data_I01 # _chem_comp.id I01 _chem_comp.name "(4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 F N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 507.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I01 _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 1SVE _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 I01 F96 F96 F 0 1 N N N 16.964 11.935 -3.541 4.489 -0.352 -1.778 F96 I01 1 I01 C76 C76 C 0 1 Y N N 15.957 11.634 -4.351 4.843 -0.170 -0.487 C76 I01 2 I01 C75 C75 C 0 1 Y N N 16.274 10.966 -5.493 5.499 -1.177 0.202 C75 I01 3 I01 O95 O95 O 0 1 N N N 17.614 10.645 -5.625 5.791 -2.348 -0.424 O95 I01 4 I01 C98 C98 C 0 1 N N N 18.087 10.285 -6.900 6.464 -3.171 0.531 C98 I01 5 I01 C74 C74 C 0 1 Y N N 15.223 10.640 -6.371 5.865 -0.991 1.528 C74 I01 6 I01 C73 C73 C 0 1 Y N N 13.920 11.027 -6.050 5.574 0.195 2.175 C73 I01 7 I01 C72 C72 C 0 1 Y N N 13.615 11.750 -4.843 4.914 1.211 1.503 C72 I01 8 I01 O92 O92 O 0 1 N N N 12.404 12.129 -4.541 4.630 2.375 2.141 O92 I01 9 I01 C71 C71 C 0 1 Y N N 14.700 12.048 -3.972 4.540 1.034 0.162 C71 I01 10 I01 C61 C61 C 0 1 N N N 14.574 12.789 -2.727 3.838 2.108 -0.559 C61 I01 11 I01 O62 O62 O 0 1 N N N 15.244 13.838 -2.545 4.473 2.965 -1.142 O62 I01 12 I01 C54 C54 C 0 1 Y N N 13.756 12.376 -1.580 2.358 2.144 -0.575 C54 I01 13 I01 C55 C55 C 0 1 Y N N 13.450 11.013 -1.326 1.692 3.097 -1.348 C55 I01 14 I01 C56 C56 C 0 1 Y N N 12.705 10.688 -0.199 0.314 3.131 -1.362 C56 I01 15 I01 C53 C53 C 0 1 Y N N 13.322 13.369 -0.693 1.629 1.222 0.178 C53 I01 16 I01 C52 C52 C 0 1 Y N N 12.590 13.041 0.419 0.252 1.259 0.167 C52 I01 17 I01 C51 C51 C 0 1 Y N N 12.276 11.704 0.692 -0.415 2.212 -0.605 C51 I01 18 I01 C42 C42 C 0 1 N N N 11.517 11.404 1.911 -1.893 2.249 -0.621 C42 I01 19 I01 O43 O43 O 0 1 N N N 11.318 12.207 2.833 -2.473 3.078 -1.292 O43 I01 20 I01 O41 O41 O 0 1 N N N 11.048 10.153 2.021 -2.597 1.362 0.110 O41 I01 21 I01 C37 C37 C 0 1 N N R 10.478 9.678 3.217 -4.048 1.398 0.095 C37 I01 22 I01 C36 C36 C 0 1 N N N 11.591 9.358 4.239 -4.559 2.332 1.230 C36 I01 23 I01 C35 C35 C 0 1 N N N 12.793 8.562 3.712 -5.977 2.607 1.042 C35 I01 24 I01 C34 C34 C 0 1 N N N 12.510 7.073 3.752 -6.863 1.357 1.087 C34 I01 25 I01 N33 N33 N 0 1 N N N 11.412 6.772 2.821 -6.913 0.828 -0.255 N33 I01 26 I01 C32 C32 C 0 1 N N N 10.072 7.111 3.347 -5.934 -0.272 -0.367 C32 I01 27 I01 C31 C31 C 0 1 N N R 9.581 8.488 2.865 -4.590 0.012 0.324 C31 I01 28 I01 N23 N23 N 0 1 N N N 8.233 8.749 3.376 -3.605 -0.958 -0.160 N23 I01 29 I01 C21 C21 C 0 1 N N N 7.117 8.948 2.561 -3.512 -2.171 0.419 C21 I01 30 I01 O22 O22 O 0 1 N N N 7.263 9.025 1.329 -4.245 -2.461 1.343 O22 I01 31 I01 C14 C14 C 0 1 Y N N 5.787 9.060 3.183 -2.515 -3.152 -0.071 C14 I01 32 I01 C13 C13 C 0 1 Y N N 4.660 9.121 2.352 -2.402 -4.416 0.515 C13 I01 33 I01 C12 C12 C 0 1 Y N N 3.397 9.215 2.909 -1.459 -5.300 0.027 C12 I01 34 I01 N11 N11 N 0 1 Y N N 3.244 9.248 4.295 -0.674 -4.964 -0.977 N11 I01 35 I01 C16 C16 C 0 1 Y N N 4.341 9.181 5.132 -0.747 -3.783 -1.558 C16 I01 36 I01 C15 C15 C 0 1 Y N N 5.604 9.086 4.588 -1.665 -2.841 -1.137 C15 I01 37 I01 H981 1H98 H 0 0 N N N 17.832 11.093 -7.625 7.375 -2.672 0.862 H981 I01 38 I01 H982 2H98 H 0 0 N N N 19.166 10.026 -7.006 5.812 -3.342 1.387 H982 I01 39 I01 H983 3H98 H 0 0 N N N 17.470 9.444 -7.294 6.719 -4.126 0.072 H983 I01 40 I01 H74 H74 H 0 1 N N N 15.419 10.085 -7.304 6.380 -1.779 2.058 H74 I01 41 I01 H73 H73 H 0 1 N N N 13.120 10.758 -6.760 5.862 0.330 3.207 H73 I01 42 I01 H92 H92 H 0 1 N N N 12.203 12.606 -3.744 5.416 2.934 2.066 H92 I01 43 I01 H55 H55 H 0 1 N N N 13.790 10.210 -2.001 2.255 3.808 -1.934 H55 I01 44 I01 H56 H56 H 0 1 N N N 12.456 9.630 -0.013 -0.201 3.868 -1.960 H56 I01 45 I01 H53 H53 H 0 1 N N N 13.561 14.430 -0.874 2.145 0.484 0.775 H53 I01 46 I01 H52 H52 H 0 1 N N N 12.255 13.849 1.091 -0.312 0.548 0.753 H52 I01 47 I01 H37 H37 H 0 1 N N N 9.838 10.445 3.713 -4.394 1.771 -0.869 H37 I01 48 I01 H361 1H36 H 0 0 N N N 11.152 8.836 5.121 -4.408 1.847 2.194 H361 I01 49 I01 H362 2H36 H 0 0 N N N 11.945 10.301 4.717 -4.002 3.269 1.206 H362 I01 50 I01 H351 1H35 H 0 0 N N N 13.730 8.819 4.259 -6.304 3.294 1.822 H351 I01 51 I01 H352 2H35 H 0 0 N N N 13.096 8.898 2.693 -6.111 3.094 0.075 H352 I01 52 I01 H341 1H34 H 0 0 N N N 12.304 6.707 4.785 -6.430 0.619 1.762 H341 I01 53 I01 H342 2H34 H 0 0 N N N 13.420 6.462 3.549 -7.866 1.624 1.419 H342 I01 54 I01 H33 H33 H 0 1 N N N 11.447 5.795 2.529 -7.826 0.416 -0.370 H33 I01 55 I01 H321 1H32 H 0 0 N N N 10.049 7.044 4.460 -6.369 -1.170 0.073 H321 I01 56 I01 H322 2H32 H 0 0 N N N 9.332 6.313 3.104 -5.745 -0.464 -1.423 H322 I01 57 I01 H31 H31 H 0 1 N N N 9.600 8.412 1.753 -4.716 -0.133 1.397 H31 I01 58 I01 H23 H23 H 0 1 N N N 8.057 8.796 4.380 -3.019 -0.727 -0.898 H23 I01 59 I01 H13 H13 H 0 1 N N N 4.768 9.095 1.255 -3.043 -4.698 1.338 H13 I01 60 I01 H12 H12 H 0 1 N N N 2.514 9.264 2.250 -1.364 -6.278 0.473 H12 I01 61 I01 H16 H16 H 0 1 N N N 4.209 9.203 6.227 -0.083 -3.551 -2.378 H16 I01 62 I01 H15 H15 H 0 1 N N N 6.465 9.031 5.275 -1.720 -1.876 -1.618 H15 I01 63 # 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 I01 F96 C76 SING N N 1 I01 C76 C75 DOUB Y N 2 I01 C76 C71 SING Y N 3 I01 C75 O95 SING N N 4 I01 C75 C74 SING Y N 5 I01 O95 C98 SING N N 6 I01 C98 H981 SING N N 7 I01 C98 H982 SING N N 8 I01 C98 H983 SING N N 9 I01 C74 C73 DOUB Y N 10 I01 C74 H74 SING N N 11 I01 C73 C72 SING Y N 12 I01 C73 H73 SING N N 13 I01 C72 O92 SING N N 14 I01 C72 C71 DOUB Y N 15 I01 O92 H92 SING N N 16 I01 C71 C61 SING N N 17 I01 C61 O62 DOUB N N 18 I01 C61 C54 SING N N 19 I01 C54 C55 SING Y N 20 I01 C54 C53 DOUB Y N 21 I01 C55 C56 DOUB Y N 22 I01 C55 H55 SING N N 23 I01 C56 C51 SING Y N 24 I01 C56 H56 SING N N 25 I01 C53 C52 SING Y N 26 I01 C53 H53 SING N N 27 I01 C52 C51 DOUB Y N 28 I01 C52 H52 SING N N 29 I01 C51 C42 SING N N 30 I01 C42 O43 DOUB N N 31 I01 C42 O41 SING N N 32 I01 O41 C37 SING N N 33 I01 C37 C36 SING N N 34 I01 C37 C31 SING N N 35 I01 C37 H37 SING N N 36 I01 C36 C35 SING N N 37 I01 C36 H361 SING N N 38 I01 C36 H362 SING N N 39 I01 C35 C34 SING N N 40 I01 C35 H351 SING N N 41 I01 C35 H352 SING N N 42 I01 C34 N33 SING N N 43 I01 C34 H341 SING N N 44 I01 C34 H342 SING N N 45 I01 N33 C32 SING N N 46 I01 N33 H33 SING N N 47 I01 C32 C31 SING N N 48 I01 C32 H321 SING N N 49 I01 C32 H322 SING N N 50 I01 C31 N23 SING N N 51 I01 C31 H31 SING N N 52 I01 N23 C21 SING N N 53 I01 N23 H23 SING N N 54 I01 C21 O22 DOUB N N 55 I01 C21 C14 SING N N 56 I01 C14 C13 SING Y N 57 I01 C14 C15 DOUB Y N 58 I01 C13 C12 DOUB Y N 59 I01 C13 H13 SING N N 60 I01 C12 N11 SING Y N 61 I01 C12 H12 SING N N 62 I01 N11 C16 DOUB Y N 63 I01 C16 C15 SING Y N 64 I01 C16 H16 SING N N 65 I01 C15 H15 SING N N 66 # 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 I01 SMILES ACDLabs 10.04 "Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccncc3" I01 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4" I01 SMILES CACTVS 3.341 "COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccncc4" I01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O" I01 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccncc4)O" I01 InChI InChI 1.03 "InChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1" I01 InChIKey InChI 1.03 VYPRIFLEMOQRJK-TZIWHRDSSA-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 I01 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4R)-3-[(pyridin-4-ylcarbonyl)amino]azepan-4-yl 4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzoate" I01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4R)-3-(pyridin-4-ylcarbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylbenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I01 "Create component" 2004-04-05 RCSB I01 "Modify descriptor" 2011-06-04 RCSB #