data_W0T # _chem_comp.id W0T _chem_comp.name "(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H11 F13 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-18 _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 550.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W0T _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 5B2X _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 W0T FAX F1 F 0 1 N N N 0.957 -27.303 25.781 -6.891 1.025 0.233 FAX W0T 1 W0T CAW C1 C 0 1 N N N 1.221 -27.695 24.538 -5.871 0.188 -0.229 CAW W0T 2 W0T FAY F2 F 0 1 N N N 2.221 -26.986 24.020 -6.069 -1.106 0.266 FAY W0T 3 W0T FAZ F3 F 0 1 N N N 0.102 -27.513 23.862 -5.888 0.159 -1.628 FAZ W0T 4 W0T CAV C2 C 0 1 N N N 1.608 -29.177 24.476 -4.519 0.717 0.253 CAV W0T 5 W0T FBA F4 F 0 1 N N N 2.099 -29.482 23.264 -4.321 2.010 -0.242 FBA W0T 6 W0T FBB F5 F 0 1 N N N 0.511 -29.903 24.721 -4.501 0.745 1.652 FBB W0T 7 W0T CAU C3 C 0 1 N N N 2.713 -29.456 25.504 -3.402 -0.199 -0.252 CAU W0T 8 W0T FBC F6 F 0 1 N N N 3.468 -28.370 25.664 -3.601 -1.493 0.243 FBC W0T 9 W0T FBD F7 F 0 1 N N N 3.472 -30.420 25.025 -3.420 -0.227 -1.651 FBD W0T 10 W0T CAT C4 C 0 1 N N N 2.164 -29.921 26.865 -2.050 0.330 0.231 CAT W0T 11 W0T FBE F8 F 0 1 N N N 1.348 -29.002 27.386 -1.852 1.623 -0.264 FBE W0T 12 W0T FBF F9 F 0 1 N N N 1.510 -31.068 26.677 -2.033 0.358 1.629 FBF W0T 13 W0T CAS C5 C 0 1 N N N 3.349 -30.124 27.818 -0.934 -0.586 -0.275 CAS W0T 14 W0T FBG F10 F 0 1 N N N 3.997 -28.959 27.903 -1.132 -1.880 0.220 FBG W0T 15 W0T FBH F11 F 0 1 N N N 4.138 -31.079 27.330 -0.951 -0.614 -1.673 FBH W0T 16 W0T CAR C6 C 0 1 N N N 2.935 -30.574 29.224 0.418 -0.057 0.208 CAR W0T 17 W0T FBI F12 F 0 1 N N N 2.388 -29.557 29.897 0.616 1.237 -0.287 FBI W0T 18 W0T FBJ F13 F 0 1 N N N 4.042 -30.968 29.827 0.435 -0.029 1.607 FBJ W0T 19 W0T CAP C7 C 0 1 N N N 1.959 -31.761 29.152 1.517 -0.959 -0.290 CAP W0T 20 W0T OAQ O1 O 0 1 N N N 2.295 -32.819 28.602 1.348 -1.627 -1.288 OAQ W0T 21 W0T N N1 N 0 1 N N N 0.733 -31.518 29.666 2.688 -1.024 0.374 N W0T 22 W0T CA C8 C 0 1 N N S -0.351 -32.528 29.635 3.757 -1.901 -0.110 CA W0T 23 W0T C C9 C 0 1 N N N -1.730 -31.874 29.897 3.544 -3.294 0.423 C W0T 24 W0T O O2 O 0 1 N N N -1.772 -30.630 29.853 2.596 -3.530 1.134 O W0T 25 W0T OXT O3 O 0 1 N N N -2.724 -32.623 30.056 4.407 -4.273 0.108 OXT W0T 26 W0T CB C10 C 0 1 N N N -0.001 -33.662 30.593 5.109 -1.372 0.373 CB W0T 27 W0T CG C11 C 0 1 Y N N -0.282 -33.289 32.059 5.378 -0.030 -0.259 CG W0T 28 W0T CD2 C12 C 0 1 Y N N -0.618 -34.200 32.974 4.919 1.272 0.232 CD2 W0T 29 W0T CE3 C13 C 0 1 Y N N -0.828 -35.520 32.878 4.158 1.682 1.329 CE3 W0T 30 W0T CZ3 C14 C 0 1 Y N N -1.202 -36.266 33.984 3.896 3.010 1.513 CZ3 W0T 31 W0T CH2 C15 C 0 1 Y N N -1.352 -35.596 35.184 4.379 3.955 0.618 CH2 W0T 32 W0T CZ2 C16 C 0 1 Y N N -1.124 -34.219 35.238 5.131 3.572 -0.470 CZ2 W0T 33 W0T CE2 C17 C 0 1 Y N N -0.765 -33.552 34.137 5.411 2.226 -0.678 CE2 W0T 34 W0T NE1 N2 N 0 1 Y N N -0.498 -32.255 33.925 6.115 1.541 -1.643 NE1 W0T 35 W0T CD1 C18 C 0 1 Y N N -0.184 -32.091 32.636 6.089 0.200 -1.374 CD1 W0T 36 W0T H1 H1 H 0 1 N N N 0.551 -30.627 30.081 2.824 -0.489 1.172 H1 W0T 37 W0T H2 H2 H 0 1 N N N -0.384 -32.955 28.622 3.744 -1.923 -1.200 H2 W0T 38 W0T H3 H3 H 0 1 N N N -3.509 -32.095 30.137 4.228 -5.150 0.473 H3 W0T 39 W0T H4 H4 H 0 1 N N N -0.601 -34.546 30.331 5.092 -1.266 1.457 H4 W0T 40 W0T H5 H5 H 0 1 N N N 1.068 -33.899 30.486 5.896 -2.071 0.088 H5 W0T 41 W0T H6 H6 H 0 1 N N N -0.704 -36.010 31.924 3.779 0.952 2.028 H6 W0T 42 W0T H7 H7 H 0 1 N N N -1.370 -37.330 33.911 3.307 3.327 2.361 H7 W0T 43 W0T H8 H8 H 0 1 N N N -1.644 -36.134 36.074 4.163 5.002 0.777 H8 W0T 44 W0T H9 H9 H 0 1 N N N -1.238 -33.691 36.173 5.503 4.315 -1.161 H9 W0T 45 W0T H10 H10 H 0 1 N N N -0.529 -31.532 34.615 6.565 1.949 -2.399 H10 W0T 46 W0T H11 H11 H 0 1 N N N 0.095 -31.166 32.154 6.567 -0.562 -1.972 H11 W0T 47 # 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 W0T FBA CAV SING N N 1 W0T FAZ CAW SING N N 2 W0T FAY CAW SING N N 3 W0T CAV CAW SING N N 4 W0T CAV FBB SING N N 5 W0T CAV CAU SING N N 6 W0T CAW FAX SING N N 7 W0T FBD CAU SING N N 8 W0T CAU FBC SING N N 9 W0T CAU CAT SING N N 10 W0T FBF CAT SING N N 11 W0T CAT FBE SING N N 12 W0T CAT CAS SING N N 13 W0T FBH CAS SING N N 14 W0T CAS FBG SING N N 15 W0T CAS CAR SING N N 16 W0T OAQ CAP DOUB N N 17 W0T CAP CAR SING N N 18 W0T CAP N SING N N 19 W0T CAR FBJ SING N N 20 W0T CAR FBI SING N N 21 W0T CA N SING N N 22 W0T CA C SING N N 23 W0T CA CB SING N N 24 W0T O C DOUB N N 25 W0T C OXT SING N N 26 W0T CB CG SING N N 27 W0T CG CD1 DOUB Y N 28 W0T CG CD2 SING Y N 29 W0T CD1 NE1 SING Y N 30 W0T CE3 CD2 SING Y N 31 W0T CE3 CZ3 DOUB Y N 32 W0T CD2 CE2 DOUB Y N 33 W0T NE1 CE2 SING Y N 34 W0T CZ3 CH2 SING Y N 35 W0T CE2 CZ2 SING Y N 36 W0T CH2 CZ2 DOUB Y N 37 W0T N H1 SING N N 38 W0T CA H2 SING N N 39 W0T OXT H3 SING N N 40 W0T CB H4 SING N N 41 W0T CB H5 SING N N 42 W0T CE3 H6 SING N N 43 W0T CZ3 H7 SING N N 44 W0T CH2 H8 SING N N 45 W0T CZ2 H9 SING N N 46 W0T NE1 H10 SING N N 47 W0T CD1 H11 SING N N 48 # 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 W0T InChI InChI 1.03 "InChI=1S/C18H11F13N2O3/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)12(36)33-10(11(34)35)5-7-6-32-9-4-2-1-3-8(7)9/h1-4,6,10,32H,5H2,(H,33,36)(H,34,35)/t10-/m0/s1" W0T InChIKey InChI 1.03 VIATWFKQWKXLPP-JTQLQIEISA-N W0T 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)F" W0T 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)F" W0T 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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F" W0T SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(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 W0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]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 W0T "Create component" 2016-02-18 PDBJ W0T "Initial release" 2017-02-08 RCSB #