C52 BGJ 22 BGJ C61 C23 C 0 1 N N N 52.836 -11.405 28.731 -2.171 2.366 -0.151 C61 BGJ 23 BGJ C63 C24 C 0 1 N N N 52.447 -12.489 29.057 -3.263 2.126 -0.512 C63 BGJ 24 BGJ C65 C25 C 0 1 Y N N 52.034 -13.806 29.460 -4.594 1.834 -0.951 C65 BGJ 25 BGJ C67 C26 C 0 1 Y N N 52.758 -14.508 30.416 -4.831 0.747 -1.797 C67 BGJ 26 BGJ C68 C27 C 0 1 Y N N 52.354 -15.772 30.810 -6.116 0.472 -2.216 C68 BGJ 27 BGJ C69 C28 C 0 1 Y N N 51.227 -16.372 30.268 -7.168 1.268 -1.801 C69 BGJ 28 BGJ C70 C29 C 0 1 Y N N 50.503 -15.668 29.311 -6.941 2.346 -0.964 C70 BGJ 29 BGJ C71 C30 C 0 1 Y N N 50.898 -14.396 28.905 -5.663 2.630 -0.531 C71 BGJ 30 BGJ C78 C31 C 0 1 N N N 50.802 -17.760 30.721 -8.569 0.961 -2.264 C78 BGJ 31 BGJ C82 C32 C 0 1 N N N 50.532 -19.020 32.826 -10.579 -0.280 -1.732 C82 BGJ 32 BGJ C84 C33 C 0 1 Y N N 50.053 -20.247 32.065 -11.202 -1.222 -0.733 C84 BGJ 33 BGJ C86 C34 C 0 1 Y N N 48.693 -20.483 31.873 -11.899 -0.719 0.349 C86 BGJ 34 BGJ C87 C35 C 0 1 Y N N 48.250 -21.600 31.177 -12.470 -1.582 1.265 C87 BGJ 35 BGJ C88 C36 C 0 1 Y N N 49.181 -22.488 30.671 -12.344 -2.950 1.099 C88 BGJ 36 BGJ C89 C37 C 0 1 Y N N 50.536 -22.282 30.848 -11.646 -3.453 0.015 C89 BGJ 37 BGJ C90 C38 C 0 1 Y N N 50.964 -21.162 31.542 -11.080 -2.589 -0.904 C90 BGJ 38 BGJ C91 C39 C 0 1 N N N 58.090 -8.580 33.984 7.207 5.509 -0.283 C91 BGJ 39 BGJ N11 N1 N 0 1 N N N 60.483 -9.388 24.725 5.680 -4.603 1.044 N11 BGJ 40 BGJ N26 N2 N 0 1 Y N N 58.085 -6.991 27.481 3.898 -0.409 -0.743 N26 BGJ 41 BGJ N28 N3 N 0 1 Y N N 56.827 -7.289 27.033 2.618 0.004 -0.347 N28 BGJ 42 BGJ N39 N4 N 0 1 N N N 57.950 -7.787 31.384 5.964 3.065 -0.420 N39 BGJ 43 BGJ N7 N5 N 0 1 N N N 61.575 -11.064 23.107 8.215 -5.635 0.263 N7 BGJ 44 BGJ N80 N6 N 0 1 N N N 50.264 -17.753 32.099 -9.209 0.043 -1.312 N80 BGJ 45 BGJ O13 O1 O 0 1 N N N 58.721 -6.230 33.116 8.152 3.190 0.638 O13 BGJ 46 BGJ O15 O2 O 0 1 N N N 56.366 -6.907 33.033 6.160 4.141 1.754 O15 BGJ 47 BGJ S99 S1 S 0 1 N N N 57.745 -7.250 32.907 6.946 3.939 0.587 S99 BGJ 48 BGJ CL59 CL1 CL 0 0 N N N 50.618 -9.798 27.594 -1.926 4.744 1.655 CL59 BGJ 49 BGJ CL97 CL2 CL 0 0 N N N 48.631 -23.906 29.786 -13.054 -4.034 2.253 CL97 BGJ 50 BGJ H1 H1 H 0 1 N N N 63.878 -12.057 20.734 10.838 -5.096 0.807 H1 BGJ 51 BGJ H2 H2 H 0 1 N N N 63.030 -10.480 20.875 11.557 -6.148 -0.527 H2 BGJ 52 BGJ H3 H3 H 0 1 N N N 62.614 -12.965 22.731 9.220 -6.749 -1.311 H3 BGJ 53 BGJ H4 H4 H 0 1 N N N 60.753 -11.677 20.568 9.681 -3.668 -0.942 H4 BGJ 54 BGJ H5 H5 H 0 1 N N N 61.601 -13.254 20.427 10.400 -4.720 -2.276 H5 BGJ 55 BGJ H6 H6 H 0 1 N N N 63.339 -10.204 23.941 7.758 -3.703 -0.426 H6 BGJ 56 BGJ H7 H7 H 0 1 N N N 62.774 -9.441 22.417 8.963 -3.771 0.883 H7 BGJ 57 BGJ H8 H8 H 0 1 N N N 59.316 -8.752 23.109 4.932 -6.466 0.424 H8 BGJ 58 BGJ H9 H9 H 0 1 N N N 58.667 -10.154 24.025 6.136 -6.535 1.733 H9 BGJ 59 BGJ H10 H10 H 0 1 N N N 60.342 -10.126 21.672 7.130 -7.311 -0.392 H10 BGJ 60 BGJ H11 H11 H 0 1 N N N 59.598 -11.523 22.521 6.686 -5.773 -1.172 H11 BGJ 61 BGJ H12 H12 H 0 1 N N N 58.997 -9.089 26.184 4.348 -4.457 -0.574 H12 BGJ 62 BGJ H13 H13 H 0 1 N N N 60.605 -8.390 26.572 6.004 -3.896 -0.908 H13 BGJ 63 BGJ H14 H14 H 0 1 N N N 60.158 -6.685 24.759 3.991 -2.514 0.924 H14 BGJ 64 BGJ H15 H15 H 0 1 N N N 58.470 -7.300 24.728 5.647 -1.953 0.590 H15 BGJ 65 BGJ H16 H16 H 0 1 N N N 62.347 -8.473 25.006 7.209 -4.465 2.478 H16 BGJ 66 BGJ H17 H17 H 0 1 N N N 61.458 -7.972 23.527 6.766 -2.927 1.699 H17 BGJ 67 BGJ H18 H18 H 0 1 N N N 59.966 -6.107 27.109 5.094 -1.755 -1.819 H18 BGJ 68 BGJ H19 H19 H 0 1 N N N 58.590 -5.379 26.214 3.438 -2.316 -1.485 H19 BGJ 69 BGJ H20 H20 H 0 1 N N N 60.371 -7.617 29.056 6.759 0.375 -0.291 H20 BGJ 70 BGJ H21 H21 H 0 1 N N N 59.676 -6.140 29.804 6.345 0.105 -2.003 H21 BGJ 71 BGJ H22 H22 H 0 1 N N N 59.528 -9.027 30.754 7.620 2.286 -1.457 H22 BGJ 72 BGJ H23 H23 H 0 1 N N N 60.023 -7.559 31.663 6.135 2.455 -2.425 H23 BGJ 73 BGJ H24 H24 H 0 1 N N N 55.934 -8.265 30.941 4.098 3.756 -1.125 H24 BGJ 74 BGJ H25 H25 H 0 1 N N N 57.121 -9.564 30.580 4.224 3.596 0.649 H25 BGJ 75 BGJ H26 H26 H 0 1 N N N 54.111 -6.526 27.080 2.739 3.463 1.484 H26 BGJ 76 BGJ H27 H27 H 0 1 N N N 51.802 -7.326 26.883 0.859 4.868 2.213 H27 BGJ 77 BGJ H28 H28 H 0 1 N N N 55.255 -10.264 28.813 0.051 1.023 -0.788 H28 BGJ 78 BGJ H29 H29 H 0 1 N N N 53.640 -14.065 30.854 -4.010 0.125 -2.122 H29 BGJ 79 BGJ H30 H30 H 0 1 N N N 52.928 -16.302 31.555 -6.301 -0.368 -2.870 H30 BGJ 80 BGJ H31 H31 H 0 1 N N N 49.621 -16.115 28.876 -7.767 2.964 -0.644 H31 BGJ 81 BGJ H32 H32 H 0 1 N N N 50.324 -13.865 28.160 -5.487 3.471 0.123 H32 BGJ 82 BGJ H33 H33 H 0 1 N N N 50.025 -18.134 30.038 -9.145 1.885 -2.320 H33 BGJ 83 BGJ H34 H34 H 0 1 N N N 51.675 -18.428 30.684 -8.533 0.495 -3.249 H34 BGJ 84 BGJ H35 H35 H 0 1 N N N 50.016 -18.984 33.797 -10.556 -0.754 -2.713 H35 BGJ 85 BGJ H36 H36 H 0 1 N N N 51.616 -19.109 32.990 -11.168 0.635 -1.784 H36 BGJ 86 BGJ H37 H37 H 0 1 N N N 47.972 -19.785 32.272 -11.997 0.349 0.479 H37 BGJ 87 BGJ H38 H38 H 0 1 N N N 47.194 -21.773 31.033 -13.014 -1.189 2.111 H38 BGJ 88 BGJ H39 H39 H 0 1 N N N 51.252 -22.985 30.450 -11.547 -4.520 -0.116 H39 BGJ 89 BGJ H40 H40 H 0 1 N N N 52.022 -20.995 31.680 -10.535 -2.981 -1.750 H40 BGJ 90 BGJ H41 H41 H 0 1 N N N 57.961 -8.252 35.026 6.247 6.000 -0.443 H41 BGJ 91 BGJ H42 H42 H 0 1 N N N 57.400 -9.411 33.773 7.850 6.154 0.315 H42 BGJ 92 BGJ H43 H43 H 0 1 N N N 59.126 -8.916 33.831 7.681 5.316 -1.246 H43 BGJ 93 BGJ H46 H46 H 0 1 N N N 50.686 -17.000 32.603 -8.660 -0.796 -1.194 H46 BGJ 94 # 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 BGJ C3 C1 SING N N 1 BGJ C3 C2 SING N N 2 BGJ C1 C2 SING N N 3 BGJ C2 N7 SING N N 4 BGJ C13 N7 SING N N 5 BGJ C13 C12 SING N N 6 BGJ N7 C9 SING N N 7 BGJ C9 C10 SING N N 8 BGJ C12 N11 SING N N 9 BGJ C10 N11 SING N N 10 BGJ N11 C20 SING N N 11 BGJ C22 C20 SING N N 12 BGJ C22 C24 SING N N 13 BGJ C24 N26 SING N N 14 BGJ N28 N26 SING Y N 15 BGJ N28 C29 DOUB Y N 16 BGJ C49 C48 DOUB Y N 17 BGJ C49 C50 SING Y N 18 BGJ C48 C46 SING Y N 19 BGJ N26 C31 SING Y N 20 BGJ CL59 C50 SING N N 21 BGJ C50 C51 DOUB Y N 22 BGJ C46 C29 SING N N 23 BGJ C46 C52 DOUB Y N 24 BGJ C29 C30 SING Y N 25 BGJ C51 C52 SING Y N 26 BGJ C51 C61 SING N N 27 BGJ C61 C63 TRIP N N 28 BGJ C31 C30 DOUB Y N 29 BGJ C31 C37 SING N N 30 BGJ C71 C70 DOUB Y N 31 BGJ C71 C65 SING Y N 32 BGJ C63 C65 SING N N 33 BGJ C30 C40 SING N N 34 BGJ C70 C69 SING Y N 35 BGJ C65 C67 DOUB Y N 36 BGJ C37 C38 SING N N 37 BGJ CL97 C88 SING N N 38 BGJ C69 C78 SING N N 39 BGJ C69 C68 DOUB Y N 40 BGJ C67 C68 SING Y N 41 BGJ C40 N39 SING N N 42 BGJ C88 C89 DOUB Y N 43 BGJ C88 C87 SING Y N 44 BGJ C78 N80 SING N N 45 BGJ C89 C90 SING Y N 46 BGJ C38 N39 SING N N 47 BGJ C87 C86 DOUB Y N 48 BGJ N39 S99 SING N N 49 BGJ C90 C84 DOUB Y N 50 BGJ C86 C84 SING Y N 51 BGJ C84 C82 SING N N 52 BGJ N80 C82 SING N N 53 BGJ S99 O15 DOUB N N 54 BGJ S99 O13 DOUB N N 55 BGJ S99 C91 SING N N 56 BGJ C1 H1 SING N N 57 BGJ C1 H2 SING N N 58 BGJ C2 H3 SING N N 59 BGJ C3 H4 SING N N 60 BGJ C3 H5 SING N N 61 BGJ C9 H6 SING N N 62 BGJ C9 H7 SING N N 63 BGJ C12 H8 SING N N 64 BGJ C12 H9 SING N N 65 BGJ C13 H10 SING N N 66 BGJ C13 H11 SING N N 67 BGJ C20 H12 SING N N 68 BGJ C20 H13 SING N N 69 BGJ C22 H14 SING N N 70 BGJ C22 H15 SING N N 71 BGJ C10 H16 SING N N 72 BGJ C10 H17 SING N N 73 BGJ C24 H18 SING N N 74 BGJ C24 H19 SING N N 75 BGJ C37 H20 SING N N 76 BGJ C37 H21 SING N N 77 BGJ C38 H22 SING N N 78 BGJ C38 H23 SING N N 79 BGJ C40 H24 SING N N 80 BGJ C40 H25 SING N N 81 BGJ C48 H26 SING N N 82 BGJ C49 H27 SING N N 83 BGJ C52 H28 SING N N 84 BGJ C67 H29 SING N N 85 BGJ C68 H30 SING N N 86 BGJ C70 H31 SING N N 87 BGJ C71 H32 SING N N 88 BGJ C78 H33 SING N N 89 BGJ C78 H34 SING N N 90 BGJ C82 H35 SING N N 91 BGJ C82 H36 SING N N 92 BGJ C86 H37 SING N N 93 BGJ C87 H38 SING N N 94 BGJ C89 H39 SING N N 95 BGJ C90 H40 SING N N 96 BGJ C91 H41 SING N N 97 BGJ C91 H42 SING N N 98 BGJ C91 H43 SING N N 99 BGJ N80 H46 SING N N 100 # 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 BGJ SMILES ACDLabs 12.01 "C7C(N1CCN(CC1)CCCn5c6c(c(c2cc(c(cc2)Cl)C#Cc4ccc(CNCc3ccc(cc3)Cl)cc4)n5)CN(CC6)S(C)(=O)=O)C7" BGJ InChI InChI 1.03 "InChI=1S/C39H44Cl2N6O2S/c1-50(48,49)46-20-17-38-36(28-46)39(43-47(38)19-2-18-44-21-23-45(24-22-44)35-14-15-35)33-11-16-37(41)32(25-33)10-7-29-3-5-30(6-4-29)26-42-27-31-8-12-34(40)13-9-31/h3-6,8-9,11-13,16,25,35,42H,2,14-15,17-24,26-28H2,1H3" BGJ InChIKey InChI 1.03 HQHJSIFCCGLWGY-UHFFFAOYSA-N BGJ SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1" BGJ SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1" BGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)Cl)Cl)C1" BGJ SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)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 BGJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine" BGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[2-[2-chloranyl-5-[1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-~{N}-[(4-chlorophenyl)methyl]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 BGJ "Create component" 2017-08-08 RCSB BGJ "Initial release" 2017-12-20 RCSB #