data_9G7 # _chem_comp.id 9G7 _chem_comp.name ;methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H44 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-09 _chem_comp.pdbx_modified_date 2017-10-13 _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 553.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9G7 _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 5VPM _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 9G7 C10 C1 C 0 1 Y N N 34.124 -9.281 -14.965 1.510 -1.571 3.118 C10 9G7 1 9G7 C13 C2 C 0 1 Y N N 33.573 -8.591 -17.152 1.918 0.713 3.714 C13 9G7 2 9G7 C15 C3 C 0 1 Y N N 31.810 -8.913 -15.512 1.229 0.179 1.483 C15 9G7 3 9G7 C20 C4 C 0 1 N N N 30.453 -5.475 -13.181 4.378 1.842 -0.967 C20 9G7 4 9G7 C22 C5 C 0 1 N N N 28.393 -4.181 -13.405 6.773 1.824 -1.412 C22 9G7 5 9G7 C26 C6 C 0 1 N N R 29.680 -10.307 -14.904 -0.477 1.321 0.093 C26 9G7 6 9G7 C28 C7 C 0 1 N N N 30.030 -11.404 -15.905 -0.395 2.584 0.955 C28 9G7 7 9G7 C01 C8 C 0 1 N N N 30.933 -7.255 -9.579 2.499 -3.506 -3.192 C01 9G7 8 9G7 C02 C9 C 0 1 N N N 32.245 -8.012 -9.673 2.451 -4.282 -1.875 C02 9G7 9 9G7 C03 C10 C 0 1 Y N N 32.292 -9.077 -10.766 1.406 -3.678 -0.973 C03 9G7 10 9G7 C04 C11 C 0 1 Y N N 32.140 -10.420 -10.453 0.083 -4.066 -1.092 C04 9G7 11 9G7 C05 C12 C 0 1 Y N N 32.190 -11.387 -11.444 -0.881 -3.516 -0.268 C05 9G7 12 9G7 C06 C13 C 0 1 Y N N 32.401 -11.024 -12.768 -0.528 -2.576 0.679 C06 9G7 13 9G7 C07 C14 C 0 1 Y N N 32.535 -9.678 -13.123 0.802 -2.181 0.804 C07 9G7 14 9G7 C08 C15 C 0 1 Y N N 32.502 -8.721 -12.104 1.771 -2.743 -0.026 C08 9G7 15 9G7 C09 C16 C 0 1 Y N N 32.796 -9.279 -14.546 1.187 -1.172 1.820 C09 9G7 16 9G7 F11 F1 F 0 1 N N N 35.070 -9.627 -14.062 1.472 -2.880 3.453 F11 9G7 17 9G7 C12 C17 C 0 1 Y N N 34.532 -8.951 -16.228 1.874 -0.626 4.058 C12 9G7 18 9G7 C14 C18 C 0 1 Y N N 32.232 -8.569 -16.802 1.599 1.114 2.430 C14 9G7 19 9G7 C16 C19 C 0 1 N N S 30.300 -8.856 -15.170 0.882 0.619 0.084 C16 9G7 20 9G7 O17 O1 O 0 1 N N N 29.591 -8.589 -16.384 0.822 -0.523 -0.773 O17 9G7 21 9G7 C18 C20 C 0 1 N N N 29.922 -7.745 -14.164 1.952 1.585 -0.427 C18 9G7 22 9G7 C19 C21 C 0 1 N N N 30.584 -6.383 -14.385 3.307 0.876 -0.455 C19 9G7 23 9G7 N21 N1 N 0 1 N N N 29.065 -5.192 -12.839 5.676 1.163 -0.993 N21 9G7 24 9G7 O23 O2 O 0 1 N N N 28.907 -3.253 -13.988 6.686 2.983 -1.767 O23 9G7 25 9G7 O24 O3 O 0 1 N N N 27.073 -4.325 -13.232 7.966 1.200 -1.437 O24 9G7 26 9G7 C25 C22 C 0 1 N N N 26.253 -3.211 -13.676 9.105 1.973 -1.899 C25 9G7 27 9G7 C29 C23 C 0 1 N N N 29.490 -12.760 -15.446 -1.745 3.305 0.937 C29 9G7 28 9G7 C30 C24 C 0 1 N N N 27.986 -12.709 -15.210 -2.818 2.385 1.528 C30 9G7 29 9G7 N31 N2 N 0 1 N N N 27.608 -11.595 -14.264 -2.805 1.111 0.796 N31 9G7 30 9G7 C32 C25 C 0 1 N N N 28.092 -10.323 -14.826 -1.536 0.380 0.674 C32 9G7 31 9G7 C33 C26 C 0 1 N N N 26.921 -11.811 -13.099 -3.935 0.623 0.247 C33 9G7 32 9G7 O34 O4 O 0 1 N N N 26.571 -12.935 -12.765 -3.910 -0.430 -0.355 O34 9G7 33 9G7 C35 C27 C 0 1 N N N 26.550 -10.626 -12.209 -5.228 1.385 0.380 C35 9G7 34 9G7 C36 C28 C 0 1 N N N 26.961 -10.753 -10.743 -6.347 0.618 -0.327 C36 9G7 35 9G7 C37 C29 C 0 1 N N N 28.394 -10.278 -10.528 -7.683 1.326 -0.087 C37 9G7 36 9G7 C38 C30 C 0 1 N N N 28.762 -10.137 -9.063 -8.789 0.589 -0.846 C38 9G7 37 9G7 N39 N3 N 0 1 N N N 27.824 -9.237 -8.370 -8.473 0.575 -2.281 N39 9G7 38 9G7 C40 C31 C 0 1 N N N 26.522 -9.790 -8.372 -7.218 -0.141 -2.541 C40 9G7 39 9G7 C41 C32 C 0 1 N N N 26.006 -9.943 -9.827 -6.065 0.574 -1.832 C41 9G7 40 9G7 H1 H1 H 0 1 N N N 33.869 -8.324 -18.156 2.207 1.448 4.451 H1 9G7 41 9G7 H2 H2 H 0 1 N N N 30.936 -5.960 -12.320 4.119 2.171 -1.973 H2 9G7 42 9G7 H3 H3 H 0 1 N N N 30.962 -4.525 -13.400 4.433 2.706 -0.305 H3 9G7 43 9G7 H4 H4 H 0 1 N N N 30.048 -10.630 -13.919 -0.753 1.594 -0.926 H4 9G7 44 9G7 H5 H5 H 0 1 N N N 31.124 -11.467 -16.002 -0.144 2.309 1.979 H5 9G7 45 9G7 H6 H6 H 0 1 N N N 29.590 -11.154 -16.881 0.375 3.245 0.557 H6 9G7 46 9G7 H7 H7 H 0 1 N N N 30.994 -6.514 -8.768 2.835 -2.487 -3.001 H7 9G7 47 9G7 H8 H8 H 0 1 N N N 30.737 -6.741 -10.532 3.191 -3.995 -3.877 H8 9G7 48 9G7 H9 H9 H 0 1 N N N 30.116 -7.961 -9.369 1.504 -3.483 -3.637 H9 9G7 49 9G7 H10 H10 H 0 1 N N N 32.426 -8.505 -8.706 2.199 -5.324 -2.076 H10 9G7 50 9G7 H11 H11 H 0 1 N N N 33.047 -7.285 -9.869 3.425 -4.232 -1.388 H11 9G7 51 9G7 H12 H12 H 0 1 N N N 31.981 -10.715 -9.426 -0.197 -4.801 -1.832 H12 9G7 52 9G7 H13 H13 H 0 1 N N N 32.064 -12.428 -11.186 -1.912 -3.822 -0.366 H13 9G7 53 9G7 H14 H14 H 0 1 N N N 32.462 -11.787 -13.529 -1.283 -2.146 1.322 H14 9G7 54 9G7 H15 H15 H 0 1 N N N 32.642 -7.680 -12.355 2.803 -2.441 0.067 H15 9G7 55 9G7 H16 H16 H 0 1 N N N 35.578 -8.972 -16.495 2.125 -0.933 5.063 H16 9G7 56 9G7 H17 H17 H 0 1 N N N 31.498 -8.281 -17.539 1.635 2.161 2.167 H17 9G7 57 9G7 H18 H18 H 0 1 N N N 28.659 -8.548 -16.205 0.603 -0.315 -1.691 H18 9G7 58 9G7 H19 H19 H 0 1 N N N 28.833 -7.601 -14.215 1.693 1.914 -1.434 H19 9G7 59 9G7 H20 H20 H 0 1 N N N 30.199 -8.094 -13.158 2.007 2.449 0.235 H20 9G7 60 9G7 H21 H21 H 0 1 N N N 31.652 -6.540 -14.595 3.252 0.012 -1.117 H21 9G7 61 9G7 H22 H22 H 0 1 N N N 30.108 -5.895 -15.249 3.566 0.547 0.551 H22 9G7 62 9G7 H23 H23 H 0 1 N N N 28.602 -5.767 -12.164 5.745 0.238 -0.710 H23 9G7 63 9G7 H24 H24 H 0 1 N N N 25.193 -3.437 -13.487 8.927 2.306 -2.922 H24 9G7 64 9G7 H25 H25 H 0 1 N N N 26.539 -2.303 -13.125 9.242 2.841 -1.253 H25 9G7 65 9G7 H26 H26 H 0 1 N N N 26.407 -3.049 -14.753 10.001 1.353 -1.869 H26 9G7 66 9G7 H27 H27 H 0 1 N N N 29.705 -13.511 -16.220 -1.679 4.216 1.531 H27 9G7 67 9G7 H28 H28 H 0 1 N N N 29.990 -13.045 -14.509 -2.008 3.558 -0.090 H28 9G7 68 9G7 H29 H29 H 0 1 N N N 27.479 -12.547 -16.173 -2.604 2.204 2.581 H29 9G7 69 9G7 H30 H30 H 0 1 N N N 27.660 -13.668 -14.781 -3.797 2.854 1.427 H30 9G7 70 9G7 H31 H31 H 0 1 N N N 27.754 -9.494 -14.186 -1.670 -0.475 0.011 H31 9G7 71 9G7 H32 H32 H 0 1 N N N 27.680 -10.196 -15.838 -1.218 0.035 1.658 H32 9G7 72 9G7 H33 H33 H 0 1 N N N 27.034 -9.728 -12.620 -5.476 1.498 1.436 H33 9G7 73 9G7 H34 H34 H 0 1 N N N 25.458 -10.503 -12.246 -5.118 2.369 -0.075 H34 9G7 74 9G7 H35 H35 H 0 1 N N N 26.897 -11.812 -10.454 -6.397 -0.398 0.065 H35 9G7 75 9G7 H36 H36 H 0 1 N N N 29.077 -11.005 -10.992 -7.910 1.323 0.979 H36 9G7 76 9G7 H37 H37 H 0 1 N N N 28.515 -9.299 -11.015 -7.620 2.354 -0.443 H37 9G7 77 9G7 H38 H38 H 0 1 N N N 28.729 -11.128 -8.586 -8.861 -0.435 -0.480 H38 9G7 78 9G7 H39 H39 H 0 1 N N N 29.779 -9.726 -8.985 -9.740 1.099 -0.689 H39 9G7 79 9G7 H40 H40 H 0 1 N N N 28.127 -9.109 -7.426 -9.233 0.178 -2.814 H40 9G7 80 9G7 H42 H42 H 0 1 N N N 25.845 -9.126 -7.814 -7.297 -1.162 -2.166 H42 9G7 81 9G7 H43 H43 H 0 1 N N N 26.546 -10.778 -7.890 -7.027 -0.162 -3.614 H43 9G7 82 9G7 H44 H44 H 0 1 N N N 25.879 -8.939 -10.258 -5.976 1.590 -2.215 H44 9G7 83 9G7 H45 H45 H 0 1 N N N 25.033 -10.456 -9.799 -5.136 0.033 -2.012 H45 9G7 84 # 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 9G7 C13 C14 DOUB Y N 1 9G7 C13 C12 SING Y N 2 9G7 C14 C15 SING Y N 3 9G7 O17 C16 SING N N 4 9G7 C12 C10 DOUB Y N 5 9G7 C28 C29 SING N N 6 9G7 C28 C26 SING N N 7 9G7 C15 C16 SING N N 8 9G7 C15 C09 DOUB Y N 9 9G7 C29 C30 SING N N 10 9G7 C30 N31 SING N N 11 9G7 C16 C26 SING N N 12 9G7 C16 C18 SING N N 13 9G7 C10 C09 SING Y N 14 9G7 C10 F11 SING N N 15 9G7 C26 C32 SING N N 16 9G7 C32 N31 SING N N 17 9G7 C09 C07 SING N N 18 9G7 C19 C18 SING N N 19 9G7 C19 C20 SING N N 20 9G7 N31 C33 SING N N 21 9G7 O23 C22 DOUB N N 22 9G7 C25 O24 SING N N 23 9G7 C22 O24 SING N N 24 9G7 C22 N21 SING N N 25 9G7 C20 N21 SING N N 26 9G7 C07 C06 DOUB Y N 27 9G7 C07 C08 SING Y N 28 9G7 C33 O34 DOUB N N 29 9G7 C33 C35 SING N N 30 9G7 C06 C05 SING Y N 31 9G7 C35 C36 SING N N 32 9G7 C08 C03 DOUB Y N 33 9G7 C05 C04 DOUB Y N 34 9G7 C03 C04 SING Y N 35 9G7 C03 C02 SING N N 36 9G7 C36 C37 SING N N 37 9G7 C36 C41 SING N N 38 9G7 C37 C38 SING N N 39 9G7 C41 C40 SING N N 40 9G7 C02 C01 SING N N 41 9G7 C38 N39 SING N N 42 9G7 C40 N39 SING N N 43 9G7 C13 H1 SING N N 44 9G7 C20 H2 SING N N 45 9G7 C20 H3 SING N N 46 9G7 C26 H4 SING N N 47 9G7 C28 H5 SING N N 48 9G7 C28 H6 SING N N 49 9G7 C01 H7 SING N N 50 9G7 C01 H8 SING N N 51 9G7 C01 H9 SING N N 52 9G7 C02 H10 SING N N 53 9G7 C02 H11 SING N N 54 9G7 C04 H12 SING N N 55 9G7 C05 H13 SING N N 56 9G7 C06 H14 SING N N 57 9G7 C08 H15 SING N N 58 9G7 C12 H16 SING N N 59 9G7 C14 H17 SING N N 60 9G7 O17 H18 SING N N 61 9G7 C18 H19 SING N N 62 9G7 C18 H20 SING N N 63 9G7 C19 H21 SING N N 64 9G7 C19 H22 SING N N 65 9G7 N21 H23 SING N N 66 9G7 C25 H24 SING N N 67 9G7 C25 H25 SING N N 68 9G7 C25 H26 SING N N 69 9G7 C29 H27 SING N N 70 9G7 C29 H28 SING N N 71 9G7 C30 H29 SING N N 72 9G7 C30 H30 SING N N 73 9G7 C32 H31 SING N N 74 9G7 C32 H32 SING N N 75 9G7 C35 H33 SING N N 76 9G7 C35 H34 SING N N 77 9G7 C36 H35 SING N N 78 9G7 C37 H36 SING N N 79 9G7 C37 H37 SING N N 80 9G7 C38 H38 SING N N 81 9G7 C38 H39 SING N N 82 9G7 N39 H40 SING N N 83 9G7 C40 H42 SING N N 84 9G7 C40 H43 SING N N 85 9G7 C41 H44 SING N N 86 9G7 C41 H45 SING N N 87 # 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 9G7 SMILES ACDLabs 12.01 "c3(c(c(C(C1CN(CCC1)C(=O)CC2CCNCC2)(CCCNC(OC)=O)O)ccc3)c4cccc(CC)c4)F" 9G7 InChI InChI 1.03 "InChI=1S/C32H44FN3O4/c1-3-23-8-4-9-25(20-23)30-27(11-5-12-28(30)33)32(39,15-7-16-35-31(38)40-2)26-10-6-19-36(22-26)29(37)21-24-13-17-34-18-14-24/h4-5,8-9,11-12,20,24,26,34,39H,3,6-7,10,13-19,21-22H2,1-2H3,(H,35,38)/t26-,32+/m1/s1" 9G7 InChIKey InChI 1.03 WBSHAODYCYXPAY-DICHSLLOSA-N 9G7 SMILES_CANONICAL CACTVS 3.385 "CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CC4CCNCC4" 9G7 SMILES CACTVS 3.385 "CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)CC4CCNCC4" 9G7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)CC4CCNCC4)O" 9G7 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CC4CCNCC4)O" # 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 9G7 "SYSTEMATIC NAME" ACDLabs 12.01 ;methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate ; 9G7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(4~{S})-4-[2-(3-ethylphenyl)-3-fluoranyl-phenyl]-4-oxidanyl-4-[(3~{R})-1-(2-piperidin-4-ylethanoyl)piperidin-3-yl]butyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9G7 "Create component" 2017-05-09 RCSB 9G7 "Initial release" 2017-10-18 RCSB #