data_BJS # _chem_comp.id BJS _chem_comp.name "2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H40 Cl2 N6 O3" _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 699.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJS _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 5QCH _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 BJS C34 C1 C 0 1 N N N -9.318 0.660 12.404 -4.683 4.344 -0.760 C34 BJS 1 BJS C30 C2 C 0 1 N N N -7.044 0.931 13.570 -3.845 2.124 -1.542 C30 BJS 2 BJS C32 C3 C 0 1 N N N -8.243 0.008 13.263 -4.485 2.877 -0.373 C32 BJS 3 BJS N5 N1 N 0 1 N N N -7.329 6.169 13.348 -6.084 -2.525 -1.296 N5 BJS 4 BJS C24 C4 C 0 1 N N N -5.627 8.067 13.029 -6.775 -4.216 0.355 C24 BJS 5 BJS C20 C5 C 0 1 N N N -6.615 7.200 13.869 -7.086 -3.152 -0.646 C20 BJS 6 BJS C1 C6 C 0 1 Y N N -7.108 4.186 11.952 -3.988 -1.425 -0.889 C1 BJS 7 BJS C2 C7 C 0 1 Y N N -7.269 3.431 13.063 -4.542 -0.275 -1.362 C2 BJS 8 BJS C6 C8 C 0 1 N N N -7.318 5.673 11.952 -4.677 -2.768 -0.929 C6 BJS 9 BJS C4 C9 C 0 1 N N N -8.243 5.377 14.200 -6.368 -1.587 -2.392 C4 BJS 10 BJS C3 C10 C 0 1 N N N -7.675 3.965 14.409 -5.913 -0.181 -1.982 C3 BJS 11 BJS C15 C11 C 0 1 Y N N -6.730 3.271 10.930 -2.716 -1.120 -0.383 C15 BJS 12 BJS C38 C12 C 0 1 N N N -10.229 -1.367 11.388 -4.383 5.129 1.512 C38 BJS 13 BJS C39 C13 C 0 1 N N N -11.503 -1.959 10.848 -5.083 5.836 2.676 C39 BJS 14 BJS C41 C14 C 0 1 N N N -12.348 -1.662 13.047 -6.400 7.111 1.134 C41 BJS 15 BJS C42 C15 C 0 1 N N S -11.537 -0.366 13.186 -5.714 6.416 -0.045 C42 BJS 16 BJS C49 C16 C 0 1 N N N -12.479 0.861 13.399 -6.691 6.317 -1.219 C49 BJS 17 BJS C51 C17 C 0 1 Y N N -6.431 3.531 9.509 -1.767 -2.080 0.234 C51 BJS 18 BJS C53 C18 C 0 1 Y N N -7.169 4.517 8.840 -0.398 -1.922 0.047 C53 BJS 19 BJS C54 C19 C 0 1 Y N N -6.932 4.807 7.500 0.488 -2.828 0.631 C54 BJS 20 BJS C55 C20 C 0 1 Y N N -5.939 4.088 6.828 -0.006 -3.887 1.400 C55 BJS 21 BJS C56 C21 C 0 1 Y N N -5.202 3.107 7.477 -1.367 -4.035 1.580 C56 BJS 22 BJS C57 C22 C 0 1 Y N N -5.449 2.829 8.815 -2.247 -3.136 1.008 C57 BJS 23 BJS C66 C23 C 0 1 N N N -7.713 5.826 6.861 1.900 -2.674 0.443 C66 BJS 24 BJS C68 C24 C 0 1 N N N -8.430 6.701 6.471 3.057 -2.548 0.289 C68 BJS 25 BJS C70 C25 C 0 1 Y N N -9.298 7.794 6.130 4.468 -2.394 0.101 C70 BJS 26 BJS C72 C26 C 0 1 Y N N -9.818 8.619 7.126 5.357 -3.301 0.685 C72 BJS 27 BJS C73 C27 C 0 1 Y N N -10.649 9.663 6.788 6.714 -3.147 0.499 C73 BJS 28 BJS C74 C28 C 0 1 Y N N -10.964 9.885 5.454 7.198 -2.097 -0.263 C74 BJS 29 BJS C75 C29 C 0 1 Y N N -10.465 9.082 4.433 6.323 -1.195 -0.845 C75 BJS 30 BJS C76 C30 C 0 1 Y N N -9.623 8.028 4.795 4.962 -1.340 -0.673 C76 BJS 31 BJS C85 C31 C 0 1 N N N -10.822 9.343 2.989 6.858 -0.058 -1.678 C85 BJS 32 BJS C89 C32 C 0 1 N N N -9.615 11.355 2.327 7.954 2.098 -1.575 C89 BJS 33 BJS C91 C33 C 0 1 Y N N -8.373 11.910 1.661 8.523 3.132 -0.638 C91 BJS 34 BJS C93 C34 C 0 1 Y N N -8.135 11.693 0.308 7.716 4.143 -0.153 C93 BJS 35 BJS C94 C35 C 0 1 Y N N -6.995 12.198 -0.301 8.238 5.093 0.706 C94 BJS 36 BJS C95 C36 C 0 1 Y N N -6.081 12.932 0.437 9.567 5.030 1.079 C95 BJS 37 BJS C96 C37 C 0 1 Y N N -6.309 13.156 1.783 10.375 4.018 0.595 C96 BJS 38 BJS C97 C38 C 0 1 Y N N -7.448 12.648 2.390 9.851 3.066 -0.261 C97 BJS 39 BJS N13 N2 N 0 1 Y N N -7.010 2.145 12.723 -3.655 0.719 -1.172 N13 BJS 40 BJS N14 N3 N 0 1 Y N N -6.670 2.025 11.396 -2.516 0.172 -0.553 N14 BJS 41 BJS N28 N4 N 0 1 N N N -5.470 7.808 11.784 -7.765 -4.751 1.099 N28 BJS 42 BJS N36 N5 N 0 1 N N N -10.539 -0.131 12.111 -5.297 5.067 0.362 N36 BJS 43 BJS N87 N6 N 0 1 N N N -9.694 9.893 2.225 7.422 0.972 -0.796 N87 BJS 44 BJS O22 O1 O 0 1 N N N -6.709 7.512 15.057 -8.239 -2.851 -0.876 O22 BJS 45 BJS O26 O2 O 0 1 N N N -5.002 8.999 13.553 -5.633 -4.600 0.500 O26 BJS 46 BJS O40 O3 O 0 1 N N N -12.293 -2.541 11.895 -5.508 7.134 2.252 O40 BJS 47 BJS CL3 CL1 CL 0 0 N N N -12.024 11.221 5.056 8.909 -1.910 -0.491 CL3 BJS 48 BJS CL4 CL2 CL 0 0 N N N -5.614 4.422 5.146 1.092 -5.021 2.122 CL4 BJS 49 BJS H1 H1 H 0 1 N N N -8.856 0.920 11.440 -3.718 4.791 -0.996 H1 BJS 50 BJS H2 H2 H 0 1 N N N -9.637 1.579 12.918 -5.335 4.405 -1.631 H2 BJS 51 BJS H3 H3 H 0 1 N N N -6.116 0.364 13.406 -4.497 2.185 -2.414 H3 BJS 52 BJS H4 H4 H 0 1 N N N -7.103 1.241 14.624 -2.880 2.572 -1.778 H4 BJS 53 BJS H5 H5 H 0 1 N N N -8.699 -0.297 14.217 -3.833 2.816 0.498 H5 BJS 54 BJS H6 H6 H 0 1 N N N -7.869 -0.881 12.735 -5.450 2.429 -0.137 H6 BJS 55 BJS H7 H7 H 0 1 N N N -6.502 6.159 11.396 -4.626 -3.241 0.051 H7 BJS 56 BJS H8 H8 H 0 1 N N N -8.279 5.908 11.472 -4.204 -3.405 -1.676 H8 BJS 57 BJS H9 H9 H 0 1 N N N -8.353 5.873 15.175 -5.828 -1.898 -3.287 H9 BJS 58 BJS H10 H10 H 0 1 N N N -9.226 5.306 13.712 -7.439 -1.578 -2.597 H10 BJS 59 BJS H11 H11 H 0 1 N N N -8.442 3.315 14.854 -6.615 0.230 -1.257 H11 BJS 60 BJS H12 H12 H 0 1 N N N -6.800 4.008 15.074 -5.873 0.463 -2.861 H12 BJS 61 BJS H13 H13 H 0 1 N N N -9.752 -2.084 12.073 -3.487 5.683 1.235 H13 BJS 62 BJS H14 H14 H 0 1 N N N -9.545 -1.144 10.556 -4.107 4.118 1.813 H14 BJS 63 BJS H15 H15 H 0 1 N N N -12.087 -1.166 10.357 -5.949 5.253 2.988 H15 BJS 64 BJS H16 H16 H 0 1 N N N -11.253 -2.738 10.113 -4.390 5.935 3.511 H16 BJS 65 BJS H17 H17 H 0 1 N N N -13.402 -1.364 13.143 -6.660 8.132 0.854 H17 BJS 66 BJS H18 H18 H 0 1 N N N -12.063 -2.284 13.909 -7.305 6.565 1.401 H18 BJS 67 BJS H19 H19 H 0 1 N N N -10.967 -0.467 14.122 -4.839 6.992 -0.348 H19 BJS 68 BJS H20 H20 H 0 1 N N N -13.197 0.638 14.202 -7.002 7.318 -1.518 H20 BJS 69 BJS H21 H21 H 0 1 N N N -11.879 1.740 13.678 -6.201 5.822 -2.058 H21 BJS 70 BJS H22 H22 H 0 1 N N N -13.025 1.070 12.467 -7.564 5.740 -0.916 H22 BJS 71 BJS H23 H23 H 0 1 N N N -7.934 5.061 9.374 -0.023 -1.103 -0.548 H23 BJS 72 BJS H24 H24 H 0 1 N N N -4.438 2.561 6.943 -1.746 -4.853 2.174 H24 BJS 73 BJS H25 H25 H 0 1 N N N -4.877 2.065 9.320 -3.310 -3.257 1.153 H25 BJS 74 BJS H26 H26 H 0 1 N N N -9.569 8.439 8.161 4.981 -4.120 1.280 H26 BJS 75 BJS H27 H27 H 0 1 N N N -11.054 10.306 7.556 7.403 -3.847 0.950 H27 BJS 76 BJS H28 H28 H 0 1 N N N -9.217 7.384 4.028 4.281 -0.636 -1.127 H28 BJS 77 BJS H29 H29 H 0 1 N N N -11.655 10.060 2.955 7.635 -0.431 -2.345 H29 BJS 78 BJS H30 H30 H 0 1 N N N -11.135 8.396 2.525 6.048 0.372 -2.268 H30 BJS 79 BJS H31 H31 H 0 1 N N N -9.602 11.635 3.391 7.153 2.543 -2.164 H31 BJS 80 BJS H32 H32 H 0 1 N N N -10.501 11.792 1.844 8.739 1.740 -2.241 H32 BJS 81 BJS H33 H33 H 0 1 N N N -8.845 11.125 -0.275 6.677 4.192 -0.445 H33 BJS 82 BJS H34 H34 H 0 1 N N N -6.820 12.019 -1.352 7.607 5.883 1.085 H34 BJS 83 BJS H35 H35 H 0 1 N N N -5.194 13.328 -0.036 9.975 5.772 1.750 H35 BJS 84 BJS H36 H36 H 0 1 N N N -5.599 13.727 2.362 11.413 3.969 0.886 H36 BJS 85 BJS H37 H37 H 0 1 N N N -7.618 12.828 3.441 10.481 2.273 -0.636 H37 BJS 86 BJS H38 H38 H 0 1 N N N -4.842 8.359 11.234 -7.563 -5.442 1.749 H38 BJS 87 BJS H39 H39 H 0 1 N N N -5.975 7.055 11.362 -8.678 -4.444 0.984 H39 BJS 88 BJS H41 H41 H 0 1 N N N -9.804 9.643 1.263 8.130 0.582 -0.192 H41 BJS 89 # 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 BJS C94 C93 DOUB Y N 1 BJS C94 C95 SING Y N 2 BJS C93 C91 SING Y N 3 BJS C95 C96 DOUB Y N 4 BJS C91 C89 SING N N 5 BJS C91 C97 DOUB Y N 6 BJS C96 C97 SING Y N 7 BJS N87 C89 SING N N 8 BJS N87 C85 SING N N 9 BJS C85 C75 SING N N 10 BJS C75 C76 DOUB Y N 11 BJS C75 C74 SING Y N 12 BJS C76 C70 SING Y N 13 BJS CL3 C74 SING N N 14 BJS CL4 C55 SING N N 15 BJS C74 C73 DOUB Y N 16 BJS C70 C68 SING N N 17 BJS C70 C72 DOUB Y N 18 BJS C68 C66 TRIP N N 19 BJS C73 C72 SING Y N 20 BJS C55 C56 DOUB Y N 21 BJS C55 C54 SING Y N 22 BJS C66 C54 SING N N 23 BJS C56 C57 SING Y N 24 BJS C54 C53 DOUB Y N 25 BJS C57 C51 DOUB Y N 26 BJS C53 C51 SING Y N 27 BJS C51 C15 SING N N 28 BJS C39 C38 SING N N 29 BJS C39 O40 SING N N 30 BJS C15 N14 DOUB Y N 31 BJS C15 C1 SING Y N 32 BJS C38 N36 SING N N 33 BJS N14 N13 SING Y N 34 BJS N28 C24 SING N N 35 BJS O40 C41 SING N N 36 BJS C6 C1 SING N N 37 BJS C6 N5 SING N N 38 BJS C1 C2 DOUB Y N 39 BJS N36 C34 SING N N 40 BJS N36 C42 SING N N 41 BJS C34 C32 SING N N 42 BJS N13 C2 SING Y N 43 BJS N13 C30 SING N N 44 BJS C24 O26 DOUB N N 45 BJS C24 C20 SING N N 46 BJS C41 C42 SING N N 47 BJS C2 C3 SING N N 48 BJS C42 C49 SING N N 49 BJS C32 C30 SING N N 50 BJS N5 C20 SING N N 51 BJS N5 C4 SING N N 52 BJS C20 O22 DOUB N N 53 BJS C4 C3 SING N N 54 BJS C34 H1 SING N N 55 BJS C34 H2 SING N N 56 BJS C30 H3 SING N N 57 BJS C30 H4 SING N N 58 BJS C32 H5 SING N N 59 BJS C32 H6 SING N N 60 BJS C6 H7 SING N N 61 BJS C6 H8 SING N N 62 BJS C4 H9 SING N N 63 BJS C4 H10 SING N N 64 BJS C3 H11 SING N N 65 BJS C3 H12 SING N N 66 BJS C38 H13 SING N N 67 BJS C38 H14 SING N N 68 BJS C39 H15 SING N N 69 BJS C39 H16 SING N N 70 BJS C41 H17 SING N N 71 BJS C41 H18 SING N N 72 BJS C42 H19 SING N N 73 BJS C49 H20 SING N N 74 BJS C49 H21 SING N N 75 BJS C49 H22 SING N N 76 BJS C53 H23 SING N N 77 BJS C56 H24 SING N N 78 BJS C57 H25 SING N N 79 BJS C72 H26 SING N N 80 BJS C73 H27 SING N N 81 BJS C76 H28 SING N N 82 BJS C85 H29 SING N N 83 BJS C85 H30 SING N N 84 BJS C89 H31 SING N N 85 BJS C89 H32 SING N N 86 BJS C93 H33 SING N N 87 BJS C94 H34 SING N N 88 BJS C95 H35 SING N N 89 BJS C96 H36 SING N N 90 BJS C97 H37 SING N N 91 BJS N28 H38 SING N N 92 BJS N28 H39 SING N N 93 BJS N87 H41 SING N N 94 # 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 BJS SMILES ACDLabs 12.01 "C(CCn2c1c(CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C#Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C" BJS InChI InChI 1.03 "InChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1" BJS InChIKey InChI 1.03 CIONECARUUEYBQ-SANMLTNESA-N BJS SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O" BJS SMILES CACTVS 3.385 "C[CH]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O" BJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N" BJS SMILES "OpenEye OEToolkits" 2.0.6 "CC1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)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 BJS "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide" BJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3-[4-chloranyl-3-[2-[4-chloranyl-3-[[(phenylmethyl)amino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3~{S})-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanylidene-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJS "Create component" 2017-08-08 RCSB BJS "Initial release" 2017-12-20 RCSB #