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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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                1.02b NBYCDVVSYOMFMS-VMPREFPWBT 
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 
# 
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" 
# 
