data_9LD # _chem_comp.id 9LD _chem_comp.name "ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2017-06-30 _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 536.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LD _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 5Q0Q _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 9LD N3 N1 N 0 1 Y N N -28.908 -4.037 -13.091 0.331 -3.210 -0.332 N3 9LD 1 9LD C7 C1 C 0 1 N N N -31.429 -3.518 -13.146 -0.866 -0.971 -0.398 C7 9LD 2 9LD C8 C2 C 0 1 Y N N -28.487 -4.298 -15.180 2.439 -2.572 -0.276 C8 9LD 3 9LD C10 C3 C 0 1 N N N -30.740 -3.925 -16.326 2.175 -0.022 -0.330 C10 9LD 4 9LD C13 C4 C 0 1 N N N -35.630 -0.755 -8.662 -6.324 2.290 0.491 C13 9LD 5 9LD C17 C5 C 0 1 Y N N -28.529 -3.997 -11.650 -0.793 -4.044 -0.354 C17 9LD 6 9LD C20 C6 C 0 1 Y N N -34.528 -1.254 -9.533 -5.076 1.506 0.554 C20 9LD 7 9LD C21 C7 C 0 1 Y N N -32.890 -5.362 -18.935 4.145 3.429 -0.083 C21 9LD 8 9LD C22 C8 C 0 1 Y N N -32.307 -7.439 -19.771 6.045 4.101 -1.174 C22 9LD 9 9LD C24 C9 C 0 1 Y N N -33.295 -6.684 -19.264 4.797 4.405 -0.816 C24 9LD 10 9LD C26 C10 C 0 1 Y N N -33.222 -0.762 -9.426 -4.944 0.472 1.486 C26 9LD 11 9LD C34 C11 C 0 1 N N N -35.228 0.528 -5.248 -7.660 5.099 -1.491 C34 9LD 12 9LD C33 C12 C 0 1 N N N -35.782 -0.397 -6.255 -7.704 4.015 -0.413 C33 9LD 13 9LD O28 O1 O 0 1 N N N -35.171 -0.070 -7.599 -6.449 3.286 -0.407 O28 9LD 14 9LD O23 O2 O 0 1 N N N -36.803 -0.940 -8.877 -7.239 2.037 1.250 O23 9LD 15 9LD C29 C13 C 0 1 Y N N -32.212 -1.241 -10.243 -3.779 -0.258 1.542 C29 9LD 16 9LD C25 C14 C 0 1 Y N N -32.485 -2.219 -11.194 -2.732 0.033 0.672 C25 9LD 17 9LD N11 N2 N 0 1 N N N -31.387 -2.719 -12.046 -1.554 -0.708 0.731 N11 9LD 18 9LD O19 O3 O 0 1 N N N -32.468 -3.960 -13.632 -1.226 -0.490 -1.456 O19 9LD 19 9LD C1 C15 C 0 1 Y N N -30.123 -3.836 -13.753 0.321 -1.838 -0.351 C1 9LD 20 9LD C2 C16 C 0 1 Y N N -29.866 -4.006 -15.115 1.631 -1.430 -0.318 C2 9LD 21 9LD N6 N3 N 0 1 N N N -29.906 -3.897 -17.561 3.613 -0.111 -0.017 N6 9LD 22 9LD C18 C17 C 0 1 N N N -28.806 -4.899 -17.544 4.416 -1.143 -0.687 C18 9LD 23 9LD C16 C18 C 0 1 N N N -27.782 -4.549 -16.473 3.948 -2.531 -0.231 C16 9LD 24 9LD N5 N4 N 0 1 Y N N -27.904 -4.321 -14.011 1.669 -3.626 -0.280 N5 9LD 25 9LD C31 C19 C 0 1 Y N N -29.445 -4.364 -10.665 -1.842 -3.776 -1.224 C31 9LD 26 9LD C36 C20 C 0 1 Y N N -29.072 -4.321 -9.326 -2.949 -4.601 -1.244 C36 9LD 27 9LD C37 C21 C 0 1 Y N N -27.799 -3.923 -8.963 -3.014 -5.693 -0.399 C37 9LD 28 9LD C35 C22 C 0 1 Y N N -26.884 -3.563 -9.937 -1.972 -5.963 0.469 C35 9LD 29 9LD C32 C23 C 0 1 Y N N -27.238 -3.597 -11.281 -0.859 -5.145 0.489 C32 9LD 30 9LD S4 S1 S 0 1 N N N -30.694 -3.707 -18.965 4.309 0.930 1.067 S4 9LD 31 9LD O14 O4 O 0 1 N N N -31.642 -2.653 -18.783 3.262 1.389 1.911 O14 9LD 32 9LD O15 O5 O 0 1 N N N -29.706 -3.590 -19.989 5.474 0.280 1.557 O15 9LD 33 9LD C9 C24 C 0 1 Y N N -31.565 -5.183 -19.226 4.866 2.333 0.159 C9 9LD 34 9LD S12 S2 S 0 1 Y N N -30.833 -6.590 -19.879 6.459 2.502 -0.568 S12 9LD 35 9LD C30 C25 C 0 1 Y N N -33.783 -2.718 -11.303 -2.859 1.061 -0.257 C30 9LD 36 9LD C27 C26 C 0 1 Y N N -34.790 -2.237 -10.484 -4.024 1.792 -0.322 C27 9LD 37 9LD H1 H1 H 0 1 N N N -31.346 -3.009 -16.276 2.037 0.421 -1.317 H1 9LD 38 9LD H2 H2 H 0 1 N N N -31.403 -4.802 -16.355 1.666 0.580 0.422 H2 9LD 39 9LD H3 H3 H 0 1 N N N -33.536 -4.606 -18.515 3.132 3.547 0.270 H3 9LD 40 9LD H4 H4 H 0 1 N N N -32.432 -8.468 -20.076 6.702 4.739 -1.746 H4 9LD 41 9LD H5 H5 H 0 1 N N N -34.302 -7.047 -19.120 4.330 5.343 -1.079 H5 9LD 42 9LD H6 H6 H 0 1 N N N -32.999 0.002 -8.696 -5.756 0.246 2.161 H6 9LD 43 9LD H7 H7 H 0 1 N N N -35.663 0.303 -4.263 -8.603 5.646 -1.495 H7 9LD 44 9LD H8 H8 H 0 1 N N N -34.136 0.408 -5.202 -6.841 5.787 -1.282 H8 9LD 45 9LD H9 H9 H 0 1 N N N -35.472 1.563 -5.528 -7.505 4.636 -2.466 H9 9LD 46 9LD H10 H10 H 0 1 N N N -36.874 -0.278 -6.306 -7.860 4.478 0.562 H10 9LD 47 9LD H11 H11 H 0 1 N N N -35.538 -1.434 -5.980 -8.523 3.327 -0.622 H11 9LD 48 9LD H12 H12 H 0 1 N N N -31.209 -0.854 -10.142 -3.676 -1.057 2.261 H12 9LD 49 9LD H13 H13 H 0 1 N N N -30.471 -2.425 -11.772 -1.228 -1.035 1.584 H13 9LD 50 9LD H14 H14 H 0 1 N N N -29.226 -5.894 -17.332 4.293 -1.055 -1.766 H14 9LD 51 9LD H15 H15 H 0 1 N N N -28.312 -4.911 -18.527 5.467 -1.012 -0.429 H15 9LD 52 9LD H16 H16 H 0 1 N N N -27.077 -5.385 -16.351 4.288 -2.715 0.788 H16 9LD 53 9LD H17 H17 H 0 1 N N N -27.231 -3.645 -16.773 4.354 -3.291 -0.898 H17 9LD 54 9LD H18 H18 H 0 1 N N N -30.440 -4.680 -10.941 -1.792 -2.922 -1.884 H18 9LD 55 9LD H19 H19 H 0 1 N N N -29.783 -4.601 -8.563 -3.765 -4.392 -1.920 H19 9LD 56 9LD H20 H20 H 0 1 N N N -27.519 -3.893 -7.920 -3.881 -6.337 -0.416 H20 9LD 57 9LD H21 H21 H 0 1 N N N -25.889 -3.254 -9.651 -2.026 -6.817 1.128 H21 9LD 58 9LD H22 H22 H 0 1 N N N -26.521 -3.316 -12.038 -0.043 -5.359 1.164 H22 9LD 59 9LD H23 H23 H 0 1 N N N -34.004 -3.485 -12.031 -2.045 1.285 -0.930 H23 9LD 60 9LD H24 H24 H 0 1 N N N -35.791 -2.629 -10.584 -4.123 2.590 -1.043 H24 9LD 61 # 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 9LD O15 S4 DOUB N N 1 9LD S12 C22 SING Y N 2 9LD S12 C9 SING Y N 3 9LD C22 C24 DOUB Y N 4 9LD C24 C21 SING Y N 5 9LD C9 S4 SING N N 6 9LD C9 C21 DOUB Y N 7 9LD S4 O14 DOUB N N 8 9LD S4 N6 SING N N 9 9LD N6 C18 SING N N 10 9LD N6 C10 SING N N 11 9LD C18 C16 SING N N 12 9LD C16 C8 SING N N 13 9LD C10 C2 SING N N 14 9LD C8 C2 SING Y N 15 9LD C8 N5 DOUB Y N 16 9LD C2 C1 DOUB Y N 17 9LD N5 N3 SING Y N 18 9LD C1 C7 SING N N 19 9LD C1 N3 SING Y N 20 9LD O19 C7 DOUB N N 21 9LD C7 N11 SING N N 22 9LD N3 C17 SING N N 23 9LD N11 C25 SING N N 24 9LD C17 C32 DOUB Y N 25 9LD C17 C31 SING Y N 26 9LD C30 C25 DOUB Y N 27 9LD C30 C27 SING Y N 28 9LD C32 C35 SING Y N 29 9LD C25 C29 SING Y N 30 9LD C31 C36 DOUB Y N 31 9LD C27 C20 DOUB Y N 32 9LD C29 C26 DOUB Y N 33 9LD C35 C37 DOUB Y N 34 9LD C20 C26 SING Y N 35 9LD C20 C13 SING N N 36 9LD C36 C37 SING Y N 37 9LD O23 C13 DOUB N N 38 9LD C13 O28 SING N N 39 9LD O28 C33 SING N N 40 9LD C33 C34 SING N N 41 9LD C10 H1 SING N N 42 9LD C10 H2 SING N N 43 9LD C21 H3 SING N N 44 9LD C22 H4 SING N N 45 9LD C24 H5 SING N N 46 9LD C26 H6 SING N N 47 9LD C34 H7 SING N N 48 9LD C34 H8 SING N N 49 9LD C34 H9 SING N N 50 9LD C33 H10 SING N N 51 9LD C33 H11 SING N N 52 9LD C29 H12 SING N N 53 9LD N11 H13 SING N N 54 9LD C18 H14 SING N N 55 9LD C18 H15 SING N N 56 9LD C16 H16 SING N N 57 9LD C16 H17 SING N N 58 9LD C31 H18 SING N N 59 9LD C36 H19 SING N N 60 9LD C37 H20 SING N N 61 9LD C35 H21 SING N N 62 9LD C32 H22 SING N N 63 9LD C30 H23 SING N N 64 9LD C27 H24 SING N N 65 # 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 9LD SMILES ACDLabs 12.01 "n3(c1ccccc1)c(C(Nc2ccc(C(OCC)=O)cc2)=O)c4c(n3)CCN(C4)S(=O)(=O)c5cccs5" 9LD InChI InChI 1.03 "InChI=1S/C26H24N4O5S2/c1-2-35-26(32)18-10-12-19(13-11-18)27-25(31)24-21-17-29(37(33,34)23-9-6-16-36-23)15-14-22(21)28-30(24)20-7-4-3-5-8-20/h3-13,16H,2,14-15,17H2,1H3,(H,27,31)" 9LD InChIKey InChI 1.03 XNXCVMCHZZGPLW-UHFFFAOYSA-N 9LD SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1ccc(NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc4)c5ccccc5)cc1" 9LD SMILES CACTVS 3.385 "CCOC(=O)c1ccc(NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc4)c5ccccc5)cc1" 9LD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc4)CCN(C3)S(=O)(=O)c5cccs5" 9LD SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc4)CCN(C3)S(=O)(=O)c5cccs5" # 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 9LD "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate" 9LD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 4-[(2-phenyl-5-thiophen-2-ylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl)carbonylamino]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9LD "Create component" 2017-05-19 RCSB 9LD "Initial release" 2017-07-05 RCSB #