data_001 # _chem_comp.id 001 _chem_comp.name ;1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H42 F2 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FKB-001 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-06 _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 624.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 001 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1J4R _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 001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 C01 001 1 001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 C02 001 2 001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 C03 001 3 001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 C04 001 4 001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 C05 001 5 001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 C06 001 6 001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 O03 001 7 001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 C07 001 8 001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 O04 001 9 001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 C08 001 10 001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 O05 001 11 001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 C09 001 12 001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 C10 001 13 001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 F10 001 14 001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 F11 001 15 001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 C11 001 16 001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 O11 001 17 001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 N12 001 18 001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 C12 001 19 001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 C13 001 20 001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 C14 001 21 001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 C15 001 22 001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 C16 001 23 001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 C17 001 24 001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 O17 001 25 001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 O18 001 26 001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 C18 001 27 001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 C19 001 28 001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 C20 001 29 001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 C21 001 30 001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 C22 001 31 001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 C23 001 32 001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 N23 001 33 001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 C24 001 34 001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 C25 001 35 001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 C26 001 36 001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 C27 001 37 001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 C28 001 38 001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 C29 001 39 001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 C30 001 40 001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 C31 001 41 001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 C32 001 42 001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 C33 001 43 001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 C34 001 44 001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 C35 001 45 001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 H021 001 46 001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 H061 001 47 001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 H071 001 48 001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 H072 001 49 001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 H073 001 50 001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 H081 001 51 001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 H082 001 52 001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 H083 001 53 001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 H091 001 54 001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 H092 001 55 001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 H093 001 56 001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 H121 001 57 001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 H122 001 58 001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 H131 001 59 001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 H132 001 60 001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 H141 001 61 001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 H142 001 62 001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 H151 001 63 001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 H152 001 64 001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 H161 001 65 001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 H181 001 66 001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 H191 001 67 001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 H192 001 68 001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 H201 001 69 001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 H202 001 70 001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 H211 001 71 001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 H212 001 72 001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 H231 001 73 001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 H241 001 74 001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 H251 001 75 001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 H261 001 76 001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 H271 001 77 001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 H272 001 78 001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 H281 001 79 001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 H282 001 80 001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 H291 001 81 001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 H292 001 82 001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 H311 001 83 001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 H321 001 84 001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 H331 001 85 001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 H341 001 86 001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 H351 001 87 # # 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 001 C01 C02 DOUB Y N 1 001 C01 C06 SING Y N 2 001 C01 C10 SING N N 3 001 C02 C03 SING Y N 4 001 C02 H021 SING N N 5 001 C03 C04 DOUB Y N 6 001 C03 O03 SING N N 7 001 C04 C05 SING Y N 8 001 C04 O04 SING N N 9 001 C05 C06 DOUB Y N 10 001 C05 O05 SING N N 11 001 C06 H061 SING N N 12 001 O03 C07 SING N N 13 001 C07 H071 SING N N 14 001 C07 H072 SING N N 15 001 C07 H073 SING N N 16 001 O04 C08 SING N N 17 001 C08 H081 SING N N 18 001 C08 H082 SING N N 19 001 C08 H083 SING N N 20 001 O05 C09 SING N N 21 001 C09 H091 SING N N 22 001 C09 H092 SING N N 23 001 C09 H093 SING N N 24 001 C10 F10 SING N N 25 001 C10 F11 SING N N 26 001 C10 C11 SING N N 27 001 C11 O11 DOUB N N 28 001 C11 N12 SING N N 29 001 N12 C12 SING N N 30 001 N12 C16 SING N N 31 001 C12 C13 SING N N 32 001 C12 H121 SING N N 33 001 C12 H122 SING N N 34 001 C13 C14 SING N N 35 001 C13 H131 SING N N 36 001 C13 H132 SING N N 37 001 C14 C15 SING N N 38 001 C14 H141 SING N N 39 001 C14 H142 SING N N 40 001 C15 C16 SING N N 41 001 C15 H151 SING N N 42 001 C15 H152 SING N N 43 001 C16 C17 SING N N 44 001 C16 H161 SING N N 45 001 C17 O17 DOUB N N 46 001 C17 O18 SING N N 47 001 O18 C18 SING N N 48 001 C18 C19 SING N N 49 001 C18 C27 SING N N 50 001 C18 H181 SING N N 51 001 C19 C20 SING N N 52 001 C19 H191 SING N N 53 001 C19 H192 SING N N 54 001 C20 C21 SING N N 55 001 C20 H201 SING N N 56 001 C20 H202 SING N N 57 001 C21 C22 SING N N 58 001 C21 H211 SING N N 59 001 C21 H212 SING N N 60 001 C22 C23 DOUB Y N 61 001 C22 C26 SING Y N 62 001 C23 N23 SING Y N 63 001 C23 H231 SING N N 64 001 N23 C24 DOUB Y N 65 001 C24 C25 SING Y N 66 001 C24 H241 SING N N 67 001 C25 C26 DOUB Y N 68 001 C25 H251 SING N N 69 001 C26 H261 SING N N 70 001 C27 C28 SING N N 71 001 C27 H271 SING N N 72 001 C27 H272 SING N N 73 001 C28 C29 SING N N 74 001 C28 H281 SING N N 75 001 C28 H282 SING N N 76 001 C29 C30 SING N N 77 001 C29 H291 SING N N 78 001 C29 H292 SING N N 79 001 C30 C31 DOUB Y N 80 001 C30 C35 SING Y N 81 001 C31 C32 SING Y N 82 001 C31 H311 SING N N 83 001 C32 C33 DOUB Y N 84 001 C32 H321 SING N N 85 001 C33 C34 SING Y N 86 001 C33 H331 SING N N 87 001 C34 C35 DOUB Y N 88 001 C34 H341 SING N N 89 001 C35 H351 SING N N 90 # # 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 001 SMILES ACDLabs 10.04 "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4" 001 SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4" 001 SMILES CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4" 001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F" 001 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F" 001 InChI InChI 1.03 "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1" 001 InChIKey InChI 1.03 NBYCDVVSYOMFMS-VMPREFPWSA-N # # 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 001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" 001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 001 "Create component" 2001-11-06 RCSB 001 "Modify descriptor" 2011-06-04 RCSB 001 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 001 _pdbx_chem_comp_synonyms.name FKB-001 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##