data_W06 # _chem_comp.id W06 _chem_comp.name "(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 F11 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 500.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W06 _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 5B2U _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 W06 FAW F1 F 0 1 N N N 3.049 -29.560 23.275 -6.386 0.245 -0.365 FAW W06 1 W06 CAV C1 C 0 1 N N N 3.329 -28.498 23.998 -5.159 0.729 0.100 CAV W06 2 W06 FAX F2 F 0 1 N N N 2.198 -28.007 24.533 -4.947 2.019 -0.397 FAX W06 3 W06 FAY F3 F 0 1 N N N 3.827 -27.538 23.196 -5.171 0.763 1.498 FAY W06 4 W06 CAU C2 C 0 1 N N N 4.383 -28.788 25.058 -4.034 -0.192 -0.378 CAU W06 5 W06 FAZ F4 F 0 1 N N N 5.041 -29.488 24.854 -4.246 -1.483 0.119 FAZ W06 6 W06 FBA F5 F 0 1 N N N 4.847 -27.449 25.652 -4.022 -0.227 -1.776 FBA W06 7 W06 CAT C3 C 0 1 N N N 3.586 -29.453 26.271 -2.691 0.336 0.131 CAT W06 8 W06 FBB F6 F 0 1 N N N 3.184 -30.746 25.877 -2.480 1.627 -0.366 FBB W06 9 W06 FBC F7 F 0 1 N N N 2.547 -28.778 26.571 -2.703 0.371 1.530 FBC W06 10 W06 CAS C4 C 0 1 N N N 4.370 -29.503 27.622 -1.567 -0.585 -0.347 CAS W06 11 W06 FBD F8 F 0 1 N N N 3.604 -28.999 28.645 -1.778 -1.876 0.150 FBD W06 12 W06 FBE F9 F 0 1 N N N 5.564 -28.791 27.520 -1.555 -0.620 -1.745 FBE W06 13 W06 CAR C5 C 0 1 N N N 4.723 -30.912 28.047 -0.224 -0.057 0.162 CAR W06 14 W06 FBF F10 F 0 1 N N N 5.362 -30.851 29.220 -0.012 1.234 -0.335 FBF W06 15 W06 FBG F11 F 0 1 N N N 5.551 -31.380 27.051 -0.236 -0.022 1.561 FBG W06 16 W06 CAP C6 C 0 1 N N N 3.510 -31.881 28.159 0.884 -0.964 -0.308 CAP W06 17 W06 OAQ O1 O 0 1 N N N 3.676 -33.020 27.738 0.734 -1.637 -1.306 OAQ W06 18 W06 N N1 N 0 1 N N N 2.331 -31.435 28.687 2.040 -1.028 0.381 N W06 19 W06 CA C7 C 0 1 N N S 1.107 -32.296 28.718 3.117 -1.910 -0.077 CA W06 20 W06 C C8 C 0 1 N N N -0.195 -31.487 29.007 2.889 -3.300 0.458 C W06 21 W06 O O2 O 0 1 N N N -0.148 -30.254 28.823 1.926 -3.531 1.151 O W06 22 W06 OXT O3 O 0 1 N N N -1.219 -32.126 29.369 3.756 -4.283 0.166 OXT W06 23 W06 CB C9 C 0 1 N N N 1.247 -33.464 29.672 4.460 -1.382 0.432 CB W06 24 W06 CG C10 C 0 1 Y N N 1.010 -33.059 31.144 4.745 -0.044 -0.200 CG W06 25 W06 CD2 C11 C 0 1 Y N N 0.804 -33.973 32.093 4.279 1.261 0.275 CD2 W06 26 W06 CE3 C12 C 0 1 Y N N 0.743 -35.310 32.035 3.496 1.679 1.353 CE3 W06 27 W06 CZ3 C13 C 0 1 Y N N 0.505 -36.063 33.179 3.233 3.008 1.526 CZ3 W06 28 W06 CH2 C14 C 0 1 Y N N 0.348 -35.382 34.378 3.737 3.948 0.637 CH2 W06 29 W06 CZ2 C15 C 0 1 Y N N 0.421 -33.987 34.388 4.512 3.558 -0.433 CZ2 W06 30 W06 CE2 C16 C 0 1 Y N N 0.642 -33.317 33.251 4.792 2.210 -0.628 CE2 W06 31 W06 NE1 N2 N 0 1 Y N N 0.753 -32.004 32.992 5.514 1.519 -1.576 NE1 W06 32 W06 CD1 C17 C 0 1 Y N N 0.992 -31.842 31.685 5.479 0.179 -1.301 CD1 W06 33 W06 H1 H1 H 0 1 N N N 2.285 -30.509 29.062 2.160 -0.491 1.179 H1 W06 34 W06 H2 H2 H 0 1 N N N 0.988 -32.722 27.711 3.126 -1.937 -1.166 H2 W06 35 W06 H3 H3 H 0 1 N N N -1.946 -31.524 29.479 3.568 -5.158 0.532 H3 W06 36 W06 H4 H4 H 0 1 N N N 0.512 -34.235 29.396 4.420 -1.271 1.516 H4 W06 37 W06 H5 H5 H 0 1 N N N 2.263 -33.875 29.579 5.250 -2.084 0.168 H5 W06 38 W06 H6 H6 H 0 1 N N N 0.880 -35.809 31.087 3.100 0.953 2.048 H6 W06 39 W06 H7 H7 H 0 1 N N N 0.444 -37.140 33.136 2.628 3.331 2.360 H7 W06 40 W06 H8 H8 H 0 1 N N N 0.171 -35.925 35.294 3.521 4.995 0.787 H8 W06 41 W06 H9 H9 H 0 1 N N N 0.299 -33.448 35.316 4.899 4.297 -1.119 H9 W06 42 W06 H10 H10 H 0 1 N N N 0.671 -31.269 33.665 5.981 1.923 -2.324 H10 W06 43 W06 H11 H11 H 0 1 N N N 1.141 -30.905 31.169 5.969 -0.587 -1.885 H11 W06 44 # 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 W06 FAY CAV SING N N 1 W06 FAW CAV SING N N 2 W06 CAV FAX SING N N 3 W06 CAV CAU SING N N 4 W06 FAZ CAU SING N N 5 W06 CAU FBA SING N N 6 W06 CAU CAT SING N N 7 W06 FBB CAT SING N N 8 W06 CAT FBC SING N N 9 W06 CAT CAS SING N N 10 W06 FBG CAR SING N N 11 W06 FBE CAS SING N N 12 W06 CAS CAR SING N N 13 W06 CAS FBD SING N N 14 W06 OAQ CAP DOUB N N 15 W06 CAR CAP SING N N 16 W06 CAR FBF SING N N 17 W06 CAP N SING N N 18 W06 N CA SING N N 19 W06 CA C SING N N 20 W06 CA CB SING N N 21 W06 O C DOUB N N 22 W06 C OXT SING N N 23 W06 CB CG SING N N 24 W06 CG CD1 DOUB Y N 25 W06 CG CD2 SING Y N 26 W06 CD1 NE1 SING Y N 27 W06 CE3 CD2 SING Y N 28 W06 CE3 CZ3 DOUB Y N 29 W06 CD2 CE2 DOUB Y N 30 W06 NE1 CE2 SING Y N 31 W06 CZ3 CH2 SING Y N 32 W06 CE2 CZ2 SING Y N 33 W06 CH2 CZ2 DOUB Y N 34 W06 N H1 SING N N 35 W06 CA H2 SING N N 36 W06 OXT H3 SING N N 37 W06 CB H4 SING N N 38 W06 CB H5 SING N N 39 W06 CE3 H6 SING N N 40 W06 CZ3 H7 SING N N 41 W06 CH2 H8 SING N N 42 W06 CZ2 H9 SING N N 43 W06 NE1 H10 SING N N 44 W06 CD1 H11 SING N N 45 # 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 W06 InChI InChI 1.03 "InChI=1S/C17H11F11N2O3/c18-13(19,14(20,21)15(22,23)16(24,25)17(26,27)28)12(33)30-10(11(31)32)5-7-6-29-9-4-2-1-3-8(7)9/h1-4,6,10,29H,5H2,(H,30,33)(H,31,32)/t10-/m0/s1" W06 InChIKey InChI 1.03 HOHTXGBLBJYLPP-JTQLQIEISA-N W06 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)F" W06 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)F" W06 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(F)(F)F)(F)F)(F)F)(F)F)(F)F" W06 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(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 W06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]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 W06 "Create component" 2016-02-17 PDBJ W06 "Initial release" 2017-02-08 RCSB #