data_P8T # _chem_comp.id P8T _chem_comp.name ;~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H28 Cl N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TW9 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 610.128 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P8T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6YQN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P8T C4 C1 C 0 1 N N N 32.807 14.757 -2.476 1.645 2.153 -0.277 C4 P8T 1 P8T C5 C2 C 0 1 N N N 32.538 13.943 -3.721 0.235 1.623 -0.213 C5 P8T 2 P8T N1 N1 N 0 1 Y N N 32.859 17.016 -0.653 4.112 3.097 -2.638 N1 P8T 3 P8T N2 N2 N 0 1 N N N 33.253 14.321 -4.803 -0.543 1.904 0.851 N2 P8T 4 P8T CL CL1 CL 0 0 N N N 25.881 18.115 -6.880 2.975 -6.380 -0.835 CL P8T 5 P8T C23 C3 C 0 1 Y N N 26.884 17.473 -5.616 3.007 -4.645 -0.778 C23 P8T 6 P8T C22 C4 C 0 1 Y N N 26.616 17.811 -4.310 4.131 -3.991 -0.303 C22 P8T 7 P8T C21 C5 C 0 1 Y N N 27.410 17.296 -3.304 4.162 -2.613 -0.255 C21 P8T 8 P8T C24 C6 C 0 1 Y N N 27.924 16.632 -5.940 1.910 -3.920 -1.213 C24 P8T 9 P8T C25 C7 C 0 1 Y N N 28.716 16.121 -4.927 1.930 -2.542 -1.170 C25 P8T 10 P8T C20 C8 C 0 1 Y N N 28.472 16.449 -3.597 3.058 -1.878 -0.687 C20 P8T 11 P8T C19 C9 C 0 1 N N N 29.365 15.951 -2.529 3.085 -0.398 -0.638 C19 P8T 12 P8T C26 C10 C 0 1 Y N N 28.795 15.823 -1.123 3.846 0.223 0.464 C26 P8T 13 P8T C31 C11 C 0 1 Y N N 29.469 16.284 -0.015 4.604 1.369 0.349 C31 P8T 14 P8T S S1 S 0 1 Y N N 28.556 16.088 1.439 5.381 1.739 1.822 S P8T 15 P8T C29 C12 C 0 1 Y N N 27.240 15.367 0.555 4.656 0.370 2.641 C29 P8T 16 P8T C30 C13 C 0 1 N N N 25.998 14.975 1.299 4.878 0.023 4.091 C30 P8T 17 P8T C27 C14 C 0 1 Y N N 27.505 15.268 -0.774 3.888 -0.317 1.813 C27 P8T 18 P8T C28 C15 C 0 1 N N N 26.576 14.573 -1.724 3.124 -1.547 2.229 C28 P8T 19 P8T N6 N3 N 0 1 Y N N 30.754 16.832 -0.047 4.689 2.137 -0.814 N6 P8T 20 P8T C2 C16 C 0 1 Y N N 31.754 16.332 -0.856 3.671 2.313 -1.697 C2 P8T 21 P8T N N4 N 0 1 Y N N 32.587 17.993 0.291 5.339 3.411 -2.403 N P8T 22 P8T C1 C17 C 0 1 Y N N 31.334 17.877 0.646 5.741 2.843 -1.294 C1 P8T 23 P8T C C18 C 0 1 N N N 30.633 18.739 1.629 7.109 2.953 -0.672 C P8T 24 P8T N5 N5 N 0 1 N N N 30.576 15.703 -2.868 2.440 0.233 -1.566 N5 P8T 25 P8T C3 C19 C 0 1 N N S 31.492 15.207 -1.831 2.305 1.691 -1.577 C3 P8T 26 P8T O O1 O 0 1 N N N 31.722 13.025 -3.725 -0.198 0.942 -1.118 O P8T 27 P8T H1 H1 H 0 1 N N N 33.371 14.143 -1.758 1.624 3.242 -0.246 H1 P8T 28 P8T H2 H2 H 0 1 N N N 33.400 15.644 -2.745 2.214 1.776 0.573 H2 P8T 29 P8T H3 H3 H 0 1 N N N 34.035 14.686 -5.309 -0.175 2.388 1.607 H3 P8T 30 P8T H5 H5 H 0 1 N N N 25.795 18.471 -4.074 4.985 -4.561 0.032 H5 P8T 31 P8T H6 H6 H 0 1 N N N 27.203 17.555 -2.276 5.039 -2.104 0.116 H6 P8T 32 P8T H7 H7 H 0 1 N N N 28.119 16.374 -6.971 1.038 -4.435 -1.587 H7 P8T 33 P8T H8 H8 H 0 1 N N N 29.534 15.459 -5.172 1.074 -1.977 -1.510 H8 P8T 34 P8T H9 H9 H 0 1 N N N 26.116 15.220 2.365 5.553 0.752 4.540 H9 P8T 35 P8T H10 H10 H 0 1 N N N 25.137 15.524 0.890 3.924 0.038 4.618 H10 P8T 36 P8T H11 H11 H 0 1 N N N 25.830 13.894 1.188 5.317 -0.972 4.163 H11 P8T 37 P8T H12 H12 H 0 1 N N N 26.825 13.502 -1.764 3.740 -2.431 2.060 H12 P8T 38 P8T H13 H13 H 0 1 N N N 25.539 14.696 -1.378 2.872 -1.478 3.287 H13 P8T 39 P8T H14 H14 H 0 1 N N N 26.682 15.011 -2.727 2.210 -1.624 1.641 H14 P8T 40 P8T H15 H15 H 0 1 N N N 31.331 19.496 2.017 7.747 2.157 -1.055 H15 P8T 41 P8T H16 H16 H 0 1 N N N 29.785 19.239 1.139 7.545 3.921 -0.921 H16 P8T 42 P8T H17 H17 H 0 1 N N N 30.263 18.121 2.460 7.024 2.861 0.411 H17 P8T 43 P8T H18 H18 H 0 1 N N N 31.038 14.357 -1.300 1.691 1.995 -2.425 H18 P8T 44 P8T C6 C20 C 0 1 Y N N ? ? ? -1.878 1.501 0.864 C6 P8T 45 P8T C7 C21 C 0 1 Y N N ? ? ? -2.479 1.129 2.063 C7 P8T 46 P8T C8 C22 C 0 1 Y N N ? ? ? -3.796 0.731 2.080 C8 P8T 47 P8T C9 C23 C 0 1 Y N N ? ? ? -4.531 0.700 0.891 C9 P8T 48 P8T C10 C24 C 0 1 Y N N ? ? ? -3.924 1.075 -0.311 C10 P8T 49 P8T C11 C25 C 0 1 Y N N ? ? ? -2.608 1.478 -0.320 C11 P8T 50 P8T C12 C26 C 0 1 N N N ? ? ? -5.943 0.273 0.905 C12 P8T 51 P8T N3 N6 N 0 1 N N N ? ? ? -6.650 0.245 -0.242 N3 P8T 52 P8T O1 O2 O 0 1 N N N ? ? ? -6.469 -0.053 1.952 O1 P8T 53 P8T C13 C27 C 0 1 Y N N ? ? ? -8.871 0.446 -1.188 C13 P8T 54 P8T C14 C28 C 0 1 Y N N ? ? ? -10.221 0.129 -1.157 C14 P8T 55 P8T C15 C29 C 0 1 Y N N ? ? ? -10.715 -0.694 -0.162 C15 P8T 56 P8T C16 C30 C 0 1 Y N N ? ? ? -9.866 -1.202 0.805 C16 P8T 57 P8T C17 C31 C 0 1 Y N N ? ? ? -8.520 -0.891 0.782 C17 P8T 58 P8T C18 C32 C 0 1 Y N N ? ? ? -8.014 -0.071 -0.216 C18 P8T 59 P8T N4 N7 N 0 1 N N N ? ? ? -8.369 1.278 -2.195 N4 P8T 60 P8T H4 H4 H 0 1 N N N ? ? ? -1.910 1.152 2.981 H4 P8T 61 P8T H19 H19 H 0 1 N N N ? ? ? -4.262 0.442 3.010 H19 P8T 62 P8T H20 H20 H 0 1 N N N ? ? ? -4.489 1.053 -1.231 H20 P8T 63 P8T H21 H21 H 0 1 N N N ? ? ? -2.138 1.767 -1.248 H21 P8T 64 P8T H22 H22 H 0 1 N N N ? ? ? -6.214 0.443 -1.086 H22 P8T 65 P8T H23 H23 H 0 1 N N N ? ? ? -10.886 0.524 -1.910 H23 P8T 66 P8T H24 H24 H 0 1 N N N ? ? ? -11.766 -0.939 -0.139 H24 P8T 67 P8T H25 H25 H 0 1 N N N ? ? ? -10.257 -1.844 1.581 H25 P8T 68 P8T H26 H26 H 0 1 N N N ? ? ? -7.860 -1.289 1.539 H26 P8T 69 P8T H27 H27 H 0 1 N N N ? ? ? -8.965 1.634 -2.872 H27 P8T 70 P8T H28 H28 H 0 1 N N N ? ? ? -7.424 1.499 -2.215 H28 P8T 71 # # 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 P8T CL C23 SING N N 1 P8T C24 C23 DOUB Y N 2 P8T C24 C25 SING Y N 3 P8T C23 C22 SING Y N 4 P8T C25 C20 DOUB Y N 5 P8T N2 C5 SING N N 6 P8T C22 C21 DOUB Y N 7 P8T O C5 DOUB N N 8 P8T C5 C4 SING N N 9 P8T C20 C21 SING Y N 10 P8T C20 C19 SING N N 11 P8T N5 C19 DOUB N N 12 P8T N5 C3 SING N N 13 P8T C19 C26 SING N N 14 P8T C4 C3 SING N N 15 P8T C3 C2 SING N N 16 P8T C28 C27 SING N N 17 P8T C26 C27 SING Y N 18 P8T C26 C31 DOUB Y N 19 P8T C2 N1 DOUB Y N 20 P8T C2 N6 SING Y N 21 P8T C27 C29 DOUB Y N 22 P8T N1 N SING Y N 23 P8T N6 C31 SING N N 24 P8T N6 C1 SING Y N 25 P8T C31 S SING Y N 26 P8T N C1 DOUB Y N 27 P8T C29 C30 SING N N 28 P8T C29 S SING Y N 29 P8T C1 C SING N N 30 P8T C4 H1 SING N N 31 P8T C4 H2 SING N N 32 P8T N2 H3 SING N N 33 P8T C22 H5 SING N N 34 P8T C21 H6 SING N N 35 P8T C24 H7 SING N N 36 P8T C25 H8 SING N N 37 P8T C30 H9 SING N N 38 P8T C30 H10 SING N N 39 P8T C30 H11 SING N N 40 P8T C28 H12 SING N N 41 P8T C28 H13 SING N N 42 P8T C28 H14 SING N N 43 P8T C H15 SING N N 44 P8T C H16 SING N N 45 P8T C H17 SING N N 46 P8T C3 H18 SING N N 47 P8T N2 C6 SING N N 48 P8T C6 C7 SING Y N 49 P8T C7 C8 DOUB Y N 50 P8T C8 C9 SING Y N 51 P8T C9 C10 DOUB Y N 52 P8T C10 C11 SING Y N 53 P8T C11 C6 DOUB Y N 54 P8T C9 C12 SING N N 55 P8T C12 N3 SING N N 56 P8T C12 O1 DOUB N N 57 P8T C13 C14 SING Y N 58 P8T C14 C15 DOUB Y N 59 P8T C15 C16 SING Y N 60 P8T C16 C17 DOUB Y N 61 P8T C17 C18 SING Y N 62 P8T C18 C13 DOUB Y N 63 P8T N3 C18 SING N N 64 P8T C13 N4 SING N N 65 P8T C7 H4 SING N N 66 P8T C8 H19 SING N N 67 P8T C10 H20 SING N N 68 P8T C11 H21 SING N N 69 P8T N3 H22 SING N N 70 P8T C14 H23 SING N N 71 P8T C15 H24 SING N N 72 P8T C16 H25 SING N N 73 P8T C17 H26 SING N N 74 P8T N4 H27 SING N N 75 P8T N4 H28 SING N N 76 # # 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 P8T InChI InChI 1.03 "InChI=1S/C32H28ClN7O2S/c1-17-18(2)43-32-28(17)29(20-8-12-22(33)13-9-20)36-26(30-39-38-19(3)40(30)32)16-27(41)35-23-14-10-21(11-15-23)31(42)37-25-7-5-4-6-24(25)34/h4-15,26H,16,34H2,1-3H3,(H,35,41)(H,37,42)/t26-/m0/s1" P8T InChIKey InChI 1.03 GGZYNJKDGRBRKG-SANMLTNESA-N P8T SMILES_CANONICAL CACTVS 3.385 "Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)N=C(c6ccc(Cl)cc6)c2c1C" P8T SMILES CACTVS 3.385 "Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)N=C(c6ccc(Cl)cc6)c2c1C" P8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)c6ccc(cc6)Cl)C" P8T SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)c6ccc(cc6)Cl)C" # _pdbx_chem_comp_identifier.comp_id P8T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P8T "Create component" 2020-04-17 PDBE P8T "Initial release" 2020-05-06 RCSB P8T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P8T _pdbx_chem_comp_synonyms.name TW9 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##