data_W1Z # _chem_comp.id W1Z _chem_comp.name "(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H11 F23 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-17 _chem_comp.pdbx_modified_date 2017-02-03 _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 800.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W1Z _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 5B2W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 W1Z FBS F1 F 0 1 N N N -2.399 3.219 19.376 8.910 -0.687 1.578 FBS W1Z 1 W1Z CBR C1 C 0 1 N N N -2.273 2.197 20.184 8.911 -0.624 0.181 CBR W1Z 2 W1Z FBT F2 F 0 1 N N N -2.045 2.471 21.444 10.092 -0.015 -0.257 FBT W1Z 3 W1Z FBU F3 F 0 1 N N N -2.984 1.134 19.898 8.832 -1.919 -0.344 FBU W1Z 4 W1Z CBQ C2 C 0 1 N N N -0.868 1.711 19.775 7.709 0.193 -0.294 CBQ W1Z 5 W1Z FBV F4 F 0 1 N N N 0.015 2.669 20.050 7.788 1.487 0.231 FBV W1Z 6 W1Z FBW F5 F 0 1 N N N -0.863 1.486 18.466 7.710 0.256 -1.692 FBW W1Z 7 W1Z CAZ C3 C 0 1 N N N -0.439 0.416 20.504 6.418 -0.474 0.184 CAZ W1Z 8 W1Z FBX F6 F 0 1 N N N -1.218 -0.584 20.126 6.338 -1.768 -0.341 FBX W1Z 9 W1Z FBY F7 F 0 1 N N N -0.565 0.586 21.819 6.416 -0.536 1.582 FBY W1Z 10 W1Z CAY C4 C 0 1 N N N 1.032 0.088 20.178 5.215 0.344 -0.291 CAY W1Z 11 W1Z FBO F8 F 0 1 N N N 1.794 0.792 21.005 5.294 1.638 0.234 FBO W1Z 12 W1Z FBP F9 F 0 1 N N N 1.283 0.503 18.941 5.216 0.407 -1.688 FBP W1Z 13 W1Z CAX C5 C 0 1 N N N 1.444 -1.392 20.194 3.924 -0.322 0.188 CAX W1Z 14 W1Z FBA F10 F 0 1 N N N 0.617 -2.273 19.706 3.844 -1.617 -0.337 FBA W1Z 15 W1Z FBB F11 F 0 1 N N N 2.724 -1.608 20.095 3.922 -0.385 1.586 FBB W1Z 16 W1Z CAW C6 C 0 1 N N N 1.299 -1.864 21.677 2.721 0.495 -0.287 CAW W1Z 17 W1Z FBC F12 F 0 1 N N N 0.093 -2.404 21.858 2.800 1.789 0.238 FBC W1Z 18 W1Z FBD F13 F 0 1 N N N 1.415 -0.832 22.512 2.723 0.558 -1.685 FBD W1Z 19 W1Z CAV C7 C 0 1 N N N 2.362 -2.922 22.083 1.430 -0.171 0.192 CAV W1Z 20 W1Z FBE F14 F 0 1 N N N 3.514 -2.293 22.283 1.350 -1.466 -0.333 FBE W1Z 21 W1Z FBF F15 F 0 1 N N N 2.535 -3.825 21.116 1.428 -0.234 1.590 FBF W1Z 22 W1Z CAU C8 C 0 1 N N N 1.928 -3.650 23.382 0.227 0.646 -0.283 CAU W1Z 23 W1Z FBG F16 F 0 1 N N N 0.964 -4.519 23.073 0.306 1.941 0.242 FBG W1Z 24 W1Z FBH F17 F 0 1 N N N 1.444 -2.756 24.244 0.229 0.709 -1.681 FBH W1Z 25 W1Z CAT C9 C 0 1 N N N 3.069 -4.412 24.100 -1.064 -0.020 0.196 CAT W1Z 26 W1Z FBI F18 F 0 1 N N N 3.852 -3.531 24.715 -1.143 -1.315 -0.329 FBI W1Z 27 W1Z FBJ F19 F 0 1 N N N 3.789 -5.085 23.209 -1.066 -0.083 1.593 FBJ W1Z 28 W1Z CAS C10 C 0 1 N N N 2.420 -5.371 25.117 -2.267 0.797 -0.280 CAS W1Z 29 W1Z FBK F20 F 0 1 N N N 1.702 -4.830 26.069 -2.188 2.092 0.246 FBK W1Z 30 W1Z FBL F21 F 0 1 N N N 2.210 -6.655 24.780 -2.265 0.860 -1.677 FBL W1Z 31 W1Z CAR C11 C 0 1 N N N 3.593 -5.770 26.072 -3.558 0.131 0.199 CAR W1Z 32 W1Z FBM F22 F 0 1 N N N 3.951 -4.748 26.853 -3.637 -1.164 -0.326 FBM W1Z 33 W1Z FBN F23 F 0 1 N N N 4.654 -6.170 25.371 -3.560 0.068 1.597 FBN W1Z 34 W1Z CAP C12 C 0 1 N N N 3.171 -6.941 26.998 -4.743 0.936 -0.269 CAP W1Z 35 W1Z OAQ O1 O 0 1 N N N 3.782 -8.012 26.988 -4.647 1.640 -1.251 OAQ W1Z 36 W1Z N N1 N 0 1 N N N 2.113 -6.696 27.796 -5.909 0.873 0.405 N W1Z 37 W1Z CA C13 C 0 1 N N S 1.536 -7.681 28.732 -7.060 1.656 -0.050 CA W1Z 38 W1Z C C14 C 0 1 N N N 0.083 -7.245 28.972 -6.975 3.050 0.515 C W1Z 39 W1Z O O2 O 0 1 N N N -0.762 -8.136 29.191 -7.930 3.950 0.230 O W1Z 40 W1Z OXT O3 O 0 1 N N N -0.161 -6.016 28.910 -6.048 3.358 1.225 OXT W1Z 41 W1Z CB C15 C 0 1 N N N 2.332 -7.652 30.025 -8.351 0.990 0.428 CB W1Z 42 W1Z CG C16 C 0 1 Y N N 1.606 -8.578 31.025 -8.498 -0.356 -0.234 CG W1Z 43 W1Z CD2 C17 C 0 1 Y N N 0.973 -8.207 32.137 -7.908 -1.618 0.219 CD2 W1Z 44 W1Z CE3 C18 C 0 1 Y N N 0.775 -7.013 32.702 -7.097 -1.980 1.296 CE3 W1Z 45 W1Z CZ3 C19 C 0 1 Y N N 0.060 -6.907 33.892 -6.705 -3.280 1.444 CZ3 W1Z 46 W1Z CH2 C20 C 0 1 Y N N -0.438 -8.063 34.477 -7.106 -4.246 0.531 CH2 W1Z 47 W1Z CZ2 C21 C 0 1 Y N N -0.200 -9.283 33.850 -7.906 -3.911 -0.539 CZ2 W1Z 48 W1Z CE2 C22 C 0 1 Y N N 0.493 -9.327 32.705 -8.317 -2.593 -0.709 CE2 W1Z 49 W1Z NE1 N2 N 0 1 Y N N 0.836 -10.364 31.940 -9.097 -1.957 -1.649 NE1 W1Z 50 W1Z CD1 C23 C 0 1 Y N N 1.529 -9.901 30.900 -9.198 -0.627 -1.347 CD1 W1Z 51 W1Z H1 H1 H 0 1 N N N 1.692 -5.790 27.751 -5.985 0.310 1.190 H1 W1Z 52 W1Z H2 H2 H 0 1 N N N 1.557 -8.691 28.297 -7.059 1.705 -1.139 H2 W1Z 53 W1Z H3 H3 H 0 1 N N N -1.618 -7.740 29.303 -7.832 4.831 0.616 H3 W1Z 54 W1Z H4 H4 H 0 1 N N N 3.355 -8.016 29.847 -8.314 0.860 1.510 H4 W1Z 55 W1Z H5 H5 H 0 1 N N N 2.372 -6.626 30.421 -9.203 1.617 0.167 H5 W1Z 56 W1Z H6 H6 H 0 1 N N N 1.172 -6.125 32.233 -6.781 -1.234 2.010 H6 W1Z 57 W1Z H7 H7 H 0 1 N N N -0.104 -5.943 34.351 -6.078 -3.559 2.278 H7 W1Z 58 W1Z H8 H8 H 0 1 N N N -0.998 -8.017 35.399 -6.788 -5.270 0.662 H8 W1Z 59 W1Z H9 H9 H 0 1 N N N -0.575 -10.196 34.288 -8.213 -4.670 -1.244 H9 W1Z 60 W1Z H10 H10 H 0 1 N N N 0.612 -11.323 32.116 -9.515 -2.389 -2.411 H10 W1Z 61 W1Z H11 H11 H 0 1 N N N 1.951 -10.492 30.101 -9.756 0.099 -1.919 H11 W1Z 62 # 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 W1Z FBW CBQ SING N N 1 W1Z FBP CAY SING N N 2 W1Z FBS CBR SING N N 3 W1Z FBA CAX SING N N 4 W1Z CBQ FBV SING N N 5 W1Z CBQ CBR SING N N 6 W1Z CBQ CAZ SING N N 7 W1Z FBU CBR SING N N 8 W1Z FBB CAX SING N N 9 W1Z FBX CAZ SING N N 10 W1Z CAY CAX SING N N 11 W1Z CAY CAZ SING N N 12 W1Z CAY FBO SING N N 13 W1Z CBR FBT SING N N 14 W1Z CAX CAW SING N N 15 W1Z CAZ FBY SING N N 16 W1Z FBF CAV SING N N 17 W1Z CAW FBC SING N N 18 W1Z CAW CAV SING N N 19 W1Z CAW FBD SING N N 20 W1Z CAV FBE SING N N 21 W1Z CAV CAU SING N N 22 W1Z FBG CAU SING N N 23 W1Z FBJ CAT SING N N 24 W1Z CAU CAT SING N N 25 W1Z CAU FBH SING N N 26 W1Z CAT FBI SING N N 27 W1Z CAT CAS SING N N 28 W1Z FBL CAS SING N N 29 W1Z CAS FBK SING N N 30 W1Z CAS CAR SING N N 31 W1Z FBN CAR SING N N 32 W1Z CAR FBM SING N N 33 W1Z CAR CAP SING N N 34 W1Z OAQ CAP DOUB N N 35 W1Z CAP N SING N N 36 W1Z N CA SING N N 37 W1Z CA C SING N N 38 W1Z CA CB SING N N 39 W1Z OXT C DOUB N N 40 W1Z C O SING N N 41 W1Z CB CG SING N N 42 W1Z CD1 CG DOUB Y N 43 W1Z CD1 NE1 SING Y N 44 W1Z CG CD2 SING Y N 45 W1Z NE1 CE2 SING Y N 46 W1Z CD2 CE3 SING Y N 47 W1Z CD2 CE2 DOUB Y N 48 W1Z CE3 CZ3 DOUB Y N 49 W1Z CE2 CZ2 SING Y N 50 W1Z CZ2 CH2 DOUB Y N 51 W1Z CZ3 CH2 SING Y N 52 W1Z N H1 SING N N 53 W1Z CA H2 SING N N 54 W1Z O H3 SING N N 55 W1Z CB H4 SING N N 56 W1Z CB H5 SING N N 57 W1Z CE3 H6 SING N N 58 W1Z CZ3 H7 SING N N 59 W1Z CH2 H8 SING N N 60 W1Z CZ2 H9 SING N N 61 W1Z NE1 H10 SING N N 62 W1Z CD1 H11 SING N N 63 # 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 W1Z InChI InChI 1.03 "InChI=1S/C23H11F23N2O3/c24-13(25,12(51)48-10(11(49)50)5-7-6-47-9-4-2-1-3-8(7)9)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)22(42,43)23(44,45)46/h1-4,6,10,47H,5H2,(H,48,51)(H,49,50)/t10-/m0/s1" W1Z InChIKey InChI 1.03 IXXIULSGBKGRTF-JTQLQIEISA-N W1Z SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" W1Z SMILES CACTVS 3.385 "OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" W1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F" W1Z SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)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 W1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W1Z "Create component" 2016-02-17 PDBJ W1Z "Initial release" 2017-02-08 RCSB #