data_J18 # _chem_comp.id J18 _chem_comp.name "[(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H33 F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-04 _chem_comp.pdbx_modified_date 2019-03-29 _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 558.655 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J18 _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 6BYZ _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 J18 C20 C1 C 0 1 Y N N 106.459 -48.554 43.647 -4.365 -0.553 0.021 C20 J18 1 J18 C21 C2 C 0 1 Y N N 106.424 -48.396 45.045 -5.718 -1.161 -0.022 C21 J18 2 J18 C22 C3 C 0 1 Y N N 105.474 -47.574 45.701 -6.850 -0.356 0.088 C22 J18 3 J18 C23 C4 C 0 1 N N N 104.488 -46.878 44.986 -6.704 1.135 0.251 C23 J18 4 J18 C24 C5 C 0 1 Y N N 105.518 -47.449 47.099 -8.106 -0.927 0.047 C24 J18 5 J18 C25 C6 C 0 1 N N N 104.618 -46.668 47.828 -9.332 -0.058 0.167 C25 J18 6 J18 C26 C7 C 0 1 Y N N 106.485 -48.131 47.829 -8.242 -2.295 -0.103 C26 J18 7 J18 C27 C8 C 0 1 Y N N 107.418 -48.936 47.187 -7.122 -3.099 -0.213 C27 J18 8 J18 C28 C9 C 0 1 Y N N 107.385 -49.059 45.800 -5.861 -2.538 -0.179 C28 J18 9 J18 C29 C10 C 0 1 Y N N 107.438 -47.916 42.884 -3.393 -1.069 0.874 C29 J18 10 J18 C11 C11 C 0 1 Y N N 113.368 -51.324 36.241 6.674 -1.894 1.309 C11 J18 11 J18 C01 C12 C 0 1 N N N 104.823 -47.574 38.129 -0.329 3.496 1.344 C01 J18 12 J18 C02 C13 C 0 1 N N S 105.174 -48.905 38.790 -0.468 2.751 0.015 C02 J18 13 J18 C03 C14 C 0 1 N N N 104.591 -50.803 37.394 1.423 3.312 -1.625 C03 J18 14 J18 C04 C15 C 0 1 N N N 104.908 -52.062 36.546 2.694 3.848 -0.991 C04 J18 15 J18 C05 C16 C 0 1 N N N 106.176 -52.692 37.035 3.590 2.649 -0.566 C05 J18 16 J18 C06 C17 C 0 1 N N N 107.260 -51.830 36.395 2.884 1.784 0.484 C06 J18 17 J18 C07 C18 C 0 1 Y N N 110.948 -52.403 37.115 4.010 -1.201 1.049 C07 J18 18 J18 C08 C19 C 0 1 Y N N 112.088 -53.230 37.033 4.724 -1.627 -0.055 C08 J18 19 J18 C09 C20 C 0 1 N N N 112.095 -54.605 37.368 4.051 -1.712 -1.401 C09 J18 20 J18 C10 C21 C 0 1 Y N N 113.286 -52.663 36.591 6.056 -1.973 0.075 C10 J18 21 J18 C12 C22 C 0 1 Y N N 112.255 -50.521 36.321 5.959 -1.468 2.413 C12 J18 22 J18 C13 C23 C 0 1 Y N N 111.061 -51.059 36.756 4.627 -1.122 2.283 C13 J18 23 J18 C14 C24 C 0 1 N N N 108.120 -50.654 38.400 1.570 0.416 -1.349 C14 J18 24 J18 C15 C25 C 0 1 N N R 106.639 -50.361 38.858 0.243 1.220 -1.200 C15 J18 25 J18 C16 C26 C 0 1 N N S 106.582 -48.940 39.409 -0.468 1.200 0.144 C16 J18 26 J18 C17 C27 C 0 1 Y N N 106.566 -48.808 40.827 -1.842 0.582 0.101 C17 J18 27 J18 C18 C28 C 0 1 Y N N 105.587 -49.446 41.599 -2.801 1.096 -0.753 C18 J18 28 J18 C19 C29 C 0 1 Y N N 105.528 -49.332 42.981 -4.061 0.534 -0.797 C19 J18 29 J18 C30 C30 C 0 1 Y N N 107.501 -48.029 41.492 -2.136 -0.500 0.910 C30 J18 30 J18 F01 F1 F 0 1 N N N 113.375 -55.096 37.313 3.610 -0.441 -1.783 F01 J18 31 J18 F02 F2 F 0 1 N N N 111.626 -54.787 38.600 4.961 -2.195 -2.348 F02 J18 32 J18 F03 F3 F 0 1 N N N 111.357 -55.286 36.515 2.957 -2.580 -1.321 F03 J18 33 J18 N01 N1 N 0 1 N N N 105.688 -49.861 37.810 0.774 2.505 -0.658 N01 J18 34 J18 N02 N2 N 0 1 N N N 108.416 -51.595 37.274 2.249 0.591 -0.075 N02 J18 35 J18 O01 O1 O 0 1 N N N 105.269 -46.482 38.940 -0.375 4.905 1.108 O01 J18 36 J18 O02 O2 O 0 1 N N N 108.691 -54.099 36.892 1.695 -1.804 0.146 O02 J18 37 J18 O03 O3 O 0 1 N N N 109.186 -53.149 39.181 1.875 -0.355 2.174 O03 J18 38 J18 S01 S1 S 0 1 N N N 109.242 -52.895 37.667 2.312 -0.758 0.884 S01 J18 39 J18 H24 H1 H 0 1 N N N 103.591 -47.507 44.891 -6.687 1.608 -0.730 H24 J18 40 J18 H25 H2 H 0 1 N N N 104.232 -45.952 45.522 -7.545 1.522 0.827 H25 J18 41 J18 H23 H3 H 0 1 N N N 104.869 -46.629 43.985 -5.774 1.353 0.776 H23 J18 42 J18 H26 H4 H 0 1 N N N 103.746 -47.277 48.108 -9.646 0.265 -0.826 H26 J18 43 J18 H27 H5 H 0 1 N N N 105.111 -46.294 48.738 -10.136 -0.626 0.635 H27 J18 44 J18 H28 H6 H 0 1 N N N 104.289 -45.818 47.213 -9.100 0.815 0.777 H28 J18 45 J18 H29 H7 H 0 1 N N N 106.511 -48.034 48.904 -9.227 -2.738 -0.135 H29 J18 46 J18 H3A H8 H 0 1 N N N 108.165 -49.464 47.761 -7.233 -4.167 -0.331 H3A J18 47 J18 H3B H9 H 0 1 N N N 108.117 -49.679 45.303 -4.987 -3.166 -0.269 H3B J18 48 J18 H3C H10 H 0 1 N N N 108.176 -47.311 43.389 -3.622 -1.914 1.507 H3C J18 49 J18 H11 H11 H 0 1 N N N 114.308 -50.911 35.905 7.713 -2.169 1.411 H11 J18 50 J18 H01 H12 H 0 1 N N N 105.311 -47.518 37.145 -1.147 3.212 2.007 H01 J18 51 J18 H02 H13 H 0 1 N N N 103.732 -47.509 38.001 0.622 3.236 1.809 H02 J18 52 J18 H03 H14 H 0 1 N N N 104.388 -49.295 39.454 -1.256 3.149 -0.624 H03 J18 53 J18 H05 H15 H 0 1 N N N 103.869 -50.208 36.816 0.775 4.140 -1.912 H05 J18 54 J18 H04 H16 H 0 1 N N N 104.115 -51.159 38.319 1.669 2.714 -2.502 H04 J18 55 J18 H07 H17 H 0 1 N N N 105.026 -51.773 35.491 3.229 4.465 -1.713 H07 J18 56 J18 H06 H18 H 0 1 N N N 104.082 -52.783 36.638 2.441 4.444 -0.115 H06 J18 57 J18 H09 H19 H 0 1 N N N 106.253 -53.737 36.699 3.812 2.039 -1.441 H09 J18 58 J18 H08 H20 H 0 1 N N N 106.238 -52.654 38.133 4.522 3.029 -0.148 H08 J18 59 J18 H1B H21 H 0 1 N N N 107.613 -52.334 35.483 3.616 1.474 1.230 H1B J18 60 J18 H1A H22 H 0 1 N N N 106.820 -50.857 36.130 2.122 2.387 0.977 H1A J18 61 J18 H10 H23 H 0 1 N N N 114.168 -53.282 36.520 6.614 -2.306 -0.788 H10 J18 62 J18 H12 H24 H 0 1 N N N 112.315 -49.478 36.046 6.442 -1.406 3.377 H12 J18 63 J18 H13 H25 H 0 1 N N N 110.191 -50.423 36.820 4.069 -0.789 3.146 H13 J18 64 J18 H14 H26 H 0 1 N N N 108.646 -51.049 39.282 1.357 -0.638 -1.525 H14 J18 65 J18 H31 H27 H 0 1 N N N 108.556 -49.684 38.117 2.171 0.823 -2.162 H31 J18 66 J18 H15 H28 H 0 1 N N N 106.226 -51.127 39.530 -0.394 1.238 -2.085 H15 J18 67 J18 H16 H29 H 0 1 N N N 107.281 -48.261 38.899 0.146 0.825 0.963 H16 J18 68 J18 H18 H30 H 0 1 N N N 104.847 -50.052 41.098 -2.564 1.938 -1.386 H18 J18 69 J18 H19 H31 H 0 1 N N N 104.758 -49.849 43.535 -4.810 0.936 -1.464 H19 J18 70 J18 H30 H32 H 0 1 N N N 108.272 -47.514 40.939 -1.383 -0.897 1.575 H30 J18 71 J18 H32 H34 H 0 1 N N N 105.045 -45.661 38.518 -0.293 5.440 1.909 H32 J18 72 # # 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 J18 C11 C12 DOUB Y N 1 J18 C11 C10 SING Y N 2 J18 C12 C13 SING Y N 3 J18 C06 C05 SING N N 4 J18 C06 N02 SING N N 5 J18 F03 C09 SING N N 6 J18 C04 C05 SING N N 7 J18 C04 C03 SING N N 8 J18 C10 C08 DOUB Y N 9 J18 C13 C07 DOUB Y N 10 J18 O02 S01 DOUB N N 11 J18 C08 C07 SING Y N 12 J18 C08 C09 SING N N 13 J18 C07 S01 SING N N 14 J18 N02 S01 SING N N 15 J18 N02 C14 SING N N 16 J18 F01 C09 SING N N 17 J18 C09 F02 SING N N 18 J18 C03 N01 SING N N 19 J18 S01 O03 DOUB N N 20 J18 N01 C02 SING N N 21 J18 N01 C15 SING N N 22 J18 C01 C02 SING N N 23 J18 C01 O01 SING N N 24 J18 C14 C15 SING N N 25 J18 C02 C16 SING N N 26 J18 C15 C16 SING N N 27 J18 C16 C17 SING N N 28 J18 C17 C30 DOUB Y N 29 J18 C17 C18 SING Y N 30 J18 C30 C29 SING Y N 31 J18 C18 C19 DOUB Y N 32 J18 C29 C20 DOUB Y N 33 J18 C19 C20 SING Y N 34 J18 C20 C21 SING N N 35 J18 C23 C22 SING N N 36 J18 C21 C22 DOUB Y N 37 J18 C21 C28 SING Y N 38 J18 C22 C24 SING Y N 39 J18 C28 C27 DOUB Y N 40 J18 C24 C25 SING N N 41 J18 C24 C26 DOUB Y N 42 J18 C27 C26 SING Y N 43 J18 C23 H24 SING N N 44 J18 C23 H25 SING N N 45 J18 C23 H23 SING N N 46 J18 C25 H26 SING N N 47 J18 C25 H27 SING N N 48 J18 C25 H28 SING N N 49 J18 C26 H29 SING N N 50 J18 C27 H3A SING N N 51 J18 C28 H3B SING N N 52 J18 C29 H3C SING N N 53 J18 C11 H11 SING N N 54 J18 C01 H01 SING N N 55 J18 C01 H02 SING N N 56 J18 C02 H03 SING N N 57 J18 C03 H05 SING N N 58 J18 C03 H04 SING N N 59 J18 C04 H07 SING N N 60 J18 C04 H06 SING N N 61 J18 C05 H09 SING N N 62 J18 C05 H08 SING N N 63 J18 C06 H1B SING N N 64 J18 C06 H1A SING N N 65 J18 C10 H10 SING N N 66 J18 C12 H12 SING N N 67 J18 C13 H13 SING N N 68 J18 C14 H14 SING N N 69 J18 C14 H31 SING N N 70 J18 C15 H15 SING N N 71 J18 C16 H16 SING N N 72 J18 C18 H18 SING N N 73 J18 C19 H19 SING N N 74 J18 C30 H30 SING N N 75 J18 O01 H32 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 J18 SMILES ACDLabs 12.01 "c5(c1c(c(C)ccc1)C)ccc(C2C(CO)N3CCCCN(CC23)S(c4c(C(F)(F)F)cccc4)(=O)=O)cc5" J18 InChI InChI 1.03 "InChI=1S/C30H33F3N2O3S/c1-20-8-7-9-24(21(20)2)22-12-14-23(15-13-22)29-26-18-34(16-5-6-17-35(26)27(29)19-36)39(37,38)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,26-27,29,36H,5-6,16-19H2,1-2H3/t26-,27+,29-/m0/s1" J18 InChIKey InChI 1.03 OOPXWKPIZJCPGQ-GKRYNVPLSA-N J18 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1C)c2ccc(cc2)[C@@H]3[C@@H](CO)N4CCCCN(C[C@@H]34)[S](=O)(=O)c5ccccc5C(F)(F)F" J18 SMILES CACTVS 3.385 "Cc1cccc(c1C)c2ccc(cc2)[CH]3[CH](CO)N4CCCCN(C[CH]34)[S](=O)(=O)c5ccccc5C(F)(F)F" J18 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)c5ccccc5C(F)(F)F" J18 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=O)c5ccccc5C(F)(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 J18 "SYSTEMATIC NAME" ACDLabs 12.01 "[(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol" J18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(8~{R},9~{S},10~{S})-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J18 "Create component" 2018-01-04 RCSB J18 "Initial release" 2019-04-03 RCSB ##