data_7BQ # _chem_comp.id 7BQ _chem_comp.name ;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H46 N6 O15" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-29 _chem_comp.pdbx_modified_date 2017-05-26 _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 754.739 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BQ _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 5LZI _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 7BQ C4 C1 C 0 1 N N R 98.416 94.418 37.848 -9.465 2.875 -0.160 C4 7BQ 1 7BQ C5 C2 C 0 1 N N R 98.507 95.097 36.487 -9.021 1.410 -0.172 C5 7BQ 2 7BQ C6 C3 C 0 1 N N N 97.433 94.556 35.560 -9.863 0.630 -1.184 C6 7BQ 3 7BQ C3 C4 C 0 1 N N R 99.443 95.046 38.798 -8.578 3.661 0.810 C3 7BQ 4 7BQ O2 O1 O 0 1 N N N 100.336 97.091 39.650 -6.271 4.169 1.332 O2 7BQ 5 7BQ C2 C5 C 0 1 N N R 99.308 96.547 38.779 -7.113 3.500 0.391 C2 7BQ 6 7BQ O3 O2 O 0 1 N N N 99.153 94.508 40.106 -8.936 5.044 0.773 O3 7BQ 7 7BQ O4 O3 O 0 1 N N N 97.084 94.583 38.410 -9.337 3.423 -1.474 O4 7BQ 8 7BQ O6 O4 O 0 1 N N N 97.460 95.258 34.328 -9.530 -0.757 -1.113 O6 7BQ 9 7BQ O5 O5 O 0 1 N N N 98.342 96.553 36.614 -7.643 1.334 -0.539 O5 7BQ 10 7BQ C1 C6 C 0 1 N N S 99.474 97.056 37.349 -6.761 2.010 0.359 C1 7BQ 11 7BQ CBQ C7 C 0 1 N N N 99.502 98.584 37.262 -5.317 1.838 -0.117 CBQ 7BQ 12 7BQ CBE C8 C 0 1 N N N 100.028 98.954 35.907 -4.925 0.361 -0.033 CBE 7BQ 13 7BQ NAA N1 N 0 1 N N N 100.091 100.442 35.819 -3.543 0.196 -0.488 NAA 7BQ 14 7BQ C C9 C 0 1 N N N 100.985 101.074 36.643 -2.979 -1.028 -0.501 C 7BQ 15 7BQ O O6 O 0 1 N N N 101.776 100.448 37.332 -3.616 -1.993 -0.136 O 7BQ 16 7BQ CA C10 C 0 1 N N R 101.117 102.608 36.709 -1.557 -1.198 -0.970 CA 7BQ 17 7BQ N N2 N 0 1 N N N 100.042 103.340 37.460 -1.330 -2.595 -1.345 N 7BQ 18 7BQ CBS C11 C 0 1 N N N 99.121 104.224 36.995 -1.491 -3.573 -0.431 CBS 7BQ 19 7BQ OBV O7 O 0 1 N N N 98.926 104.493 35.814 -1.823 -3.296 0.702 OBV 7BQ 20 7BQ CBT C12 C 0 1 N N N 98.321 104.874 38.129 -1.257 -5.011 -0.817 CBT 7BQ 21 7BQ CBU C13 C 0 1 Y N N 98.820 106.191 38.216 -1.502 -5.898 0.377 CBU 7BQ 22 7BQ CBW C14 C 0 1 Y N N 100.048 106.501 38.763 -2.765 -6.407 0.612 CBW 7BQ 23 7BQ CBX C15 C 0 1 Y N N 100.516 107.805 38.776 -2.990 -7.220 1.707 CBX 7BQ 24 7BQ CBY C16 C 0 1 Y N N 99.736 108.831 38.264 -1.951 -7.524 2.567 CBY 7BQ 25 7BQ CBZ C17 C 0 1 Y N N 98.498 108.525 37.745 -0.688 -7.014 2.332 CBZ 7BQ 26 7BQ CCA C18 C 0 1 Y N N 98.036 107.214 37.717 -0.462 -6.206 1.234 CCA 7BQ 27 7BQ CB C19 C 0 1 N N N 101.446 103.156 35.400 -0.599 -0.810 0.158 CB 7BQ 28 7BQ CG C20 C 0 1 Y N N 102.705 102.515 34.741 0.820 -0.862 -0.348 CG 7BQ 29 7BQ CD1 C21 C 0 1 Y N N 102.724 101.292 34.171 1.732 0.137 -0.304 CD1 7BQ 30 7BQ ND2 N3 N 0 1 Y N N 103.866 103.078 34.544 1.427 -1.906 -0.923 ND2 7BQ 31 7BQ NAJ N4 N 0 1 Y N N 104.644 102.148 33.871 2.634 -1.574 -1.221 NAJ 7BQ 32 7BQ NAI N5 N 0 1 Y N N 103.923 101.060 33.635 2.859 -0.357 -0.867 NAI 7BQ 33 7BQ CAR C22 C 0 1 N N R 104.443 99.800 32.950 4.120 0.368 -1.044 CAR 7BQ 34 7BQ CBA C23 C 0 1 N N N 104.567 98.522 33.872 3.885 1.582 -1.906 CBA 7BQ 35 7BQ OBC O8 O 0 1 N N N 103.500 97.908 34.182 4.084 1.526 -3.096 OBC 7BQ 36 7BQ OBB O9 O 0 1 N N N 105.692 98.209 34.337 3.453 2.726 -1.351 OBB 7BQ 37 7BQ OAS O10 O 0 1 N N N 103.422 99.776 32.016 4.616 0.779 0.232 OAS 7BQ 38 7BQ CAQ C24 C 0 1 N N N 105.713 100.133 32.293 5.145 -0.546 -1.719 CAQ 7BQ 39 7BQ CAP C25 C 0 1 N N S 105.962 98.995 31.341 6.477 0.199 -1.845 CAP 7BQ 40 7BQ OBD O11 O 0 1 N N N 107.240 99.172 30.680 7.460 -0.672 -2.410 OBD 7BQ 41 7BQ CAO C26 C 0 1 N N R 104.863 98.874 30.371 6.930 0.652 -0.454 CAO 7BQ 42 7BQ NAN N6 N 0 1 N N N 105.194 97.696 29.528 8.166 1.430 -0.571 NAN 7BQ 43 7BQ CAL C27 C 0 1 N N N 104.823 97.605 28.254 9.358 0.802 -0.605 CAL 7BQ 44 7BQ OAM O12 O 0 1 N N N 104.209 98.457 27.641 9.407 -0.408 -0.539 OAM 7BQ 45 7BQ CAK C28 C 0 1 N N N 105.244 96.309 27.556 10.629 1.602 -0.725 CAK 7BQ 46 7BQ CAT C29 C 0 1 N N R 103.561 98.695 31.119 5.836 1.521 0.172 CAT 7BQ 47 7BQ CAU C30 C 0 1 N N R 102.271 98.716 30.320 6.255 1.929 1.586 CAU 7BQ 48 7BQ OAZ O13 O 0 1 N N N 102.123 99.891 29.481 6.560 0.759 2.348 OAZ 7BQ 49 7BQ CAV C31 C 0 1 N N R 101.124 98.709 31.314 5.110 2.691 2.257 CAV 7BQ 50 7BQ OAY O14 O 0 1 N N N 101.348 97.785 32.375 4.805 3.860 1.495 OAY 7BQ 51 7BQ CAW C32 C 0 1 N N N 99.794 98.433 30.703 5.529 3.099 3.671 CAW 7BQ 52 7BQ OAX O15 O 0 1 N N N 98.866 99.176 31.476 4.422 3.707 4.339 OAX 7BQ 53 7BQ H1 H1 H 0 1 N N N 98.645 93.348 37.732 -10.504 2.940 0.162 H1 7BQ 54 7BQ H2 H2 H 0 1 N N N 99.493 94.879 36.050 -9.157 0.981 0.821 H2 7BQ 55 7BQ H3 H3 H 0 1 N N N 96.447 94.683 36.031 -10.921 0.762 -0.955 H3 7BQ 56 7BQ H4 H4 H 0 1 N N N 97.616 93.487 35.375 -9.660 1.002 -2.188 H4 7BQ 57 7BQ H5 H5 H 0 1 N N N 100.456 94.761 38.479 -8.714 3.277 1.821 H5 7BQ 58 7BQ H6 H6 H 0 1 N N N 100.212 96.761 40.532 -6.443 5.118 1.408 H6 7BQ 59 7BQ H7 H7 H 0 1 N N N 98.311 96.829 39.148 -6.968 3.931 -0.599 H7 7BQ 60 7BQ H8 H8 H 0 1 N N N 99.764 94.866 40.739 -9.854 5.219 1.021 H8 7BQ 61 7BQ H9 H9 H 0 1 N N N 97.042 94.155 39.257 -9.872 2.973 -2.142 H9 7BQ 62 7BQ H10 H10 H 0 1 N N N 96.786 94.915 33.753 -10.026 -1.313 -1.728 H10 7BQ 63 7BQ H11 H11 H 0 1 N N N 100.409 96.655 36.931 -6.867 1.590 1.358 H11 7BQ 64 7BQ H12 H12 H 0 1 N N N 100.160 98.992 38.043 -5.231 2.178 -1.149 H12 7BQ 65 7BQ H13 H13 H 0 1 N N N 98.486 98.985 37.392 -4.653 2.427 0.516 H13 7BQ 66 7BQ H14 H14 H 0 1 N N N 99.357 98.563 35.128 -5.011 0.021 0.999 H14 7BQ 67 7BQ H15 H15 H 0 1 N N N 101.034 98.530 35.770 -5.589 -0.227 -0.666 H15 7BQ 68 7BQ H16 H16 H 0 1 N N N 99.508 100.954 35.188 -3.033 0.968 -0.781 H16 7BQ 69 7BQ H17 H17 H 0 1 N N N 102.023 102.768 37.312 -1.380 -0.556 -1.833 H17 7BQ 70 7BQ H18 H18 H 0 1 N N N 99.998 103.150 38.441 -1.064 -2.818 -2.251 H18 7BQ 71 7BQ H19 H19 H 0 1 N N N 97.247 104.882 37.890 -1.940 -5.287 -1.621 H19 7BQ 72 7BQ H20 H20 H 0 1 N N N 98.482 104.336 39.075 -0.228 -5.134 -1.156 H20 7BQ 73 7BQ H21 H21 H 0 1 N N N 100.654 105.715 39.188 -3.577 -6.170 -0.060 H21 7BQ 74 7BQ H22 H22 H 0 1 N N N 101.491 108.023 39.186 -3.977 -7.618 1.890 H22 7BQ 75 7BQ H23 H23 H 0 1 N N N 100.093 109.850 38.272 -2.127 -8.159 3.423 H23 7BQ 76 7BQ H24 H24 H 0 1 N N N 97.876 109.316 37.353 0.124 -7.251 3.004 H24 7BQ 77 7BQ H25 H25 H 0 1 N N N 97.062 106.995 37.304 0.525 -5.808 1.050 H25 7BQ 78 7BQ H26 H26 H 0 1 N N N 101.626 104.235 35.513 -0.826 0.200 0.498 H26 7BQ 79 7BQ H27 H27 H 0 1 N N N 100.587 102.996 34.732 -0.714 -1.507 0.988 H27 7BQ 80 7BQ H28 H28 H 0 1 N N N 101.892 100.604 34.152 1.589 1.129 0.098 H28 7BQ 81 7BQ H29 H29 H 0 1 N N N 105.597 97.471 34.928 3.317 3.477 -1.944 H29 7BQ 82 7BQ H30 H30 H 0 1 N N N 106.525 100.205 33.032 5.285 -1.444 -1.116 H30 7BQ 83 7BQ H31 H31 H 0 1 N N N 105.629 101.084 31.747 4.787 -0.826 -2.710 H31 7BQ 84 7BQ H32 H32 H 0 1 N N N 106.002 98.067 31.931 6.349 1.069 -2.489 H32 7BQ 85 7BQ H33 H33 H 0 1 N N N 107.927 99.247 31.332 7.234 -1.002 -3.290 H33 7BQ 86 7BQ H34 H34 H 0 1 N N N 104.808 99.778 29.747 7.107 -0.221 0.174 H34 7BQ 87 7BQ H35 H35 H 0 1 N N N 105.715 96.944 29.933 8.127 2.398 -0.624 H35 7BQ 88 7BQ H36 H36 H 0 1 N N N 104.905 96.329 26.510 10.713 2.280 0.124 H36 7BQ 89 7BQ H37 H37 H 0 1 N N N 106.340 96.216 27.585 11.484 0.926 -0.737 H37 7BQ 90 7BQ H38 H38 H 0 1 N N N 104.790 95.450 28.072 10.609 2.179 -1.650 H38 7BQ 91 7BQ H39 H39 H 0 1 N N N 103.608 97.749 31.679 5.688 2.414 -0.435 H39 7BQ 92 7BQ H40 H40 H 0 1 N N N 102.216 97.806 29.704 7.136 2.568 1.534 H40 7BQ 93 7BQ H41 H41 H 0 1 N N N 101.299 99.843 29.010 5.820 0.143 2.437 H41 7BQ 94 7BQ H42 H42 H 0 1 N N N 101.076 99.718 31.750 4.229 2.051 2.309 H42 7BQ 95 7BQ H43 H43 H 0 1 N N N 102.134 98.030 32.848 5.545 4.477 1.407 H43 7BQ 96 7BQ H44 H44 H 0 1 N N N 99.775 98.765 29.654 5.847 2.215 4.225 H44 7BQ 97 7BQ H45 H45 H 0 1 N N N 99.563 97.359 30.752 6.355 3.808 3.615 H45 7BQ 98 7BQ H46 H46 H 0 1 N N N 97.990 99.042 31.135 4.616 3.991 5.243 H46 7BQ 99 # 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 7BQ CAK CAL SING N N 1 7BQ OAM CAL DOUB N N 2 7BQ CAL NAN SING N N 3 7BQ OAZ CAU SING N N 4 7BQ NAN CAO SING N N 5 7BQ CAU CAT SING N N 6 7BQ CAU CAV SING N N 7 7BQ CAO CAT SING N N 8 7BQ CAO CAP SING N N 9 7BQ OBD CAP SING N N 10 7BQ CAW CAV SING N N 11 7BQ CAW OAX SING N N 12 7BQ CAT OAS SING N N 13 7BQ CAV OAY SING N N 14 7BQ CAP CAQ SING N N 15 7BQ OAS CAR SING N N 16 7BQ CAQ CAR SING N N 17 7BQ CAR NAI SING N N 18 7BQ CAR CBA SING N N 19 7BQ NAI NAJ SING Y N 20 7BQ NAI CD1 SING Y N 21 7BQ NAJ ND2 DOUB Y N 22 7BQ CBA OBC DOUB N N 23 7BQ CBA OBB SING N N 24 7BQ CD1 CG DOUB Y N 25 7BQ O6 C6 SING N N 26 7BQ ND2 CG SING Y N 27 7BQ CG CB SING N N 28 7BQ CB CA SING N N 29 7BQ C6 C5 SING N N 30 7BQ OBV CBS DOUB N N 31 7BQ NAA CBE SING N N 32 7BQ NAA C SING N N 33 7BQ CBE CBQ SING N N 34 7BQ C5 O5 SING N N 35 7BQ C5 C4 SING N N 36 7BQ O5 C1 SING N N 37 7BQ C CA SING N N 38 7BQ C O DOUB N N 39 7BQ CA N SING N N 40 7BQ CBS N SING N N 41 7BQ CBS CBT SING N N 42 7BQ CBQ C1 SING N N 43 7BQ C1 C2 SING N N 44 7BQ CCA CBZ DOUB Y N 45 7BQ CCA CBU SING Y N 46 7BQ CBZ CBY SING Y N 47 7BQ C4 O4 SING N N 48 7BQ C4 C3 SING N N 49 7BQ CBT CBU SING N N 50 7BQ CBU CBW DOUB Y N 51 7BQ CBY CBX DOUB Y N 52 7BQ CBW CBX SING Y N 53 7BQ C2 C3 SING N N 54 7BQ C2 O2 SING N N 55 7BQ C3 O3 SING N N 56 7BQ C4 H1 SING N N 57 7BQ C5 H2 SING N N 58 7BQ C6 H3 SING N N 59 7BQ C6 H4 SING N N 60 7BQ C3 H5 SING N N 61 7BQ O2 H6 SING N N 62 7BQ C2 H7 SING N N 63 7BQ O3 H8 SING N N 64 7BQ O4 H9 SING N N 65 7BQ O6 H10 SING N N 66 7BQ C1 H11 SING N N 67 7BQ CBQ H12 SING N N 68 7BQ CBQ H13 SING N N 69 7BQ CBE H14 SING N N 70 7BQ CBE H15 SING N N 71 7BQ NAA H16 SING N N 72 7BQ CA H17 SING N N 73 7BQ N H18 SING N N 74 7BQ CBT H19 SING N N 75 7BQ CBT H20 SING N N 76 7BQ CBW H21 SING N N 77 7BQ CBX H22 SING N N 78 7BQ CBY H23 SING N N 79 7BQ CBZ H24 SING N N 80 7BQ CCA H25 SING N N 81 7BQ CB H26 SING N N 82 7BQ CB H27 SING N N 83 7BQ CD1 H28 SING N N 84 7BQ OBB H29 SING N N 85 7BQ CAQ H30 SING N N 86 7BQ CAQ H31 SING N N 87 7BQ CAP H32 SING N N 88 7BQ OBD H33 SING N N 89 7BQ CAO H34 SING N N 90 7BQ NAN H35 SING N N 91 7BQ CAK H36 SING N N 92 7BQ CAK H37 SING N N 93 7BQ CAK H38 SING N N 94 7BQ CAT H39 SING N N 95 7BQ CAU H40 SING N N 96 7BQ OAZ H41 SING N N 97 7BQ CAV H42 SING N N 98 7BQ OAY H43 SING N N 99 7BQ CAW H44 SING N N 100 7BQ CAW H45 SING N N 101 7BQ OAX H46 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 7BQ InChI InChI 1.03 ;InChI=1S/C32H46N6O15/c1-15(41)34-24-19(42)11-32(31(50)51,53-29(24)25(45)20(43)13-39)38-12-17(36-37-38)10-18(35-23(44)9-16-5-3-2-4-6-16)30(49)33-8-7-21-26(46)28(48)27(47)22(14-40)52-21/h2-6,12,18-22,24-29,39-40,42-43,45-48H,7-11,13-14H2,1H3,(H,33,49)(H,34,41)(H,35,44)(H,50,51)/t18-,19+,20-,21+,22-,24-,25-,26+,27+,28-,29-,32-/m1/s1 ; 7BQ InChIKey InChI 1.03 VJJPXKHAIAQVCK-WOQXIOLNSA-N 7BQ SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[C@@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O" 7BQ SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(C[CH](NC(=O)Cc3ccccc3)C(=O)NCC[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)nn2)C(O)=O" 7BQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)n2cc(nn2)C[C@H](C(=O)NCC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)Cc4ccccc4)O" 7BQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc(nn2)CC(C(=O)NCCC3C(C(C(C(O3)CO)O)O)O)NC(=O)Cc4ccccc4)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 7BQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic 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 7BQ "Create component" 2016-09-29 EBI 7BQ "Initial release" 2017-05-31 RCSB #