data_9LZ # _chem_comp.id 9LZ _chem_comp.name ;(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-3-sulfo-propanoyl]amino]-3-sulfo-propanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H51 F N8 O18 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-02 _chem_comp.pdbx_modified_date 2018-06-08 _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 1075.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LZ _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 5O5U _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 9LZ OAA O1 O 0 1 N N N 12.995 46.866 39.642 -13.953 -6.982 -2.398 OAA 9LZ 1 9LZ CBZ C1 C 0 1 N N N 13.762 47.481 40.403 -14.604 -5.964 -2.407 CBZ 9LZ 2 9LZ OAN O2 O 0 1 N N N 13.761 48.722 40.583 -15.530 -5.767 -3.358 OAN 9LZ 3 9LZ CBK C2 C 0 1 N N N 14.908 46.703 41.055 -14.379 -4.917 -1.347 CBK 9LZ 4 9LZ CBM C3 C 0 1 N N N 14.679 45.169 41.151 -13.282 -5.387 -0.389 CBM 9LZ 5 9LZ CCQ C4 C 0 1 N N S 16.034 44.462 41.493 -13.054 -4.324 0.687 CCQ 9LZ 6 9LZ CCB C5 C 0 1 N N N 17.003 44.655 40.287 -12.063 -4.839 1.699 CCB 9LZ 7 9LZ OAP O3 O 0 1 N N N 17.899 45.547 40.350 -12.333 -5.953 2.396 OAP 9LZ 8 9LZ OAC O4 O 0 1 N N N 16.875 43.850 39.333 -11.026 -4.248 1.883 OAC 9LZ 9 9LZ NBV N1 N 0 1 N N N 16.705 45.034 42.661 -12.530 -3.105 0.066 NBV 9LZ 10 9LZ CCC C6 C 0 1 N N N 17.953 44.628 42.964 -12.716 -1.911 0.663 CCC 9LZ 11 9LZ OAD O5 O 0 1 N N N 18.379 43.556 42.497 -13.318 -1.846 1.717 OAD 9LZ 12 9LZ N N2 N 0 1 N N N 18.626 45.359 43.855 -12.233 -0.790 0.092 N 9LZ 13 9LZ CA C7 C 0 1 N N S 19.937 44.938 44.436 -12.435 0.508 0.741 CA 9LZ 14 9LZ C C8 C 0 1 N N N 20.028 45.528 45.843 -13.781 1.061 0.350 C 9LZ 15 9LZ OXT O6 O 0 1 N N N 19.389 46.584 46.078 -14.499 0.435 -0.394 OXT 9LZ 16 9LZ O O7 O 0 1 N N N 20.755 44.952 46.650 -14.184 2.249 0.829 O 9LZ 17 9LZ CB C9 C 0 1 N N N 21.133 45.381 43.514 -11.337 1.477 0.297 CB 9LZ 18 9LZ CBI C10 C 0 1 N N N 21.311 46.913 43.363 -9.982 0.978 0.802 CBI 9LZ 19 9LZ CBH C11 C 0 1 N N N 22.075 47.563 44.550 -8.884 1.947 0.358 CBH 9LZ 20 9LZ CBJ C12 C 0 1 N N N 22.090 49.109 44.372 -7.529 1.448 0.863 CBJ 9LZ 21 9LZ NBS N3 N 0 1 N N N 22.982 49.485 43.275 -6.478 2.375 0.438 NBS 9LZ 22 9LZ CCF C13 C 0 1 N N N 24.200 50.050 43.491 -5.194 2.137 0.771 CCF 9LZ 23 9LZ OAG O8 O 0 1 N N N 24.687 50.265 44.599 -4.908 1.155 1.422 OAG 9LZ 24 9LZ CCR C14 C 0 1 N N S 24.984 50.288 42.206 -4.112 3.091 0.333 CCR 9LZ 25 9LZ CBO C15 C 0 1 N N N 26.203 49.298 42.125 -4.089 3.170 -1.195 CBO 9LZ 26 9LZ CCK C16 C 0 1 Y N N 25.720 47.945 42.256 -3.093 4.214 -1.629 CCK 9LZ 27 9LZ CBG C17 C 0 1 Y N N 25.759 47.280 43.496 -1.800 3.855 -1.852 CBG 9LZ 28 9LZ CCO C18 C 0 1 Y N N 25.228 45.969 43.633 -0.868 4.826 -2.257 CCO 9LZ 29 9LZ CBD C19 C 0 1 Y N N 25.281 45.279 44.856 0.475 4.493 -2.497 CBD 9LZ 30 9LZ CAU C20 C 0 1 Y N N 24.796 43.970 44.992 1.349 5.461 -2.889 CAU 9LZ 31 9LZ CAT C21 C 0 1 Y N N 24.233 43.330 43.851 0.932 6.780 -3.056 CAT 9LZ 32 9LZ CBC C22 C 0 1 Y N N 24.190 43.990 42.619 -0.361 7.139 -2.832 CBC 9LZ 33 9LZ CCN C23 C 0 1 Y N N 24.672 45.320 42.500 -1.293 6.168 -2.427 CCN 9LZ 34 9LZ CBE C24 C 0 1 Y N N 24.631 45.980 41.274 -2.637 6.501 -2.187 CBE 9LZ 35 9LZ CBB C25 C 0 1 Y N N 25.138 47.298 41.152 -3.512 5.533 -1.802 CBB 9LZ 36 9LZ NBW N4 N 0 1 N N N 25.414 51.708 42.145 -2.815 2.614 0.817 NBW 9LZ 37 9LZ CCD C26 C 0 1 N N N 25.384 52.432 41.036 -1.804 3.485 1.006 CCD 9LZ 38 9LZ OAE O9 O 0 1 N N N 25.015 51.978 39.942 -1.969 4.667 0.775 OAE 9LZ 39 9LZ CCL C27 C 0 1 Y N N 25.846 53.778 41.179 -0.494 3.003 1.494 CCL 9LZ 40 9LZ CBA C28 C 0 1 Y N N 26.532 54.348 40.106 -0.299 1.646 1.754 CBA 9LZ 41 9LZ CAX C29 C 0 1 Y N N 27.013 55.657 40.187 0.925 1.202 2.209 CAX 9LZ 42 9LZ CAZ C30 C 0 1 Y N N 25.606 54.537 42.361 0.555 3.902 1.691 CAZ 9LZ 43 9LZ CAW C31 C 0 1 Y N N 26.092 55.881 42.445 1.775 3.446 2.146 CAW 9LZ 44 9LZ CCJ C32 C 0 1 Y N N 26.798 56.401 41.346 1.959 2.100 2.408 CCJ 9LZ 45 9LZ CBN C33 C 0 1 N N N 27.313 57.716 41.247 3.294 1.609 2.905 CBN 9LZ 46 9LZ NBT N5 N 0 1 N N N 27.375 58.562 42.435 4.142 1.259 1.763 NBT 9LZ 47 9LZ CCG C34 C 0 1 N N N 28.360 58.479 43.337 5.390 0.793 1.968 CCG 9LZ 48 9LZ OAH O10 O 0 1 N N N 29.173 57.553 43.421 5.811 0.664 3.098 OAH 9LZ 49 9LZ CCS C35 C 0 1 N N S 28.311 59.616 44.371 6.263 0.433 0.793 CCS 9LZ 50 9LZ CBP C36 C 0 1 N N N 28.358 59.048 45.742 6.469 1.669 -0.086 CBP 9LZ 51 9LZ SCU S1 S 0 1 N N N 26.644 58.550 45.984 7.395 1.203 -1.575 SCU 9LZ 52 9LZ OAQ O11 O 0 1 N N N 25.696 58.959 44.854 6.604 0.371 -2.414 OAQ 9LZ 53 9LZ OAK O12 O 0 1 N N N 26.245 59.275 47.278 7.534 2.501 -2.357 OAK 9LZ 54 9LZ OAJ O13 O 0 1 N N N 26.642 57.035 46.138 8.730 0.850 -1.242 OAJ 9LZ 55 9LZ NBY N6 N 0 1 N N N 29.314 60.696 44.164 7.561 -0.044 1.277 NBY 9LZ 56 9LZ CCH C37 C 0 1 N N N 30.656 60.721 44.379 8.302 -0.871 0.513 CCH 9LZ 57 9LZ OAI O14 O 0 1 N N N 31.356 59.787 44.781 7.894 -1.220 -0.575 OAI 9LZ 58 9LZ CCT C38 C 0 1 N N R 31.231 62.110 43.985 9.637 -1.362 1.011 CCT 9LZ 59 9LZ CBQ C39 C 0 1 N N N 31.424 62.191 42.456 10.558 -0.167 1.263 CBQ 9LZ 60 9LZ SCV S2 S 0 1 N N N 30.466 63.609 41.789 12.165 -0.759 1.862 SCV 9LZ 61 9LZ OAR O15 O 0 1 N N N 29.036 63.145 41.492 12.038 -1.315 3.163 OAR 9LZ 62 9LZ OAM O16 O 0 1 N N N 31.124 64.104 40.496 12.856 -1.453 0.833 OAM 9LZ 63 9LZ OAL O17 O 0 1 N N N 30.438 64.764 42.801 12.981 0.508 2.073 OAL 9LZ 64 9LZ NBX N7 N 0 1 N N N 32.473 62.628 44.619 10.240 -2.240 0.005 NBX 9LZ 65 9LZ CCE C40 C 0 1 N N N 33.169 62.266 45.714 11.137 -3.175 0.377 CCE 9LZ 66 9LZ OAF O18 O 0 1 N N N 32.942 61.322 46.471 11.445 -3.290 1.547 OAF 9LZ 67 9LZ CCM C41 C 0 1 Y N N 34.249 63.126 45.916 11.745 -4.060 -0.638 CCM 9LZ 68 9LZ CAY C42 C 0 1 Y N N 34.085 64.270 46.711 12.678 -5.036 -0.263 CAY 9LZ 69 9LZ CAV C43 C 0 1 Y N N 35.153 65.153 46.905 13.219 -5.839 -1.250 CAV 9LZ 70 9LZ CCI C44 C 0 1 Y N N 36.385 64.897 46.288 12.823 -5.655 -2.566 CCI 9LZ 71 9LZ FAS F1 F 0 1 N N N 37.437 65.768 46.478 13.349 -6.438 -3.534 FAS 9LZ 72 9LZ NBR N8 N 0 1 Y N N 36.549 63.804 45.508 11.940 -4.727 -2.889 NBR 9LZ 73 9LZ CBF C45 C 0 1 Y N N 35.483 62.892 45.296 11.394 -3.942 -1.983 CBF 9LZ 74 9LZ H1 H1 H 0 1 N N N 13.084 49.119 40.048 -15.641 -6.469 -4.015 H1 9LZ 75 9LZ H2 H2 H 0 1 N N N 15.820 46.877 40.465 -14.074 -3.982 -1.818 H2 9LZ 76 9LZ H3 H3 H 0 1 N N N 15.051 47.093 42.074 -15.303 -4.758 -0.791 H3 9LZ 77 9LZ H4 H4 H 0 1 N N N 13.944 44.956 41.941 -13.588 -6.322 0.082 H4 9LZ 78 9LZ H5 H5 H 0 1 N N N 14.301 44.793 40.189 -12.358 -5.545 -0.946 H5 9LZ 79 9LZ H6 H6 H 0 1 N N N 15.852 43.387 41.642 -13.998 -4.102 1.184 H6 9LZ 80 9LZ H7 H7 H 0 1 N N N 18.444 45.505 39.573 -11.667 -6.245 3.034 H7 9LZ 81 9LZ H8 H8 H 0 1 N N N 16.243 45.717 43.227 -12.049 -3.157 -0.775 H8 9LZ 82 9LZ H9 H9 H 0 1 N N N 18.234 46.231 44.148 -11.752 -0.842 -0.749 H9 9LZ 83 9LZ H10 H10 H 0 1 N N N 19.957 43.841 44.515 -12.394 0.383 1.823 H10 9LZ 84 9LZ H11 H11 H 0 1 N N N 20.756 45.428 47.472 -15.055 2.562 0.550 H11 9LZ 85 9LZ H12 H12 H 0 1 N N N 20.967 44.956 42.513 -11.321 1.533 -0.791 H12 9LZ 86 9LZ H13 H13 H 0 1 N N N 22.061 44.970 43.938 -11.537 2.466 0.709 H13 9LZ 87 9LZ H14 H14 H 0 1 N N N 21.872 47.110 42.437 -9.998 0.922 1.890 H14 9LZ 88 9LZ H15 H15 H 0 1 N N N 20.315 47.375 43.294 -9.782 -0.011 0.390 H15 9LZ 89 9LZ H16 H16 H 0 1 N N N 21.572 47.307 45.494 -8.868 2.003 -0.731 H16 9LZ 90 9LZ H17 H17 H 0 1 N N N 23.108 47.186 44.572 -9.084 2.936 0.770 H17 9LZ 91 9LZ H18 H18 H 0 1 N N N 22.442 49.578 45.303 -7.545 1.391 1.951 H18 9LZ 92 9LZ H19 H19 H 0 1 N N N 21.071 49.458 44.147 -7.329 0.459 0.451 H19 9LZ 93 9LZ H20 H20 H 0 1 N N N 22.686 49.321 42.334 -6.706 3.161 -0.084 H20 9LZ 94 9LZ H21 H21 H 0 1 N N N 24.323 50.079 41.352 -4.312 4.081 0.745 H21 9LZ 95 9LZ H22 H22 H 0 1 N N N 26.710 49.416 41.156 -3.803 2.202 -1.605 H22 9LZ 96 9LZ H23 H23 H 0 1 N N N 26.911 49.517 42.938 -5.081 3.440 -1.560 H23 9LZ 97 9LZ H24 H24 H 0 1 N N N 26.197 47.771 44.352 -1.491 2.829 -1.718 H24 9LZ 98 9LZ H25 H25 H 0 1 N N N 25.708 45.771 45.717 0.813 3.475 -2.372 H25 9LZ 99 9LZ H26 H26 H 0 1 N N N 24.848 43.458 45.942 2.382 5.202 -3.073 H26 9LZ 100 9LZ H27 H27 H 0 1 N N N 23.837 42.329 43.938 1.646 7.528 -3.367 H27 9LZ 101 9LZ H28 H28 H 0 1 N N N 23.788 43.485 41.753 -0.670 8.165 -2.965 H28 9LZ 102 9LZ H29 H29 H 0 1 N N N 24.210 45.485 40.411 -2.974 7.519 -2.312 H29 9LZ 103 9LZ H30 H30 H 0 1 N N N 25.077 47.810 40.203 -4.544 5.791 -1.618 H30 9LZ 104 9LZ H31 H31 H 0 1 N N N 25.743 52.140 42.985 -2.683 1.671 1.001 H31 9LZ 105 9LZ H32 H32 H 0 1 N N N 26.692 53.773 39.206 -1.106 0.944 1.600 H32 9LZ 106 9LZ H33 H33 H 0 1 N N N 27.549 56.091 39.356 1.077 0.152 2.411 H33 9LZ 107 9LZ H34 H34 H 0 1 N N N 25.062 54.102 43.186 0.412 4.953 1.487 H34 9LZ 108 9LZ H35 H35 H 0 1 N N N 25.921 56.479 43.328 2.587 4.141 2.299 H35 9LZ 109 9LZ H36 H36 H 0 1 N N N 28.341 57.628 40.865 3.776 2.394 3.489 H36 9LZ 110 9LZ H37 H37 H 0 1 N N N 26.692 58.247 40.510 3.147 0.729 3.531 H37 9LZ 111 9LZ H38 H38 H 0 1 N N N 26.649 59.234 42.581 3.806 1.363 0.859 H38 9LZ 112 9LZ H39 H39 H 0 1 N N N 27.321 60.083 44.260 5.781 -0.351 0.210 H39 9LZ 113 9LZ H40 H40 H 0 1 N N N 29.038 58.185 45.796 5.500 2.076 -0.373 H40 9LZ 114 9LZ H41 H41 H 0 1 N N N 28.665 59.804 46.480 7.030 2.421 0.470 H41 9LZ 115 9LZ H42 H42 H 0 1 N N N 28.936 61.549 43.805 7.887 0.235 2.147 H42 9LZ 116 9LZ H43 H43 H 0 1 N N N 30.439 62.835 44.223 9.497 -1.916 1.939 H43 9LZ 117 9LZ H44 H44 H 0 1 N N N 31.069 61.259 41.992 10.698 0.386 0.335 H44 9LZ 118 9LZ H45 H45 H 0 1 N N N 32.491 62.331 42.229 10.109 0.486 2.011 H45 9LZ 119 9LZ H46 H46 H 0 1 N N N 32.873 63.404 44.132 9.994 -2.149 -0.929 H46 9LZ 120 9LZ H47 H47 H 0 1 N N N 33.131 64.470 47.175 12.968 -5.157 0.770 H47 9LZ 121 9LZ H48 H48 H 0 1 N N N 35.029 66.027 47.527 13.941 -6.601 -0.998 H48 9LZ 122 9LZ H49 H49 H 0 1 N N N 35.621 62.027 44.664 10.676 -3.194 -2.286 H49 9LZ 123 9LZ H50 H50 H 0 1 N N N 25.491 59.829 47.112 8.014 2.408 -3.191 H50 9LZ 124 9LZ H51 H51 H 0 1 N N N 30.833 65.536 42.412 13.878 0.349 2.397 H51 9LZ 125 # 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 9LZ OAC CCB DOUB N N 1 9LZ OAA CBZ DOUB N N 2 9LZ OAE CCD DOUB N N 3 9LZ CBA CAX DOUB Y N 4 9LZ CBA CCL SING Y N 5 9LZ CAX CCJ SING Y N 6 9LZ CCB OAP SING N N 7 9LZ CCB CCQ SING N N 8 9LZ CBZ OAN SING N N 9 9LZ CBZ CBK SING N N 10 9LZ OAM SCV DOUB N N 11 9LZ CCD CCL SING N N 12 9LZ CCD NBW SING N N 13 9LZ CBK CBM SING N N 14 9LZ CBM CCQ SING N N 15 9LZ CBB CBE DOUB Y N 16 9LZ CBB CCK SING Y N 17 9LZ CCL CAZ DOUB Y N 18 9LZ CBN CCJ SING N N 19 9LZ CBN NBT SING N N 20 9LZ CBE CCN SING Y N 21 9LZ CCJ CAW DOUB Y N 22 9LZ OAR SCV DOUB N N 23 9LZ CCQ NBV SING N N 24 9LZ SCV CBQ SING N N 25 9LZ SCV OAL SING N N 26 9LZ CBO CCR SING N N 27 9LZ CBO CCK SING N N 28 9LZ NBW CCR SING N N 29 9LZ CCR CCF SING N N 30 9LZ CCK CBG DOUB Y N 31 9LZ CAZ CAW SING Y N 32 9LZ NBT CCG SING N N 33 9LZ CBQ CCT SING N N 34 9LZ OAD CCC DOUB N N 35 9LZ CCN CBC DOUB Y N 36 9LZ CCN CCO SING Y N 37 9LZ CBC CAT SING Y N 38 9LZ NBV CCC SING N N 39 9LZ CCC N SING N N 40 9LZ NBS CCF SING N N 41 9LZ NBS CBJ SING N N 42 9LZ CCG OAH DOUB N N 43 9LZ CCG CCS SING N N 44 9LZ CBI CB SING N N 45 9LZ CBI CBH SING N N 46 9LZ CCF OAG DOUB N N 47 9LZ CBG CCO SING Y N 48 9LZ CB CA SING N N 49 9LZ CCO CBD DOUB Y N 50 9LZ CAT CAU DOUB Y N 51 9LZ N CA SING N N 52 9LZ CCT CCH SING N N 53 9LZ CCT NBX SING N N 54 9LZ NBY CCS SING N N 55 9LZ NBY CCH SING N N 56 9LZ CCS CBP SING N N 57 9LZ CBJ CBH SING N N 58 9LZ CCH OAI DOUB N N 59 9LZ CA C SING N N 60 9LZ NBX CCE SING N N 61 9LZ OAQ SCU DOUB N N 62 9LZ CBD CAU SING Y N 63 9LZ CBF NBR DOUB Y N 64 9LZ CBF CCM SING Y N 65 9LZ NBR CCI SING Y N 66 9LZ CCE CCM SING N N 67 9LZ CCE OAF DOUB N N 68 9LZ CBP SCU SING N N 69 9LZ C OXT DOUB N N 70 9LZ C O SING N N 71 9LZ CCM CAY DOUB Y N 72 9LZ SCU OAJ DOUB N N 73 9LZ SCU OAK SING N N 74 9LZ CCI FAS SING N N 75 9LZ CCI CAV DOUB Y N 76 9LZ CAY CAV SING Y N 77 9LZ OAN H1 SING N N 78 9LZ CBK H2 SING N N 79 9LZ CBK H3 SING N N 80 9LZ CBM H4 SING N N 81 9LZ CBM H5 SING N N 82 9LZ CCQ H6 SING N N 83 9LZ OAP H7 SING N N 84 9LZ NBV H8 SING N N 85 9LZ N H9 SING N N 86 9LZ CA H10 SING N N 87 9LZ O H11 SING N N 88 9LZ CB H12 SING N N 89 9LZ CB H13 SING N N 90 9LZ CBI H14 SING N N 91 9LZ CBI H15 SING N N 92 9LZ CBH H16 SING N N 93 9LZ CBH H17 SING N N 94 9LZ CBJ H18 SING N N 95 9LZ CBJ H19 SING N N 96 9LZ NBS H20 SING N N 97 9LZ CCR H21 SING N N 98 9LZ CBO H22 SING N N 99 9LZ CBO H23 SING N N 100 9LZ CBG H24 SING N N 101 9LZ CBD H25 SING N N 102 9LZ CAU H26 SING N N 103 9LZ CAT H27 SING N N 104 9LZ CBC H28 SING N N 105 9LZ CBE H29 SING N N 106 9LZ CBB H30 SING N N 107 9LZ NBW H31 SING N N 108 9LZ CBA H32 SING N N 109 9LZ CAX H33 SING N N 110 9LZ CAZ H34 SING N N 111 9LZ CAW H35 SING N N 112 9LZ CBN H36 SING N N 113 9LZ CBN H37 SING N N 114 9LZ NBT H38 SING N N 115 9LZ CCS H39 SING N N 116 9LZ CBP H40 SING N N 117 9LZ CBP H41 SING N N 118 9LZ NBY H42 SING N N 119 9LZ CCT H43 SING N N 120 9LZ CBQ H44 SING N N 121 9LZ CBQ H45 SING N N 122 9LZ NBX H46 SING N N 123 9LZ CAY H47 SING N N 124 9LZ CAV H48 SING N N 125 9LZ CBF H49 SING N N 126 9LZ OAK H50 SING N N 127 9LZ OAL H51 SING N N 128 # 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 9LZ InChI InChI 1.03 ;InChI=1S/C45H51FN8O18S2/c46-36-16-14-30(22-48-36)39(58)51-35(24-74(70,71)72)42(61)52-34(23-73(67,68)69)41(60)49-21-25-8-12-28(13-9-25)38(57)50-33(20-26-10-11-27-5-1-2-6-29(27)19-26)40(59)47-18-4-3-7-31(43(62)63)53-45(66)54-32(44(64)65)15-17-37(55)56/h1-2,5-6,8-14,16,19,22,31-35H,3-4,7,15,17-18,20-21,23-24H2,(H,47,59)(H,49,60)(H,50,57)(H,51,58)(H,52,61)(H,55,56)(H,62,63)(H,64,65)(H2,53,54,66)(H,67,68,69)(H,70,71,72)/t31-,32-,33-,34+,35-/m0/s1 ; 9LZ InChIKey InChI 1.03 FRBOTEDIQNCFCM-ISWDJSIVSA-N 9LZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[C@@H](C[S](O)(=O)=O)NC(=O)[C@H](C[S](O)(=O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O" 9LZ SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)[CH](C[S](O)(=O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O" 9LZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)c4ccc(nc4)F" 9LZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)c4ccc(nc4)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 9LZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-3-sulfo-propanoyl]amino]-3-sulfo-propanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic 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 9LZ "Create component" 2017-06-02 EBI 9LZ "Initial release" 2018-06-13 RCSB #