data_6TM # _chem_comp.id 6TM _chem_comp.name "6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H37 Cl2 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AZ931 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 606.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TM _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 5KJM _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 6TM C1 C1 C 0 1 Y N N -55.994 12.486 -0.116 -2.835 4.329 0.523 C1 6TM 1 6TM C2 C2 C 0 1 Y N N -57.254 12.017 -0.398 -1.621 4.994 0.500 C2 6TM 2 6TM C3 C3 C 0 1 Y N N -58.292 12.894 -0.672 -0.447 4.298 0.288 C3 6TM 3 6TM C7 C4 C 0 1 Y N N -56.392 16.170 -0.401 -1.752 0.780 -0.071 C7 6TM 4 6TM C8 C5 C 0 1 Y N N -55.475 16.745 0.590 -3.002 0.139 -0.035 C8 6TM 5 6TM C9 C6 C 0 1 Y N N -55.199 18.120 0.493 -3.085 -1.231 -0.214 C9 6TM 6 6TM C10 C7 C 0 1 Y N N -55.794 18.862 -0.515 -1.831 -1.956 -0.437 C10 6TM 7 6TM C11 C8 C 0 1 Y N N -55.765 20.207 -0.918 -1.491 -3.272 -0.651 C11 6TM 8 6TM C14 C9 C 0 1 Y N N -56.639 18.229 -1.392 -0.576 -1.186 -0.456 C14 6TM 9 6TM C16 C10 C 0 1 N N N -54.278 18.686 1.490 -4.386 -1.934 -0.181 C16 6TM 10 6TM O17 O1 O 0 1 N N N -53.233 18.083 1.711 -4.430 -3.138 -0.341 O17 6TM 11 6TM N18 N1 N 0 1 N N N -54.681 19.790 2.122 -5.522 -1.239 0.027 N18 6TM 12 6TM C19 C11 C 0 1 N N N -53.927 20.317 3.234 -6.810 -1.936 0.060 C19 6TM 13 6TM C20 C12 C 0 1 N N N -54.559 19.937 4.552 -7.931 -0.924 0.310 C20 6TM 14 6TM C21 C13 C 0 1 N N N -54.753 18.444 4.704 -9.276 -1.652 0.344 C21 6TM 15 6TM C24 C14 C 0 1 N N N -55.640 16.482 7.703 -12.697 -0.278 0.563 C24 6TM 16 6TM C31 C15 C 0 1 N N N -60.543 16.985 -0.183 2.832 1.447 0.813 C31 6TM 17 6TM C32 C16 C 0 1 N N N -59.698 15.791 0.205 1.582 2.297 1.058 C32 6TM 18 6TM C33 C17 C 0 1 N N N -62.373 17.824 -1.547 4.769 1.188 -0.617 C33 6TM 19 6TM C34 C18 C 0 1 N N N -63.874 17.652 -1.737 5.756 1.493 0.512 C34 6TM 20 6TM C35 C19 C 0 1 Y N N -64.580 16.778 -0.753 7.035 0.731 0.280 C35 6TM 21 6TM C6 C20 C 0 1 Y N N -55.752 13.835 -0.146 -2.883 2.962 0.340 C6 6TM 22 6TM C36 C21 C 0 1 Y N N -64.578 17.070 0.600 8.057 1.303 -0.456 C36 6TM 23 6TM C37 C22 C 0 1 Y N N -65.251 16.281 1.512 9.230 0.605 -0.670 C37 6TM 24 6TM C40 C23 C 0 1 Y N N -65.329 15.710 -1.194 7.189 -0.537 0.808 C40 6TM 25 6TM C5 C24 C 0 1 Y N N -56.757 14.746 -0.404 -1.706 2.247 0.126 C5 6TM 26 6TM C4 C25 C 0 1 Y N N -58.051 14.266 -0.689 -0.479 2.924 0.097 C4 6TM 27 6TM C38 C26 C 0 1 Y N N -66.002 15.221 1.053 9.384 -0.666 -0.147 C38 6TM 28 6TM C39 C27 C 0 1 Y N N -66.020 14.929 -0.296 8.363 -1.237 0.595 C39 6TM 29 6TM C25 C28 C 0 1 N N N -56.612 17.641 7.818 -12.100 0.457 -0.659 C25 6TM 30 6TM C23 C29 C 0 1 N N N -55.030 16.617 6.339 -11.639 -1.369 0.862 C23 6TM 31 6TM C26 C30 C 0 1 N N N -56.407 18.520 6.602 -10.591 0.152 -0.615 C26 6TM 32 6TM C28 C31 C 0 1 N N N -60.116 14.765 -1.944 1.393 2.703 -1.321 C28 6TM 33 6TM C29 C32 C 0 1 N N N -61.001 15.960 -2.306 2.642 1.853 -1.566 C29 6TM 34 6TM N12 N2 N 0 1 Y N N -56.548 20.387 -1.983 -0.158 -3.336 -0.792 N12 6TM 35 6TM N15 N3 N 0 1 Y N N -56.960 16.940 -1.383 -0.622 0.139 -0.265 N15 6TM 36 6TM N13 N4 N 0 1 Y N N -57.088 19.143 -2.269 0.396 -2.057 -0.669 N13 6TM 37 6TM N27 N5 N 0 1 N N N -59.100 15.199 -0.976 0.703 2.219 -0.117 N27 6TM 38 6TM N22 N6 N 0 1 N N N -55.082 18.074 6.095 -10.352 -0.681 0.584 N22 6TM 39 6TM N30 N7 N 0 1 N N N -61.600 16.616 -1.134 3.522 1.931 -0.391 N30 6TM 40 6TM CL1 CL1 CL 0 0 N N N -66.836 14.205 2.175 10.858 -1.544 -0.415 CL1 6TM 41 6TM CL2 CL2 CL 0 0 N N N -66.909 13.582 -0.903 8.558 -2.829 1.258 CL2 6TM 42 6TM H1 H1 H 0 1 N N N -55.199 11.796 0.128 -3.748 4.881 0.689 H1 6TM 43 6TM H2 H2 H 0 1 N N N -57.438 10.953 -0.406 -1.592 6.063 0.649 H2 6TM 44 6TM H3 H3 H 0 1 N N N -59.284 12.515 -0.871 0.496 4.823 0.271 H3 6TM 45 6TM H4 H4 H 0 1 N N N -55.030 16.136 1.363 -3.900 0.716 0.133 H4 6TM 46 6TM H5 H5 H 0 1 N N N -55.191 20.984 -0.435 -2.175 -4.107 -0.697 H5 6TM 47 6TM H6 H6 H 0 1 N N N -55.513 20.257 1.822 -5.487 -0.278 0.155 H6 6TM 48 6TM H7 H7 H 0 1 N N N -52.904 19.914 3.197 -6.978 -2.435 -0.894 H7 6TM 49 6TM H8 H8 H 0 1 N N N -53.892 21.414 3.156 -6.803 -2.675 0.861 H8 6TM 50 6TM H9 H9 H 0 1 N N N -53.911 20.291 5.367 -7.763 -0.425 1.264 H9 6TM 51 6TM H10 H10 H 0 1 N N N -55.541 20.428 4.625 -7.938 -0.185 -0.491 H10 6TM 52 6TM H11 H11 H 0 1 N N N -55.574 18.123 4.046 -9.444 -2.151 -0.610 H11 6TM 53 6TM H12 H12 H 0 1 N N N -53.825 17.932 4.409 -9.269 -2.391 1.145 H12 6TM 54 6TM H13 H13 H 0 1 N N N -56.170 15.523 7.796 -12.799 0.402 1.409 H13 6TM 55 6TM H14 H14 H 0 1 N N N -54.865 16.549 8.481 -13.658 -0.726 0.312 H14 6TM 56 6TM H15 H15 H 0 1 N N N -59.896 17.744 -0.646 3.499 1.527 1.671 H15 6TM 57 6TM H16 H16 H 0 1 N N N -61.008 17.402 0.722 2.542 0.406 0.673 H16 6TM 58 6TM H17 H17 H 0 1 N N N -60.332 15.044 0.705 1.053 1.922 1.934 H17 6TM 59 6TM H18 H18 H 0 1 N N N -58.902 16.116 0.892 1.875 3.334 1.225 H18 6TM 60 6TM H19 H19 H 0 1 N N N -61.956 18.175 -2.502 5.203 1.488 -1.570 H19 6TM 61 6TM H20 H20 H 0 1 N N N -62.222 18.594 -0.776 4.557 0.119 -0.635 H20 6TM 62 6TM H21 H21 H 0 1 N N N -64.333 18.650 -1.685 5.968 2.562 0.530 H21 6TM 63 6TM H22 H22 H 0 1 N N N -64.036 17.225 -2.738 5.322 1.193 1.465 H22 6TM 64 6TM H23 H23 H 0 1 N N N -54.750 14.194 0.037 -3.832 2.447 0.363 H23 6TM 65 6TM H24 H24 H 0 1 N N N -64.037 17.936 0.951 7.937 2.296 -0.864 H24 6TM 66 6TM H25 H25 H 0 1 N N N -65.190 16.492 2.569 10.027 1.053 -1.245 H25 6TM 67 6TM H26 H26 H 0 1 N N N -65.374 15.484 -2.249 6.393 -0.981 1.386 H26 6TM 68 6TM H27 H27 H 0 1 N N N -56.409 18.213 8.735 -12.536 0.073 -1.581 H27 6TM 69 6TM H28 H28 H 0 1 N N N -57.646 17.265 7.841 -12.273 1.530 -0.578 H28 6TM 70 6TM H29 H29 H 0 1 N N N -55.617 16.069 5.587 -11.691 -1.680 1.905 H29 6TM 71 6TM H30 H30 H 0 1 N N N -53.992 16.252 6.332 -11.771 -2.225 0.200 H30 6TM 72 6TM H31 H31 H 0 1 N N N -56.387 19.584 6.881 -10.296 -0.394 -1.511 H31 6TM 73 6TM H32 H32 H 0 1 N N N -57.195 18.351 5.853 -10.026 1.082 -0.544 H32 6TM 74 6TM H33 H33 H 0 1 N N N -60.733 13.970 -1.500 1.683 3.744 -1.181 H33 6TM 75 6TM H34 H34 H 0 1 N N N -59.623 14.383 -2.850 0.726 2.624 -2.179 H34 6TM 76 6TM H35 H35 H 0 1 N N N -60.388 16.698 -2.844 2.350 0.816 -1.733 H35 6TM 77 6TM H36 H36 H 0 1 N N N -61.811 15.609 -2.962 3.172 2.228 -2.442 H36 6TM 78 6TM H37 H37 H 0 1 N N N -56.712 21.243 -2.474 0.347 -4.148 -0.953 H37 6TM 79 # # 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 6TM C29 C28 SING N N 1 6TM C29 N30 SING N N 2 6TM N13 N12 SING Y N 3 6TM N13 C14 DOUB Y N 4 6TM N12 C11 SING Y N 5 6TM C28 N27 SING N N 6 6TM C34 C33 SING N N 7 6TM C34 C35 SING N N 8 6TM C33 N30 SING N N 9 6TM C14 N15 SING Y N 10 6TM C14 C10 SING Y N 11 6TM N15 C7 DOUB Y N 12 6TM C40 C35 DOUB Y N 13 6TM C40 C39 SING Y N 14 6TM N30 C31 SING N N 15 6TM N27 C4 SING N N 16 6TM N27 C32 SING N N 17 6TM C11 C10 DOUB Y N 18 6TM CL2 C39 SING N N 19 6TM C35 C36 SING Y N 20 6TM C4 C3 DOUB Y N 21 6TM C4 C5 SING Y N 22 6TM C3 C2 SING Y N 23 6TM C10 C9 SING Y N 24 6TM C5 C7 SING N N 25 6TM C5 C6 DOUB Y N 26 6TM C7 C8 SING Y N 27 6TM C2 C1 DOUB Y N 28 6TM C39 C38 DOUB Y N 29 6TM C31 C32 SING N N 30 6TM C6 C1 SING Y N 31 6TM C9 C8 DOUB Y N 32 6TM C9 C16 SING N N 33 6TM C36 C37 DOUB Y N 34 6TM C38 C37 SING Y N 35 6TM C38 CL1 SING N N 36 6TM C16 O17 DOUB N N 37 6TM C16 N18 SING N N 38 6TM N18 C19 SING N N 39 6TM C19 C20 SING N N 40 6TM C20 C21 SING N N 41 6TM C21 N22 SING N N 42 6TM N22 C23 SING N N 43 6TM N22 C26 SING N N 44 6TM C23 C24 SING N N 45 6TM C26 C25 SING N N 46 6TM C24 C25 SING N N 47 6TM C1 H1 SING N N 48 6TM C2 H2 SING N N 49 6TM C3 H3 SING N N 50 6TM C8 H4 SING N N 51 6TM C11 H5 SING N N 52 6TM N18 H6 SING N N 53 6TM C19 H7 SING N N 54 6TM C19 H8 SING N N 55 6TM C20 H9 SING N N 56 6TM C20 H10 SING N N 57 6TM C21 H11 SING N N 58 6TM C21 H12 SING N N 59 6TM C24 H13 SING N N 60 6TM C24 H14 SING N N 61 6TM C31 H15 SING N N 62 6TM C31 H16 SING N N 63 6TM C32 H17 SING N N 64 6TM C32 H18 SING N N 65 6TM C33 H19 SING N N 66 6TM C33 H20 SING N N 67 6TM C34 H21 SING N N 68 6TM C34 H22 SING N N 69 6TM C6 H23 SING N N 70 6TM C36 H24 SING N N 71 6TM C37 H25 SING N N 72 6TM C40 H26 SING N N 73 6TM C25 H27 SING N N 74 6TM C25 H28 SING N N 75 6TM C23 H29 SING N N 76 6TM C23 H30 SING N N 77 6TM C26 H31 SING N N 78 6TM C26 H32 SING N N 79 6TM C28 H33 SING N N 80 6TM C28 H34 SING N N 81 6TM C29 H35 SING N N 82 6TM C29 H36 SING N N 83 6TM N12 H37 SING N N 84 # # 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 6TM InChI InChI 1.03 "InChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38)" 6TM InChIKey InChI 1.03 UYKVPOQVUKTFDL-UHFFFAOYSA-N 6TM SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl" 6TM SMILES CACTVS 3.385 "Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl" 6TM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)c2cc(c3c[nH]nc3n2)C(=O)NCCCN4CCCC4)N5CCN(CC5)CCc6ccc(c(c6)Cl)Cl" 6TM SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)c2cc(c3c[nH]nc3n2)C(=O)NCCCN4CCCC4)N5CCN(CC5)CCc6ccc(c(c6)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id 6TM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TM "Create component" 2016-06-21 RCSB 6TM "Initial release" 2016-12-07 RCSB 6TM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6TM _pdbx_chem_comp_synonyms.name AZ931 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##