data_F8W # _chem_comp.id F8W _chem_comp.name "4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H50 N6 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-10 _chem_comp.pdbx_modified_date 2018-08-10 _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 718.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8W _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 6GR0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F8W CAD C1 C 0 1 Y N N 49.842 21.365 24.138 -18.438 0.304 0.125 CAD F8W 1 F8W CAE C2 C 0 1 Y N N 50.081 21.162 25.474 -19.540 -0.529 0.104 CAE F8W 2 F8W OAH O1 O 0 1 N N N 50.740 20.059 25.854 -20.792 -0.001 0.158 OAH F8W 3 F8W CAF C3 C 0 1 Y N N 49.668 22.079 26.442 -19.368 -1.910 0.026 CAF F8W 4 F8W OAG O2 O 0 1 N N N 49.943 21.812 27.752 -20.453 -2.727 0.005 OAG F8W 5 F8W CAA C4 C 0 1 Y N N 48.989 23.223 26.050 -18.091 -2.452 -0.030 CAA F8W 6 F8W CAB C5 C 0 1 Y N N 48.744 23.424 24.697 -16.988 -1.627 -0.009 CAB F8W 7 F8W CAC C6 C 0 1 Y N N 49.162 22.503 23.735 -17.153 -0.241 0.064 CAC F8W 8 F8W CAI C7 C 0 1 N N N 48.911 22.746 22.390 -15.972 0.644 0.086 CAI F8W 9 F8W OAK O3 O 0 1 N N N 48.118 23.633 22.081 -16.117 1.849 0.159 OAK F8W 10 F8W NAJ N1 N 0 1 N N N 49.636 22.014 21.499 -14.733 0.116 0.027 NAJ F8W 11 F8W CAL C8 C 0 1 N N N 49.526 22.179 20.047 -13.561 0.995 0.049 CAL F8W 12 F8W CAM C9 C 0 1 N N N 50.379 23.381 19.624 -12.288 0.149 -0.030 CAM F8W 13 F8W CAN C10 C 0 1 N N N 51.883 23.052 19.636 -11.064 1.067 -0.006 CAN F8W 14 F8W NAO N2 N 0 1 N N N 52.492 22.959 20.977 -9.842 0.255 -0.082 NAO F8W 15 F8W CAP C11 C 0 1 N N N 52.366 24.201 21.775 -8.644 1.105 -0.062 CAP F8W 16 F8W CAQ C12 C 0 1 N N N 53.341 24.220 22.958 -7.394 0.226 -0.142 CAQ F8W 17 F8W CAR C13 C 0 1 N N N 52.789 23.389 24.126 -6.146 1.110 -0.121 CAR F8W 18 F8W CAS C14 C 0 1 N N N 53.846 23.282 25.237 -4.896 0.231 -0.201 CAS F8W 19 F8W NAT N3 N 0 1 N N N 53.230 22.884 26.520 -3.701 1.078 -0.181 NAT F8W 20 F8W CAU C15 C 0 1 N N N 53.925 22.898 27.671 -2.477 0.518 -0.242 CAU F8W 21 F8W OAX O4 O 0 1 N N N 55.072 23.333 27.706 -2.365 -0.688 -0.314 OAX F8W 22 F8W CAV C16 C 0 1 N N N 53.155 22.530 28.985 -1.248 1.389 -0.221 CAV F8W 23 F8W CAW C17 C 0 1 N N N 53.339 21.104 29.592 0.002 0.510 -0.301 CAW F8W 24 F8W CBW C18 C 0 1 N N N 52.327 20.301 28.921 -0.030 -0.511 0.807 CBW F8W 25 F8W OBY O5 O 0 1 N N N 51.400 19.880 29.685 -0.063 -0.110 2.088 OBY F8W 26 F8W OBX O6 O 0 1 N N N 52.502 20.155 27.689 -0.026 -1.690 0.543 OBX F8W 27 F8W OAY O7 O 0 1 N N N 52.954 20.976 31.004 0.034 -0.159 -1.564 OAY F8W 28 F8W CAZ C19 C 0 1 N N N 54.737 20.490 29.324 1.250 1.383 -0.155 CAZ F8W 29 F8W CBA C20 C 0 1 N N N 54.912 19.079 29.955 2.481 0.517 -0.234 CBA F8W 30 F8W OBD O8 O 0 1 N N N 55.710 18.903 30.868 2.371 -0.681 -0.392 OBD F8W 31 F8W NBB N4 N 0 1 N N N 54.164 18.083 29.452 3.704 1.073 -0.129 NBB F8W 32 F8W CBC C21 C 0 1 N N N 54.276 16.686 29.911 4.900 0.231 -0.206 CBC F8W 33 F8W CBE C22 C 0 1 N N N 53.491 16.404 31.196 6.148 1.104 -0.060 CBE F8W 34 F8W CBF C23 C 0 1 N N N 53.868 14.997 31.672 7.398 0.225 -0.140 CBF F8W 35 F8W CBG C24 C 0 1 N N N 52.846 14.455 32.688 8.646 1.098 0.007 CBG F8W 36 F8W NBH N5 N 0 1 N N N 53.243 13.131 33.231 9.846 0.254 -0.070 NBH F8W 37 F8W CBI C25 C 0 1 N N N 53.142 12.023 32.246 11.066 1.060 0.067 CBI F8W 38 F8W CBJ C26 C 0 1 N N N 51.675 11.597 31.997 12.292 0.148 -0.018 CBJ F8W 39 F8W CBK C27 C 0 1 N N N 51.304 11.610 30.489 13.563 0.988 0.124 CBK F8W 40 F8W NBL N6 N 0 1 N N N 50.981 12.987 30.075 14.737 0.115 0.043 NBL F8W 41 F8W CBM C28 C 0 1 N N N 49.728 13.482 30.125 15.974 0.638 0.144 CBM F8W 42 F8W OBO O9 O 0 1 N N N 48.747 12.814 30.456 16.117 1.835 0.302 OBO F8W 43 F8W CBN C29 C 0 1 Y N N 49.556 14.818 29.745 17.157 -0.241 0.062 CBN F8W 44 F8W CBT C30 C 0 1 Y N N 50.595 15.570 29.196 18.441 0.299 0.172 CBT F8W 45 F8W CBS C31 C 0 1 Y N N 50.373 16.887 28.840 19.544 -0.529 0.100 CBS F8W 46 F8W OBU O10 O 0 1 N N N 51.343 17.661 28.286 20.795 -0.006 0.207 OBU F8W 47 F8W CBR C32 C 0 1 Y N N 49.133 17.471 29.014 19.375 -1.901 -0.082 CBR F8W 48 F8W OBV O11 O 0 1 N N N 49.028 18.770 28.619 20.461 -2.714 -0.151 OBV F8W 49 F8W CBQ C33 C 0 1 Y N N 48.084 16.742 29.557 18.099 -2.438 -0.191 CBQ F8W 50 F8W CBP C34 C 0 1 Y N N 48.301 15.417 29.915 16.995 -1.617 -0.120 CBP F8W 51 F8W H1 H1 H 0 1 N N N 50.181 20.645 23.408 -18.569 1.374 0.185 H1 F8W 52 F8W H2 H2 H 0 1 N N N 51.355 20.279 26.544 -21.173 0.199 -0.708 H2 F8W 53 F8W H3 H3 H 0 1 N N N 49.607 22.515 28.296 -20.785 -2.916 -0.883 H3 F8W 54 F8W H4 H4 H 0 1 N N N 48.657 23.944 26.782 -17.962 -3.522 -0.091 H4 F8W 55 F8W H5 H5 H 0 1 N N N 48.218 24.313 24.383 -15.996 -2.051 -0.053 H5 F8W 56 F8W H6 H6 H 0 1 N N N 50.275 21.331 21.853 -14.618 -0.845 -0.031 H6 F8W 57 F8W H7 H7 H 0 1 N N N 48.475 22.356 19.773 -13.599 1.674 -0.803 H7 F8W 58 F8W H8 H8 H 0 1 N N N 49.889 21.271 19.543 -13.557 1.572 0.974 H8 F8W 59 F8W H9 H9 H 0 1 N N N 50.191 24.212 20.320 -12.250 -0.529 0.822 H9 F8W 60 F8W H10 H10 H 0 1 N N N 50.089 23.682 18.606 -12.292 -0.428 -0.954 H10 F8W 61 F8W H11 H11 H 0 1 N N N 52.025 22.086 19.129 -11.102 1.746 -0.858 H11 F8W 62 F8W H12 H12 H 0 1 N N N 52.409 23.840 19.077 -11.060 1.644 0.918 H12 F8W 63 F8W H13 H13 H 0 1 N N N 52.045 22.216 21.476 -9.814 -0.427 0.661 H13 F8W 64 F8W H15 H15 H 0 1 N N N 52.577 25.064 21.126 -8.665 1.784 -0.914 H15 F8W 65 F8W H16 H16 H 0 1 N N N 51.338 24.274 22.160 -8.623 1.682 0.863 H16 F8W 66 F8W H17 H17 H 0 1 N N N 54.306 23.799 22.638 -7.372 -0.454 0.711 H17 F8W 67 F8W H18 H18 H 0 1 N N N 53.487 25.259 23.290 -7.415 -0.352 -1.066 H18 F8W 68 F8W H19 H19 H 0 1 N N N 51.887 23.876 24.526 -6.168 1.789 -0.973 H19 F8W 69 F8W H20 H20 H 0 1 N N N 52.533 22.381 23.768 -6.125 1.688 0.803 H20 F8W 70 F8W H21 H21 H 0 1 N N N 54.595 22.530 24.949 -4.875 -0.448 0.651 H21 F8W 71 F8W H22 H22 H 0 1 N N N 54.337 24.259 25.362 -4.917 -0.347 -1.125 H22 F8W 72 F8W H23 H23 H 0 1 N N N 52.272 22.597 26.532 -3.791 2.042 -0.123 H23 F8W 73 F8W H24 H24 H 0 1 N N N 53.467 23.251 29.755 -1.269 2.068 -1.074 H24 F8W 74 F8W H25 H25 H 0 1 N N N 52.082 22.656 28.777 -1.227 1.966 0.703 H25 F8W 75 F8W H26 H26 H 0 1 N N N 50.771 19.382 29.176 -0.083 -0.801 2.764 H26 F8W 76 F8W H27 H27 H 0 1 N N N 53.559 21.471 31.544 0.056 0.438 -2.325 H27 F8W 77 F8W H28 H28 H 0 1 N N N 54.881 20.408 28.237 1.273 2.121 -0.957 H28 F8W 78 F8W H29 H29 H 0 1 N N N 55.501 21.160 29.746 1.226 1.893 0.808 H29 F8W 79 F8W H30 H30 H 0 1 N N N 53.502 18.298 28.734 3.792 2.031 -0.003 H30 F8W 80 F8W H31 H31 H 0 1 N N N 53.895 16.026 29.117 4.877 -0.507 0.596 H31 F8W 81 F8W H32 H32 H 0 1 N N N 55.337 16.463 30.095 4.925 -0.279 -1.169 H32 F8W 82 F8W H33 H33 H 0 1 N N N 53.755 17.144 31.966 6.172 1.842 -0.861 H33 F8W 83 F8W H34 H34 H 0 1 N N N 52.411 16.454 30.994 6.124 1.614 0.903 H34 F8W 84 F8W H35 H35 H 0 1 N N N 53.902 14.322 30.804 7.375 -0.513 0.662 H35 F8W 85 F8W H36 H36 H 0 1 N N N 54.860 15.033 32.147 7.422 -0.285 -1.103 H36 F8W 86 F8W H37 H37 H 0 1 N N N 52.762 15.169 33.521 8.669 1.836 -0.795 H37 F8W 87 F8W H38 H38 H 0 1 N N N 51.870 14.356 32.190 8.622 1.608 0.970 H38 F8W 88 F8W H39 H39 H 0 1 N N N 52.649 12.918 34.007 9.859 -0.279 -0.927 H39 F8W 89 F8W H41 H41 H 0 1 N N N 53.703 11.157 32.628 11.106 1.798 -0.735 H41 F8W 90 F8W H42 H42 H 0 1 N N N 53.582 12.354 31.294 11.059 1.570 1.030 H42 F8W 91 F8W H43 H43 H 0 1 N N N 51.010 12.292 32.531 12.252 -0.590 0.783 H43 F8W 92 F8W H44 H44 H 0 1 N N N 51.531 10.579 32.388 12.299 -0.362 -0.982 H44 F8W 93 F8W H45 H45 H 0 1 N N N 50.431 10.962 30.320 13.603 1.726 -0.677 H45 F8W 94 F8W H46 H46 H 0 1 N N N 52.155 11.240 29.899 13.556 1.498 1.088 H46 F8W 95 F8W H47 H47 H 0 1 N N N 51.719 13.576 29.745 14.623 -0.840 -0.083 H47 F8W 96 F8W H48 H48 H 0 1 N N N 51.568 15.125 29.050 18.570 1.362 0.312 H48 F8W 97 F8W H49 H49 H 0 1 N N N 51.146 18.577 28.443 21.185 0.257 -0.637 H49 F8W 98 F8W H50 H50 H 0 1 N N N 48.144 19.079 28.778 20.747 -3.062 0.704 H50 F8W 99 F8W H51 H51 H 0 1 N N N 47.115 17.197 29.699 17.972 -3.501 -0.332 H51 F8W 100 F8W H52 H52 H 0 1 N N N 47.489 14.839 30.331 16.003 -2.038 -0.201 H52 F8W 101 # 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 F8W CAM CAN SING N N 1 F8W CAM CAL SING N N 2 F8W CAN NAO SING N N 3 F8W CAL NAJ SING N N 4 F8W NAO CAP SING N N 5 F8W NAJ CAI SING N N 6 F8W CAP CAQ SING N N 7 F8W OAK CAI DOUB N N 8 F8W CAI CAC SING N N 9 F8W CAQ CAR SING N N 10 F8W CAC CAD DOUB Y N 11 F8W CAC CAB SING Y N 12 F8W CAR CAS SING N N 13 F8W CAD CAE SING Y N 14 F8W CAB CAA DOUB Y N 15 F8W CAS NAT SING N N 16 F8W CAE OAH SING N N 17 F8W CAE CAF DOUB Y N 18 F8W CAA CAF SING Y N 19 F8W CAF OAG SING N N 20 F8W NAT CAU SING N N 21 F8W CAU OAX DOUB N N 22 F8W CAU CAV SING N N 23 F8W OBX CBW DOUB N N 24 F8W OBU CBS SING N N 25 F8W OBV CBR SING N N 26 F8W CBS CBR DOUB Y N 27 F8W CBS CBT SING Y N 28 F8W CBW CAW SING N N 29 F8W CBW OBY SING N N 30 F8W CAV CAW SING N N 31 F8W CBR CBQ SING Y N 32 F8W CBT CBN DOUB Y N 33 F8W CAZ CAW SING N N 34 F8W CAZ CBA SING N N 35 F8W NBB CBC SING N N 36 F8W NBB CBA SING N N 37 F8W CBQ CBP DOUB Y N 38 F8W CAW OAY SING N N 39 F8W CBN CBP SING Y N 40 F8W CBN CBM SING N N 41 F8W CBC CBE SING N N 42 F8W CBA OBD DOUB N N 43 F8W NBL CBM SING N N 44 F8W NBL CBK SING N N 45 F8W CBM OBO DOUB N N 46 F8W CBK CBJ SING N N 47 F8W CBE CBF SING N N 48 F8W CBF CBG SING N N 49 F8W CBJ CBI SING N N 50 F8W CBI NBH SING N N 51 F8W CBG NBH SING N N 52 F8W CAD H1 SING N N 53 F8W OAH H2 SING N N 54 F8W OAG H3 SING N N 55 F8W CAA H4 SING N N 56 F8W CAB H5 SING N N 57 F8W NAJ H6 SING N N 58 F8W CAL H7 SING N N 59 F8W CAL H8 SING N N 60 F8W CAM H9 SING N N 61 F8W CAM H10 SING N N 62 F8W CAN H11 SING N N 63 F8W CAN H12 SING N N 64 F8W NAO H13 SING N N 65 F8W CAP H15 SING N N 66 F8W CAP H16 SING N N 67 F8W CAQ H17 SING N N 68 F8W CAQ H18 SING N N 69 F8W CAR H19 SING N N 70 F8W CAR H20 SING N N 71 F8W CAS H21 SING N N 72 F8W CAS H22 SING N N 73 F8W NAT H23 SING N N 74 F8W CAV H24 SING N N 75 F8W CAV H25 SING N N 76 F8W OBY H26 SING N N 77 F8W OAY H27 SING N N 78 F8W CAZ H28 SING N N 79 F8W CAZ H29 SING N N 80 F8W NBB H30 SING N N 81 F8W CBC H31 SING N N 82 F8W CBC H32 SING N N 83 F8W CBE H33 SING N N 84 F8W CBE H34 SING N N 85 F8W CBF H35 SING N N 86 F8W CBF H36 SING N N 87 F8W CBG H37 SING N N 88 F8W CBG H38 SING N N 89 F8W NBH H39 SING N N 90 F8W CBI H41 SING N N 91 F8W CBI H42 SING N N 92 F8W CBJ H43 SING N N 93 F8W CBJ H44 SING N N 94 F8W CBK H45 SING N N 95 F8W CBK H46 SING N N 96 F8W NBL H47 SING N N 97 F8W CBT H48 SING N N 98 F8W OBU H49 SING N N 99 F8W OBV H50 SING N N 100 F8W CBQ H51 SING N N 101 F8W CBP H52 SING N N 102 # 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 F8W InChI InChI 1.03 ;InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50) ; F8W InChIKey InChI 1.03 GKIMOVAPSAVJHZ-UHFFFAOYSA-N F8W SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2" F8W SMILES CACTVS 3.385 "OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2" F8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)(C(=O)O)O)O)O" F8W SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)(C(=O)O)O)O)O" # 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 F8W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic 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 F8W "Create component" 2018-06-10 EBI F8W "Initial release" 2018-08-15 RCSB #