data_F2H # _chem_comp.id F2H _chem_comp.name "4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H22 N4 O15 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -4 _chem_comp.pdbx_initial_date 2018-05-18 _chem_comp.pdbx_modified_date 2019-05-24 _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 866.827 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2H _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 6GJW _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 F2H OAN O1 O 0 1 N N N 3.607 -13.965 22.146 -6.727 -1.852 1.300 OAN F2H 1 F2H SCE S1 S 0 1 N N N 3.955 -12.487 22.294 -8.165 -2.015 1.156 SCE F2H 2 F2H OAH O2 O 0 1 N N N 5.312 -12.123 21.612 -8.520 -2.633 -0.112 OAH F2H 3 F2H OAI O3 O -1 1 N N N 3.992 -12.377 23.807 -8.752 -2.715 2.288 OAI F2H 4 F2H CBW C1 C 0 1 Y N N 2.660 -11.464 21.875 -8.861 -0.396 1.144 CBW F2H 5 F2H CCA C2 C 0 1 Y N N 2.605 -10.070 22.220 -8.267 0.622 0.381 CCA F2H 6 F2H CAX C3 C 0 1 Y N N 1.561 -12.133 21.274 -9.980 -0.127 1.871 CAX F2H 7 F2H CAR C4 C 0 1 Y N N 0.411 -11.459 20.961 -10.547 1.146 1.869 CAR F2H 8 F2H CBD C5 C 0 1 Y N N 0.326 -10.114 21.266 -9.998 2.157 1.141 CBD F2H 9 F2H CBY C6 C 0 1 Y N N 1.402 -9.403 21.894 -8.839 1.918 0.384 CBY F2H 10 F2H CBU C7 C 0 1 Y N N 1.292 -8.042 22.170 -8.245 2.937 -0.380 CBU F2H 11 F2H SCC S2 S 0 1 N N N -0.144 -7.209 21.813 -8.953 4.550 -0.399 SCC F2H 12 F2H OAL O4 O 0 1 N N N -0.258 -7.112 20.258 -8.453 5.214 -1.593 OAL F2H 13 F2H OAE O5 O -1 1 N N N -0.138 -5.843 22.487 -10.397 4.374 -0.437 OAE F2H 14 F2H OAD O6 O 0 1 N N N -1.278 -8.020 22.438 -8.516 5.215 0.819 OAD F2H 15 F2H CBB C8 C 0 1 Y N N 2.303 -7.348 22.804 -7.122 2.678 -1.105 CBB F2H 16 F2H CAZ C9 C 0 1 Y N N 3.491 -7.960 23.119 -6.544 1.411 -1.105 CAZ F2H 17 F2H CBS C10 C 0 1 Y N N 3.633 -9.312 22.868 -7.109 0.378 -0.389 CBS F2H 18 F2H NBJ N1 N 0 1 N N N 4.809 -9.881 23.149 -6.528 -0.890 -0.406 NBJ F2H 19 F2H CBM C11 C 0 1 N N N 5.472 -9.789 24.337 -5.188 -1.019 -0.339 CBM F2H 20 F2H OAB O7 O 0 1 N N N 5.047 -9.229 25.362 -4.483 -0.029 -0.327 OAB F2H 21 F2H CBQ C12 C 0 1 Y N N 6.721 -10.450 24.343 -4.577 -2.363 -0.280 CBQ F2H 22 F2H CBF C13 C 0 1 Y N N 7.758 -10.053 23.464 -3.204 -2.499 -0.073 CBF F2H 23 F2H CAV C14 C 0 1 Y N N 6.968 -11.527 25.212 -5.372 -3.501 -0.424 CAV F2H 24 F2H CAP C15 C 0 1 Y N N 8.232 -12.158 25.228 -4.799 -4.755 -0.368 CAP F2H 25 F2H CAT C16 C 0 1 Y N N 9.217 -11.744 24.338 -3.438 -4.890 -0.170 CAT F2H 26 F2H CBO C17 C 0 1 Y N N 8.997 -10.703 23.444 -2.638 -3.763 -0.019 CBO F2H 27 F2H NBH N2 N 0 1 N N N 10.053 -10.355 22.680 -1.261 -3.905 0.187 NBH F2H 28 F2H CBL C18 C 0 1 N N N 10.076 -10.359 21.305 -0.405 -3.006 -0.338 CBL F2H 29 F2H OAA O8 O 0 1 N N N 9.099 -10.614 20.594 -0.832 -2.038 -0.938 OAA F2H 30 F2H NBI N3 N 0 1 N N N 11.232 -9.945 20.782 0.924 -3.180 -0.198 NBI F2H 31 F2H CBP C19 C 0 1 Y N N 11.571 -9.972 19.467 1.811 -2.211 -0.680 CBP F2H 32 F2H CBG C20 C 0 1 Y N N 12.898 -9.568 19.249 2.990 -1.949 0.001 CBG F2H 33 F2H CAU C21 C 0 1 Y N N 10.840 -10.460 18.379 1.513 -1.514 -1.845 CAU F2H 34 F2H CAQ C22 C 0 1 Y N N 11.443 -10.477 17.109 2.386 -0.556 -2.326 CAQ F2H 35 F2H CAW C23 C 0 1 Y N N 12.765 -10.040 16.928 3.560 -0.285 -1.652 CAW F2H 36 F2H CBR C24 C 0 1 Y N N 13.536 -9.584 17.998 3.871 -0.983 -0.483 CBR F2H 37 F2H CBN C25 C 0 1 N N N 14.885 -9.125 17.909 5.127 -0.694 0.241 CBN F2H 38 F2H OAC O9 O 0 1 N N N 15.251 -8.331 17.033 5.390 -1.295 1.264 OAC F2H 39 F2H NBK N4 N 0 1 N N N 15.722 -9.693 18.832 5.980 0.236 -0.233 NBK F2H 40 F2H CBT C26 C 0 1 Y N N 17.007 -9.379 19.126 7.181 0.484 0.431 CBT F2H 41 F2H CCB C27 C 0 1 Y N N 17.853 -10.346 19.752 8.368 0.700 -0.300 CCB F2H 42 F2H CBX C28 C 0 1 Y N N 17.495 -11.688 19.983 8.374 0.672 -1.704 CBX F2H 43 F2H SCF S3 S 0 1 N N N 16.018 -12.381 19.494 6.883 0.362 -2.589 SCF F2H 44 F2H OAO O10 O 0 1 N N N 15.961 -12.207 17.982 7.268 -0.014 -3.941 OAO F2H 45 F2H OAK O11 O -1 1 N N N 14.687 -11.775 20.157 6.200 -0.719 -1.896 OAK F2H 46 F2H OAJ O12 O 0 1 N N N 16.095 -13.898 19.636 6.116 1.598 -2.564 OAJ F2H 47 F2H CAY C29 C 0 1 Y N N 18.391 -12.595 20.575 9.538 0.885 -2.377 CAY F2H 48 F2H CAS C30 C 0 1 Y N N 19.659 -12.206 20.958 10.727 1.131 -1.693 CAS F2H 49 F2H CBE C31 C 0 1 Y N N 20.027 -10.900 20.722 10.759 1.166 -0.333 CBE F2H 50 F2H CBZ C32 C 0 1 Y N N 19.156 -9.972 20.126 9.576 0.951 0.396 CBZ F2H 51 F2H CBV C33 C 0 1 Y N N 19.599 -8.665 19.930 9.571 0.981 1.801 CBV F2H 52 F2H SCD S4 S 0 1 N N N 21.266 -8.123 20.306 11.066 1.292 2.681 SCD F2H 53 F2H OAM O13 O 0 1 N N N 22.149 -9.134 19.633 12.121 0.574 1.983 OAM F2H 54 F2H OAG O14 O -1 1 N N N 21.530 -8.070 21.821 11.276 2.731 2.656 OAG F2H 55 F2H OAF O15 O 0 1 N N N 21.536 -6.835 19.490 10.868 0.793 4.033 OAF F2H 56 F2H CBC C34 C 0 1 Y N N 18.761 -7.744 19.336 8.411 0.770 2.481 CBC F2H 57 F2H CBA C35 C 0 1 Y N N 17.472 -8.108 18.978 7.218 0.526 1.809 CBA F2H 58 F2H H1 H1 H 0 1 N N N 1.633 -13.189 21.061 -10.436 -0.911 2.457 H1 F2H 59 F2H H2 H2 H 0 1 N N N -0.414 -11.969 20.485 -11.439 1.332 2.450 H2 F2H 60 F2H H3 H3 H 0 1 N N N -0.581 -9.580 21.023 -10.449 3.138 1.149 H3 F2H 61 F2H H4 H4 H 0 1 N N N 2.157 -6.308 23.056 -6.673 3.467 -1.689 H4 F2H 62 F2H H5 H5 H 0 1 N N N 4.301 -7.395 23.556 -5.653 1.232 -1.689 H5 F2H 63 F2H H6 H6 H 0 1 N N N 5.240 -10.421 22.426 -7.089 -1.679 -0.466 H6 F2H 64 F2H H7 H7 H 0 1 N N N 7.588 -9.226 22.791 -2.584 -1.622 0.043 H7 F2H 65 F2H H8 H8 H 0 1 N N N 6.187 -11.874 25.872 -6.437 -3.401 -0.579 H8 F2H 66 F2H H9 H9 H 0 1 N N N 8.432 -12.957 25.927 -5.416 -5.635 -0.480 H9 F2H 67 F2H H10 H10 H 0 1 N N N 10.175 -12.243 24.342 -2.995 -5.874 -0.127 H10 F2H 68 F2H H11 H11 H 0 1 N N N 10.887 -10.071 23.152 -0.923 -4.650 0.708 H11 F2H 69 F2H H12 H12 H 0 1 N N N 11.912 -9.581 21.418 1.266 -3.977 0.236 H12 F2H 70 F2H H13 H13 H 0 1 N N N 13.466 -9.222 20.100 3.225 -2.492 0.905 H13 F2H 71 F2H H14 H14 H 0 1 N N N 9.830 -10.818 18.512 0.597 -1.722 -2.377 H14 F2H 72 F2H H15 H15 H 0 1 N N N 10.880 -10.832 16.259 2.150 -0.018 -3.232 H15 F2H 73 F2H H16 H16 H 0 1 N N N 13.195 -10.057 15.938 4.239 0.465 -2.030 H16 F2H 74 F2H H17 H17 H 0 1 N N N 15.330 -10.444 19.363 5.758 0.732 -1.037 H17 F2H 75 F2H H18 H18 H 0 1 N N N 18.081 -13.617 20.733 9.540 0.862 -3.457 H18 F2H 76 F2H H19 H19 H 0 1 N N N 20.339 -12.902 21.427 11.637 1.296 -2.251 H19 F2H 77 F2H H20 H20 H 0 1 N N N 21.018 -10.578 21.005 11.688 1.357 0.184 H20 F2H 78 F2H H21 H21 H 0 1 N N N 19.109 -6.739 19.150 8.417 0.795 3.561 H21 F2H 79 F2H H22 H22 H 0 1 N N N 16.814 -7.357 18.567 6.310 0.366 2.372 H22 F2H 80 # # 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 F2H CAW CAQ DOUB Y N 1 F2H CAW CBR SING Y N 2 F2H OAC CBN DOUB N N 3 F2H CAQ CAU SING Y N 4 F2H CBN CBR SING N N 5 F2H CBN NBK SING N N 6 F2H OAO SCF DOUB N N 7 F2H CBR CBG DOUB Y N 8 F2H CAU CBP DOUB Y N 9 F2H NBK CBT SING N N 10 F2H CBA CBT DOUB Y N 11 F2H CBA CBC SING Y N 12 F2H CBT CCB SING Y N 13 F2H CBG CBP SING Y N 14 F2H CBC CBV DOUB Y N 15 F2H CBP NBI SING N N 16 F2H OAF SCD DOUB N N 17 F2H SCF OAJ DOUB N N 18 F2H SCF CBX SING N N 19 F2H SCF OAK SING N N 20 F2H OAM SCD DOUB N N 21 F2H CCB CBX DOUB Y N 22 F2H CCB CBZ SING Y N 23 F2H CBV CBZ SING Y N 24 F2H CBV SCD SING N N 25 F2H CBX CAY SING Y N 26 F2H CBZ CBE DOUB Y N 27 F2H OAL SCC DOUB N N 28 F2H SCD OAG SING N N 29 F2H CAY CAS DOUB Y N 30 F2H OAA CBL DOUB N N 31 F2H CBE CAS SING Y N 32 F2H NBI CBL SING N N 33 F2H CAR CBD DOUB Y N 34 F2H CAR CAX SING Y N 35 F2H CBD CBY SING Y N 36 F2H CAX CBW DOUB Y N 37 F2H CBL NBH SING N N 38 F2H OAH SCE DOUB N N 39 F2H SCC CBU SING N N 40 F2H SCC OAD DOUB N N 41 F2H SCC OAE SING N N 42 F2H CBW CCA SING Y N 43 F2H CBW SCE SING N N 44 F2H CBY CBU DOUB Y N 45 F2H CBY CCA SING Y N 46 F2H OAN SCE DOUB N N 47 F2H CBU CBB SING Y N 48 F2H CCA CBS DOUB Y N 49 F2H SCE OAI SING N N 50 F2H NBH CBO SING N N 51 F2H CBB CAZ DOUB Y N 52 F2H CBS CAZ SING Y N 53 F2H CBS NBJ SING N N 54 F2H NBJ CBM SING N N 55 F2H CBO CBF DOUB Y N 56 F2H CBO CAT SING Y N 57 F2H CBF CBQ SING Y N 58 F2H CBM CBQ SING N N 59 F2H CBM OAB DOUB N N 60 F2H CAT CAP DOUB Y N 61 F2H CBQ CAV DOUB Y N 62 F2H CAV CAP SING Y N 63 F2H CAX H1 SING N N 64 F2H CAR H2 SING N N 65 F2H CBD H3 SING N N 66 F2H CBB H4 SING N N 67 F2H CAZ H5 SING N N 68 F2H NBJ H6 SING N N 69 F2H CBF H7 SING N N 70 F2H CAV H8 SING N N 71 F2H CAP H9 SING N N 72 F2H CAT H10 SING N N 73 F2H NBH H11 SING N N 74 F2H NBI H12 SING N N 75 F2H CBG H13 SING N N 76 F2H CAU H14 SING N N 77 F2H CAQ H15 SING N N 78 F2H CAW H16 SING N N 79 F2H NBK H17 SING N N 80 F2H CAY H18 SING N N 81 F2H CAS H19 SING N N 82 F2H CBE H20 SING N N 83 F2H CBC H21 SING N N 84 F2H CBA H22 SING N N 85 # # 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 F2H InChI InChI 1.03 "InChI=1S/C35H26N4O15S4/c40-33(38-25-13-15-27(55(43,44)45)23-9-3-11-29(31(23)25)57(49,50)51)19-5-1-7-21(17-19)36-35(42)37-22-8-2-6-20(18-22)34(41)39-26-14-16-28(56(46,47)48)24-10-4-12-30(32(24)26)58(52,53)54/h1-18H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4" F2H InChIKey InChI 1.03 DKTDCAGZLFSGDS-UHFFFAOYSA-J F2H SMILES_CANONICAL CACTVS 3.385 "[O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O" F2H SMILES CACTVS 3.385 "[O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O" F2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc5ccc(c6c5c(ccc6)S(=O)(=O)[O-])S(=O)(=O)[O-]" F2H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc5ccc(c6c5c(ccc6)S(=O)(=O)[O-])S(=O)(=O)[O-]" # _pdbx_chem_comp_identifier.comp_id F2H _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 "4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F2H "Create component" 2018-05-18 RCSB F2H "Initial release" 2019-05-29 RCSB ##