data_Z7F # _chem_comp.id Z7F _chem_comp.name "trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H32 Cl F2 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-05 _chem_comp.pdbx_modified_date 2020-06-12 _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 644.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z7F _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 6XAE _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 Z7F C1 C1 C 0 1 Y N N -23.454 -9.159 -23.559 -3.316 -0.961 0.259 C1 Z7F 1 Z7F C2 C2 C 0 1 Y N N -23.287 -8.826 -24.892 -2.853 -0.741 -1.031 C2 Z7F 2 Z7F C3 C3 C 0 1 Y N N -23.825 -7.649 -25.374 -1.512 -0.521 -1.250 C3 Z7F 3 Z7F C4 C4 C 0 1 Y N N -24.515 -6.775 -24.545 -0.607 -0.515 -0.192 C4 Z7F 4 Z7F C5 C5 C 0 1 Y N N -24.657 -7.102 -23.191 -1.069 -0.733 1.087 C5 Z7F 5 Z7F C6 C6 C 0 1 Y N N -24.143 -8.305 -22.714 -2.420 -0.949 1.314 C6 Z7F 6 Z7F C7 C7 C 0 1 N N R -25.178 -5.516 -25.107 0.834 -0.270 -0.513 C7 Z7F 7 Z7F C8 C8 C 0 1 N N R -25.613 -4.461 -23.991 1.710 -0.087 0.736 C8 Z7F 8 Z7F C9 C9 C 0 1 N N N -25.044 -4.694 -22.595 1.276 -1.078 1.819 C9 Z7F 9 Z7F C10 C10 C 0 1 N N N -25.311 -6.143 -22.230 -0.141 -0.739 2.274 C10 Z7F 10 Z7F C11 C11 C 0 1 N N N -24.132 -4.770 -25.976 1.460 -1.519 -1.177 C11 Z7F 11 Z7F C12 C12 C 0 1 N N N -23.835 -3.457 -25.261 2.963 -1.354 -0.864 C12 Z7F 12 Z7F N1 N1 N 0 1 N N N -25.078 -3.199 -24.519 3.072 -0.459 0.298 N1 Z7F 13 Z7F S1 S1 S 0 1 N N N -26.620 -6.025 -26.114 0.989 1.176 -1.597 S1 Z7F 14 Z7F O1 O1 O 0 1 N N N -22.903 -10.245 -22.934 -4.638 -1.179 0.484 O1 Z7F 15 Z7F O2 O2 O 0 1 N N N -26.138 -6.871 -27.172 2.340 1.613 -1.654 O2 Z7F 16 Z7F O3 O3 O 0 1 N N N -27.337 -4.830 -26.469 0.227 0.995 -2.782 O3 Z7F 17 Z7F C13 C13 C 0 1 Y N N -27.661 -6.982 -25.067 0.152 2.464 -0.734 C13 Z7F 18 Z7F C14 C14 C 0 1 Y N N -28.534 -6.331 -24.214 -1.206 2.648 -0.916 C14 Z7F 19 Z7F C15 C15 C 0 1 Y N N -29.151 -7.038 -23.203 -1.863 3.658 -0.239 C15 Z7F 20 Z7F C16 C16 C 0 1 Y N N -28.885 -8.368 -23.087 -1.162 4.485 0.621 C16 Z7F 21 Z7F C17 C17 C 0 1 Y N N -28.078 -9.054 -23.953 0.198 4.300 0.803 C17 Z7F 22 Z7F C18 C18 C 0 1 Y N N -27.461 -8.348 -24.970 0.853 3.286 0.129 C18 Z7F 23 Z7F F1 F1 F 0 1 N N N -29.374 -9.024 -22.012 -1.803 5.473 1.283 F1 Z7F 24 Z7F C19 C19 C 0 1 N N N -21.960 -11.048 -23.659 -5.500 -1.176 -0.655 C19 Z7F 25 Z7F C20 C20 C 0 1 Y N N -22.728 -11.976 -24.573 -6.918 -1.433 -0.213 C20 Z7F 26 Z7F C21 C21 C 0 1 Y N N -22.367 -12.099 -25.903 -7.396 -2.730 -0.138 C21 Z7F 27 Z7F C22 C22 C 0 1 Y N N -22.927 -12.994 -26.777 -8.697 -2.965 0.273 C22 Z7F 28 Z7F C23 C23 C 0 1 Y N N -23.919 -13.834 -26.316 -9.517 -1.905 0.609 C23 Z7F 29 Z7F C24 C24 C 0 1 Y N N -24.320 -13.782 -25.000 -9.040 -0.609 0.533 C24 Z7F 30 Z7F C25 C25 C 0 1 Y N N -23.735 -12.868 -24.149 -7.741 -0.373 0.123 C25 Z7F 31 Z7F C26 C26 C 0 1 N N N -25.633 -2.012 -24.197 4.221 -0.047 0.868 C26 Z7F 32 Z7F O4 O4 O 0 1 N N N -26.767 -1.955 -23.745 4.191 0.618 1.881 O4 Z7F 33 Z7F C27 C27 C 0 1 N N N -24.835 -0.737 -24.469 5.544 -0.413 0.246 C27 Z7F 34 Z7F C28 C28 C 0 1 N N N -25.735 0.501 -24.430 6.589 0.643 0.613 C28 Z7F 35 Z7F C29 C29 C 0 1 N N N -24.928 1.770 -24.718 7.933 0.271 -0.019 C29 Z7F 36 Z7F C30 C30 C 0 1 N N N -23.756 1.939 -23.739 8.382 -1.094 0.504 C30 Z7F 37 Z7F C31 C31 C 0 1 N N N -22.899 0.666 -23.725 7.337 -2.150 0.137 C31 Z7F 38 Z7F C32 C32 C 0 1 N N N -23.735 -0.567 -23.424 5.994 -1.779 0.769 C32 Z7F 39 Z7F CL1 CL1 CL 0 0 N N N -24.242 -12.918 -22.497 -7.141 1.254 0.035 CL1 Z7F 40 Z7F F2 F2 F 0 1 N N N -21.355 -11.329 -26.356 -6.593 -3.766 -0.466 F2 Z7F 41 Z7F C33 C33 C 0 1 N N N -22.903 3.133 -24.114 9.705 -1.460 -0.118 C33 Z7F 42 Z7F O5 O5 O 0 1 N N N -21.679 3.096 -24.112 10.234 -0.706 -0.899 O5 Z7F 43 Z7F O6 O6 O 0 1 N N N -23.595 4.188 -24.482 10.295 -2.624 0.196 O6 Z7F 44 Z7F H1 H1 H 0 1 N N N -22.739 -9.483 -25.551 -3.544 -0.744 -1.862 H1 Z7F 45 Z7F H2 H2 H 0 1 N N N -23.706 -7.403 -26.419 -1.157 -0.351 -2.256 H2 Z7F 46 Z7F H3 H3 H 0 1 N N N -24.283 -8.574 -21.677 -2.775 -1.114 2.321 H3 Z7F 47 Z7F H4 H4 H 0 1 N N N -26.711 -4.426 -23.944 1.666 0.939 1.102 H4 Z7F 48 Z7F H6 H5 H 0 1 N N N -23.961 -4.500 -22.593 1.295 -2.090 1.414 H6 Z7F 49 Z7F H5 H6 H 0 1 N N N -25.537 -4.028 -21.872 1.956 -1.012 2.667 H5 Z7F 50 Z7F H8 H7 H 0 1 N N N -26.397 -6.317 -22.240 -0.145 0.244 2.743 H8 Z7F 51 Z7F H7 H8 H 0 1 N N N -24.919 -6.332 -21.220 -0.478 -1.485 2.994 H7 Z7F 52 Z7F H9 H9 H 0 1 N N N -24.541 -4.573 -26.978 1.070 -2.432 -0.727 H9 Z7F 53 Z7F H10 H10 H 0 1 N N N -23.215 -5.370 -26.066 1.286 -1.512 -2.253 H10 Z7F 54 Z7F H11 H11 H 0 1 N N N -22.980 -3.563 -24.577 3.401 -2.324 -0.627 H11 Z7F 55 Z7F H12 H12 H 0 1 N N N -23.630 -2.652 -25.982 3.474 -0.914 -1.720 H12 Z7F 56 Z7F H13 H13 H 0 1 N N N -28.731 -5.276 -24.339 -1.753 2.003 -1.588 H13 Z7F 57 Z7F H14 H14 H 0 1 N N N -29.829 -6.548 -22.520 -2.924 3.802 -0.382 H14 Z7F 58 Z7F H15 H15 H 0 1 N N N -27.927 -10.118 -23.845 0.747 4.944 1.474 H15 Z7F 59 Z7F H16 H16 H 0 1 N N N -26.829 -8.858 -25.682 1.913 3.138 0.274 H16 Z7F 60 Z7F H17 H17 H 0 1 N N N -21.355 -11.637 -22.955 -5.444 -0.207 -1.151 H17 Z7F 61 Z7F H18 H18 H 0 1 N N N -21.301 -10.400 -24.256 -5.188 -1.957 -1.349 H18 Z7F 62 Z7F H19 H19 H 0 1 N N N -22.598 -13.040 -27.805 -9.070 -3.977 0.332 H19 Z7F 63 Z7F H20 H20 H 0 1 N N N -24.384 -14.537 -26.991 -10.532 -2.089 0.930 H20 Z7F 64 Z7F H21 H21 H 0 1 N N N -25.086 -14.451 -24.637 -9.683 0.218 0.795 H21 Z7F 65 Z7F H22 H22 H 0 1 N N N -24.373 -0.811 -25.465 5.437 -0.456 -0.838 H22 Z7F 66 Z7F H23 H23 H 0 1 N N N -26.192 0.583 -23.433 6.270 1.616 0.240 H23 Z7F 67 Z7F H24 H24 H 0 1 N N N -26.525 0.396 -25.188 6.697 0.686 1.697 H24 Z7F 68 Z7F H26 H25 H 0 1 N N N -24.530 1.714 -25.742 7.825 0.228 -1.102 H26 Z7F 69 Z7F H25 H26 H 0 1 N N N -25.593 2.642 -24.630 8.677 1.023 0.243 H25 Z7F 70 Z7F H27 H27 H 0 1 N N N -24.164 2.097 -22.730 8.490 -1.051 1.588 H27 Z7F 71 Z7F H29 H28 H 0 1 N N N -22.425 0.544 -24.710 7.229 -2.193 -0.947 H29 Z7F 72 Z7F H28 H29 H 0 1 N N N -22.122 0.767 -22.953 7.657 -3.123 0.510 H28 Z7F 73 Z7F H30 H30 H 0 1 N N N -24.194 -0.459 -22.430 6.101 -1.735 1.852 H30 Z7F 74 Z7F H31 H31 H 0 1 N N N -23.086 -1.455 -23.434 5.249 -2.530 0.507 H31 Z7F 75 Z7F H32 H32 H 0 1 N N N -23.001 4.885 -24.735 11.143 -2.815 -0.228 H32 Z7F 76 # # 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 Z7F O2 S1 DOUB N N 1 Z7F C22 C23 DOUB Y N 2 Z7F C22 C21 SING Y N 3 Z7F O3 S1 DOUB N N 4 Z7F F2 C21 SING N N 5 Z7F C23 C24 SING Y N 6 Z7F S1 C7 SING N N 7 Z7F S1 C13 SING N N 8 Z7F C11 C12 SING N N 9 Z7F C11 C7 SING N N 10 Z7F C21 C20 DOUB Y N 11 Z7F C3 C2 DOUB Y N 12 Z7F C3 C4 SING Y N 13 Z7F C12 N1 SING N N 14 Z7F C7 C4 SING N N 15 Z7F C7 C8 SING N N 16 Z7F C13 C18 DOUB Y N 17 Z7F C13 C14 SING Y N 18 Z7F C24 C25 DOUB Y N 19 Z7F C18 C17 SING Y N 20 Z7F C2 C1 SING Y N 21 Z7F C29 C28 SING N N 22 Z7F C29 C30 SING N N 23 Z7F C20 C25 SING Y N 24 Z7F C20 C19 SING N N 25 Z7F C4 C5 DOUB Y N 26 Z7F N1 C26 SING N N 27 Z7F N1 C8 SING N N 28 Z7F O6 C33 SING N N 29 Z7F C27 C28 SING N N 30 Z7F C27 C26 SING N N 31 Z7F C27 C32 SING N N 32 Z7F C14 C15 DOUB Y N 33 Z7F C26 O4 DOUB N N 34 Z7F C25 CL1 SING N N 35 Z7F C33 O5 DOUB N N 36 Z7F C33 C30 SING N N 37 Z7F C8 C9 SING N N 38 Z7F C17 C16 DOUB Y N 39 Z7F C30 C31 SING N N 40 Z7F C31 C32 SING N N 41 Z7F C19 O1 SING N N 42 Z7F C1 O1 SING N N 43 Z7F C1 C6 DOUB Y N 44 Z7F C15 C16 SING Y N 45 Z7F C5 C6 SING Y N 46 Z7F C5 C10 SING N N 47 Z7F C16 F1 SING N N 48 Z7F C9 C10 SING N N 49 Z7F C2 H1 SING N N 50 Z7F C3 H2 SING N N 51 Z7F C6 H3 SING N N 52 Z7F C8 H4 SING N N 53 Z7F C9 H6 SING N N 54 Z7F C9 H5 SING N N 55 Z7F C10 H8 SING N N 56 Z7F C10 H7 SING N N 57 Z7F C11 H9 SING N N 58 Z7F C11 H10 SING N N 59 Z7F C12 H11 SING N N 60 Z7F C12 H12 SING N N 61 Z7F C14 H13 SING N N 62 Z7F C15 H14 SING N N 63 Z7F C17 H15 SING N N 64 Z7F C18 H16 SING N N 65 Z7F C19 H17 SING N N 66 Z7F C19 H18 SING N N 67 Z7F C22 H19 SING N N 68 Z7F C23 H20 SING N N 69 Z7F C24 H21 SING N N 70 Z7F C27 H22 SING N N 71 Z7F C28 H23 SING N N 72 Z7F C28 H24 SING N N 73 Z7F C29 H26 SING N N 74 Z7F C29 H25 SING N N 75 Z7F C30 H27 SING N N 76 Z7F C31 H29 SING N N 77 Z7F C31 H28 SING N N 78 Z7F C32 H30 SING N N 79 Z7F C32 H31 SING N N 80 Z7F O6 H32 SING N N 81 # # 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 Z7F SMILES ACDLabs 12.01 "c2(OCc1c(cccc1F)Cl)cc3c(cc2)C4(C(CC3)N(CC4)C(=O)C5CCC(CC5)C(=O)O)S(c6ccc(cc6)F)(=O)=O" Z7F InChI InChI 1.03 "InChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20-,21-,30-,33-/m1/s1" Z7F InChIKey InChI 1.03 MWCCYYVYYDJWMW-KYNBKCAXSA-N Z7F SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6" Z7F SMILES CACTVS 3.385 "OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6" Z7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)COc2ccc3c(c2)CC[C@@H]4[C@]3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F" Z7F SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)COc2ccc3c(c2)CCC4C3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F" # # 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 Z7F "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid" Z7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(3~{a}~{R},9~{b}~{R})-7-[(2-chloranyl-6-fluoranyl-phenyl)methoxy]-9~{b}-(4-fluorophenyl)sulfonyl-2,3~{a},4,5-tetrahydro-1~{H}-benzo[e]indol-3-yl]carbonyl]cyclohexane-1-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z7F "Create component" 2020-06-05 RCSB Z7F "Initial release" 2020-06-17 RCSB ##