data_8VB # _chem_comp.id 8VB _chem_comp.name "2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 I N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "JES107; polotyrin" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-10 _chem_comp.pdbx_modified_date 2023-09-05 _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 549.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8VB _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 5NEI _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 8VB OAA O1 O 0 1 N N N 12.896 20.065 3.041 -8.774 -2.548 -0.639 OAA 8VB 1 8VB CAU C1 C 0 1 N N N 13.770 20.964 3.125 -7.732 -2.014 -0.342 CAU 8VB 2 8VB OAE O2 O 0 1 N N N 14.013 21.655 4.148 -6.979 -2.516 0.649 OAE 8VB 3 8VB CBE C2 C 0 1 N N N 14.623 21.324 1.861 -7.274 -0.788 -1.090 CBE 8VB 4 8VB CAV C3 C 0 1 N N N 16.093 21.033 2.138 -8.288 -0.438 -2.149 CAV 8VB 5 8VB OAF O3 O 0 1 N N N 16.521 19.900 1.810 -8.839 0.637 -2.125 OAF 8VB 6 8VB OAB O4 O 0 1 N N N 16.738 21.940 2.700 -8.577 -1.319 -3.118 OAB 8VB 7 8VB CAR C4 C 0 1 N N N 14.374 22.774 1.254 -7.132 0.381 -0.113 CAR 8VB 8 8VB CAZ C5 C 0 1 Y N N 13.086 22.762 0.756 -6.032 0.081 0.873 CAZ 8VB 9 8VB CAP C6 C 0 1 Y N N 11.994 22.673 1.593 -4.734 0.458 0.593 CAP 8VB 10 8VB CAK C7 C 0 1 Y N N 12.848 22.870 -0.618 -6.326 -0.566 2.059 CAK 8VB 11 8VB CAH C8 C 0 1 Y N N 11.541 22.785 -1.076 -5.320 -0.843 2.967 CAH 8VB 12 8VB CAL C9 C 0 1 Y N N 10.513 22.583 -0.182 -4.018 -0.473 2.691 CAL 8VB 13 8VB CBA C10 C 0 1 Y N N 10.772 22.320 1.175 -3.720 0.181 1.502 CBA 8VB 14 8VB NAS N1 N 0 1 N N N 9.813 22.225 2.092 -2.404 0.556 1.219 NAS 8VB 15 8VB CAW C11 C 0 1 N N N 8.615 21.863 1.673 -2.156 1.712 0.573 CAW 8VB 16 8VB OAC O5 O 0 1 N N N 8.389 21.131 0.704 -3.070 2.472 0.314 OAC 8VB 17 8VB CBC C12 C 0 1 Y N N 7.745 21.803 2.660 -0.780 2.056 0.181 CBC 8VB 18 8VB SAT S1 S 0 1 Y N N 7.618 22.798 3.924 0.638 1.062 0.485 SAT 8VB 19 8VB CAN C13 C 0 1 Y N N 6.651 21.115 2.566 -0.411 3.194 -0.481 CAN 8VB 20 8VB CAO C14 C 0 1 Y N N 5.943 21.249 3.674 0.927 3.298 -0.740 CAO 8VB 21 8VB CBD C15 C 0 1 Y N N 6.436 22.054 4.618 1.679 2.244 -0.296 CBD 8VB 22 8VB CAX C16 C 0 1 N N N 5.607 22.354 5.599 3.135 2.117 -0.453 CAX 8VB 23 8VB OAD O6 O 0 1 N N N 5.297 23.515 5.866 3.747 2.930 -1.120 OAD 8VB 24 8VB CBB C17 C 0 1 Y N N 5.092 21.265 6.296 3.854 1.003 0.199 CBB 8VB 25 8VB CAQ C18 C 0 1 Y N N 5.942 20.181 6.460 5.035 0.508 -0.359 CAQ 8VB 26 8VB CAY C19 C 0 1 Y N N 5.668 19.075 7.226 5.701 -0.532 0.255 CAY 8VB 27 8VB IAG I1 I 0 1 N N N 7.180 17.595 7.057 7.473 -1.276 -0.579 IAG 8VB 28 8VB CAJ C20 C 0 1 Y N N 4.478 19.068 7.984 5.202 -1.085 1.421 CAJ 8VB 29 8VB CAI C21 C 0 1 Y N N 3.659 20.205 7.908 4.032 -0.600 1.980 CAI 8VB 30 8VB CAM C22 C 0 1 Y N N 4.015 21.323 7.147 3.359 0.444 1.379 CAM 8VB 31 8VB H1 H1 H 0 1 N N N 13.432 21.393 4.853 -7.312 -3.306 1.097 H1 8VB 32 8VB H2 H2 H 0 1 N N N 14.311 20.618 1.077 -6.312 -0.988 -1.560 H2 8VB 33 8VB H3 H3 H 0 1 N N N 17.629 21.648 2.852 -9.234 -1.049 -3.775 H3 8VB 34 8VB H4 H4 H 0 1 N N N 15.094 22.980 0.448 -6.887 1.288 -0.666 H4 8VB 35 8VB H5 H5 H 0 1 N N N 14.473 23.539 2.038 -8.071 0.524 0.422 H5 8VB 36 8VB H6 H6 H 0 1 N N N 12.131 22.900 2.640 -4.506 0.967 -0.332 H6 8VB 37 8VB H7 H7 H 0 1 N N N 13.665 23.017 -1.309 -7.343 -0.855 2.278 H7 8VB 38 8VB H8 H8 H 0 1 N N N 11.330 22.877 -2.131 -5.552 -1.348 3.892 H8 8VB 39 8VB H9 H9 H 0 1 N N N 9.491 22.627 -0.529 -3.233 -0.689 3.400 H9 8VB 40 8VB H10 H10 H 0 1 N N N 9.992 22.419 3.056 -1.668 -0.017 1.488 H10 8VB 41 8VB H12 H12 H 0 1 N N N 6.361 20.522 1.711 -1.122 3.952 -0.776 H12 8VB 42 8VB H14 H14 H 0 1 N N N 5.006 20.730 3.810 1.357 4.144 -1.255 H14 8VB 43 8VB H15 H15 H 0 1 N N N 6.891 20.209 5.946 5.425 0.939 -1.270 H15 8VB 44 8VB H16 H16 H 0 1 N N N 4.208 18.222 8.598 5.727 -1.900 1.898 H16 8VB 45 8VB H17 H17 H 0 1 N N N 2.727 20.217 8.453 3.648 -1.036 2.890 H17 8VB 46 8VB H18 H18 H 0 1 N N N 3.442 22.235 7.229 2.449 0.824 1.818 H18 8VB 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 8VB CAH CAK DOUB Y N 1 8VB CAH CAL SING Y N 2 8VB CAK CAZ SING Y N 3 8VB CAL CBA DOUB Y N 4 8VB OAC CAW DOUB N N 5 8VB CAZ CAR SING N N 6 8VB CAZ CAP DOUB Y N 7 8VB CBA CAP SING Y N 8 8VB CBA NAS SING N N 9 8VB CAR CBE SING N N 10 8VB CAW NAS SING N N 11 8VB CAW CBC SING N N 12 8VB OAF CAV DOUB N N 13 8VB CBE CAV SING N N 14 8VB CBE CAU SING N N 15 8VB CAV OAB SING N N 16 8VB CAN CBC DOUB Y N 17 8VB CAN CAO SING Y N 18 8VB CBC SAT SING Y N 19 8VB OAA CAU DOUB N N 20 8VB CAU OAE SING N N 21 8VB CAO CBD DOUB Y N 22 8VB SAT CBD SING Y N 23 8VB CBD CAX SING N N 24 8VB CAX OAD DOUB N N 25 8VB CAX CBB SING N N 26 8VB CBB CAQ DOUB Y N 27 8VB CBB CAM SING Y N 28 8VB CAQ CAY SING Y N 29 8VB IAG CAY SING N N 30 8VB CAM CAI DOUB Y N 31 8VB CAY CAJ DOUB Y N 32 8VB CAI CAJ SING Y N 33 8VB OAE H1 SING N N 34 8VB CBE H2 SING N N 35 8VB OAB H3 SING N N 36 8VB CAR H4 SING N N 37 8VB CAR H5 SING N N 38 8VB CAP H6 SING N N 39 8VB CAK H7 SING N N 40 8VB CAH H8 SING N N 41 8VB CAL H9 SING N N 42 8VB NAS H10 SING N N 43 8VB CAN H12 SING N N 44 8VB CAO H14 SING N N 45 8VB CAQ H15 SING N N 46 8VB CAJ H16 SING N N 47 8VB CAI H17 SING N N 48 8VB CAM H18 SING N N 49 # 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 8VB InChI InChI 1.03 "InChI=1S/C22H16INO6S/c23-14-5-2-4-13(11-14)19(25)17-7-8-18(31-17)20(26)24-15-6-1-3-12(9-15)10-16(21(27)28)22(29)30/h1-9,11,16H,10H2,(H,24,26)(H,27,28)(H,29,30)" 8VB InChIKey InChI 1.03 YFWFBHQNVREQSD-UHFFFAOYSA-N 8VB SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O" 8VB SMILES CACTVS 3.385 "OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O" 8VB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2ccc(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O" 8VB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2ccc(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 8VB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic 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 8VB "Create component" 2017-03-10 EBI 8VB "Modify synonyms" 2017-03-11 RCSB 8VB "Initial release" 2018-02-21 RCSB 8VB "Modify synonyms" 2020-06-05 PDBE 8VB "Modify synonyms" 2023-09-05 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 8VB JES107 AUTHOR ? 2 8VB polotyrin AUTHOR ? #