data_AQJ # _chem_comp.id AQJ _chem_comp.name "(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H47 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Pikromycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 525.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQJ _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 5WIT _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 AQJ CBG C1 C 0 1 N N R 66.738 -57.787 -7.597 4.749 0.338 0.788 CBG AQJ 1 AQJ CBF C2 C 0 1 N N S 74.642 -57.585 -7.760 -3.143 0.365 -0.096 CBF AQJ 2 AQJ CBE C3 C 0 1 N N R 75.656 -58.692 -7.309 -4.591 0.416 -0.590 CBE AQJ 3 AQJ CBD C4 C 0 1 N N R 71.005 -57.678 -7.623 -0.343 1.781 -1.268 CBD AQJ 4 AQJ CBC C5 C 0 1 N N R 69.718 -56.431 -5.981 2.050 2.620 -0.599 CBC AQJ 5 AQJ CBB C6 C 0 1 N N S 71.811 -57.802 -10.091 -0.108 -0.730 -1.563 CBB AQJ 6 AQJ CBA C7 C 0 1 N N R 69.954 -59.323 -10.614 0.618 -3.156 -1.028 CBA AQJ 7 AQJ CAA C8 C 0 1 N N N 65.242 -56.006 -6.555 5.814 2.522 1.374 CAA AQJ 8 AQJ CAB C9 C 0 1 N N N 76.876 -55.470 -9.838 -3.477 -2.104 2.679 CAB AQJ 9 AQJ CAC C10 C 0 1 N N N 69.695 -59.147 -12.112 0.994 -3.309 -2.492 CAC AQJ 10 AQJ CAD C11 C 0 1 N N N 72.905 -57.429 -11.093 1.360 -0.339 -1.672 CAD AQJ 11 AQJ CAE C12 C 0 1 N N N 69.760 -55.008 -5.414 2.257 4.131 -0.464 CAE AQJ 12 AQJ CAF C13 C 0 1 N N N 71.087 -59.063 -6.954 -1.524 2.765 -1.330 CAF AQJ 13 AQJ CAG C14 C 0 1 N N N 79.475 -58.666 -6.914 -7.859 0.616 1.263 CAG AQJ 14 AQJ CAR C15 C 0 1 N N N 71.430 -59.267 -10.321 -0.314 -1.996 -0.745 CAR AQJ 15 AQJ CAW C16 C 0 1 N N N 69.443 -60.529 -10.181 1.813 -3.122 -0.121 CAW AQJ 16 AQJ OAJ O1 O 0 1 N N N 70.020 -61.578 -10.446 1.775 -3.752 0.924 OAJ AQJ 17 AQJ CAO C17 C 0 1 N N N 68.284 -60.528 -9.406 3.026 -2.366 -0.433 CAO AQJ 18 AQJ CAP C18 C 0 1 N N N 67.702 -59.294 -9.121 3.800 -1.939 0.559 CAP AQJ 19 AQJ CBK C19 C 0 1 N N S 66.562 -59.126 -8.340 5.035 -1.108 0.365 CBK AQJ 20 AQJ CAI C20 C 0 1 N N N 66.437 -60.286 -7.339 5.508 -1.127 -1.086 CAI AQJ 21 AQJ OAN O2 O 0 1 N N N 65.392 -59.067 -9.169 6.081 -1.627 1.199 OAN AQJ 22 AQJ CAQ C21 C 0 1 N N N 65.504 -57.512 -6.706 6.065 1.120 0.816 CAQ AQJ 23 AQJ OAT O3 O 0 1 N N N 68.002 -57.799 -6.847 3.834 0.964 -0.146 OAT AQJ 24 AQJ CAX C22 C 0 1 N N N 68.600 -56.561 -6.833 3.003 1.905 0.327 CAX AQJ 25 AQJ OAK O4 O 0 1 N N N 68.195 -55.598 -7.491 3.013 2.187 1.503 OAK AQJ 26 AQJ CAY C23 C 0 1 N N N 70.950 -56.724 -6.613 0.631 2.277 -0.228 CAY AQJ 27 AQJ OAL O5 O 0 1 N N N 71.983 -56.167 -6.247 0.263 2.405 0.917 OAL AQJ 28 AQJ CBH C24 C 0 1 N N S 72.205 -57.452 -8.581 -0.874 0.408 -0.871 CBH AQJ 29 AQJ OAV O6 O 0 1 N N N 73.355 -58.216 -8.068 -2.259 0.313 -1.217 OAV AQJ 30 AQJ OAM O7 O 0 1 N N N 75.186 -59.336 -6.113 -4.795 1.608 -1.351 OAM AQJ 31 AQJ OAU O8 O 0 1 N N N 75.157 -56.874 -8.910 -2.958 -0.799 0.713 OAU AQJ 32 AQJ CAZ C25 C 0 1 N N R 76.422 -56.264 -8.616 -3.780 -0.835 1.881 CAZ AQJ 33 AQJ CAS C26 C 0 1 N N N 77.461 -57.336 -8.319 -5.254 -0.832 1.466 CAS AQJ 34 AQJ CBI C27 C 0 1 N N S 77.086 -58.144 -7.090 -5.535 0.411 0.617 CBI AQJ 35 AQJ NBJ N1 N 0 1 N N N 78.114 -59.210 -6.859 -6.928 0.383 0.151 NBJ AQJ 36 AQJ CAH C28 C 0 1 N N N 78.020 -59.933 -5.570 -7.230 -0.882 -0.532 CAH AQJ 37 AQJ H1 H1 H 0 1 N N N 66.787 -56.989 -8.353 4.311 0.336 1.787 H1 AQJ 38 AQJ H2 H2 H 0 1 N N N 74.511 -56.884 -6.923 -2.929 1.256 0.495 H2 AQJ 39 AQJ H3 H3 H 0 1 N N N 75.707 -59.436 -8.117 -4.794 -0.455 -1.214 H3 AQJ 40 AQJ H4 H4 H 0 1 N N N 70.084 -57.645 -8.223 0.124 1.763 -2.248 H4 AQJ 41 AQJ H5 H5 H 0 1 N N N 69.591 -57.115 -5.129 2.247 2.322 -1.627 H5 AQJ 42 AQJ H6 H6 H 0 1 N N N 70.927 -57.194 -10.332 -0.526 -0.865 -2.565 H6 AQJ 43 AQJ H7 H7 H 0 1 N N N 69.464 -58.493 -10.084 0.057 -4.085 -0.755 H7 AQJ 44 AQJ H8 H8 H 0 1 N N N 64.360 -55.849 -5.917 5.096 3.042 0.740 H8 AQJ 45 AQJ H9 H9 H 0 1 N N N 66.118 -55.526 -6.094 5.416 2.445 2.386 H9 AQJ 46 AQJ H10 H10 H 0 1 N N N 65.061 -55.564 -7.546 6.751 3.079 1.394 H10 AQJ 47 AQJ H11 H11 H 0 1 N N N 77.846 -54.996 -9.628 -2.427 -2.106 2.974 H11 AQJ 48 AQJ H12 H12 H 0 1 N N N 76.978 -56.148 -10.698 -4.104 -2.131 3.570 H12 AQJ 49 AQJ H13 H13 H 0 1 N N N 76.131 -54.694 -10.069 -3.683 -2.979 2.063 H13 AQJ 50 AQJ H14 H14 H 0 1 N N N 68.613 -59.191 -12.305 1.381 -2.362 -2.868 H14 AQJ 51 AQJ H15 H15 H 0 1 N N N 70.087 -58.173 -12.440 1.759 -4.079 -2.592 H15 AQJ 52 AQJ H16 H16 H 0 1 N N N 70.199 -59.951 -12.668 0.112 -3.595 -3.065 H16 AQJ 53 AQJ H17 H17 H 0 1 N N N 73.195 -56.378 -10.946 1.735 -0.055 -0.688 H17 AQJ 54 AQJ H18 H18 H 0 1 N N N 73.781 -58.076 -10.937 1.935 -1.185 -2.049 H18 AQJ 55 AQJ H19 H19 H 0 1 N N N 72.526 -57.565 -12.117 1.462 0.503 -2.356 H19 AQJ 56 AQJ H20 H20 H 0 1 N N N 70.630 -54.903 -4.749 3.285 4.382 -0.727 H20 AQJ 57 AQJ H21 H21 H 0 1 N N N 69.841 -54.286 -6.240 1.574 4.653 -1.134 H21 AQJ 58 AQJ H22 H22 H 0 1 N N N 68.839 -54.813 -4.845 2.061 4.435 0.564 H22 AQJ 59 AQJ H23 H23 H 0 1 N N N 70.227 -59.198 -6.282 -1.148 3.774 -1.498 H23 AQJ 60 AQJ H24 H24 H 0 1 N N N 71.074 -59.845 -7.727 -2.188 2.484 -2.148 H24 AQJ 61 AQJ H25 H25 H 0 1 N N N 72.020 -59.136 -6.375 -2.073 2.733 -0.389 H25 AQJ 62 AQJ H26 H26 H 0 1 N N N 80.201 -59.474 -6.741 -7.659 1.591 1.707 H26 AQJ 63 AQJ H27 H27 H 0 1 N N N 79.652 -58.221 -7.904 -8.883 0.591 0.891 H27 AQJ 64 AQJ H28 H28 H 0 1 N N N 79.593 -57.895 -6.139 -7.727 -0.160 2.016 H28 AQJ 65 AQJ H29 H29 H 0 1 N N N 71.654 -59.857 -9.420 -0.240 -1.737 0.324 H29 AQJ 66 AQJ H30 H30 H 0 1 N N N 71.996 -59.670 -11.174 -1.353 -2.338 -0.898 H30 AQJ 67 AQJ H31 H31 H 0 1 N N N 67.853 -61.449 -9.040 3.283 -2.197 -1.467 H31 AQJ 68 AQJ H32 H32 H 0 1 N N N 68.166 -58.410 -9.533 3.515 -2.207 1.578 H32 AQJ 69 AQJ H33 H33 H 0 1 N N N 67.337 -60.325 -6.708 4.723 -0.729 -1.730 H33 AQJ 70 AQJ H34 H34 H 0 1 N N N 65.551 -60.130 -6.706 6.404 -0.514 -1.185 H34 AQJ 71 AQJ H35 H35 H 0 1 N N N 66.333 -61.234 -7.887 5.735 -2.152 -1.381 H35 AQJ 72 AQJ H36 H36 H 0 1 N N N 64.623 -58.952 -8.624 6.316 -2.545 1.010 H36 AQJ 73 AQJ H37 H37 H 0 1 N N N 64.621 -57.984 -7.162 6.783 0.600 1.451 H37 AQJ 74 AQJ H38 H38 H 0 1 N N N 65.678 -57.946 -5.710 6.464 1.197 -0.196 H38 AQJ 75 AQJ H39 H39 H 0 1 N N N 72.455 -56.381 -8.553 -0.774 0.284 0.213 H39 AQJ 76 AQJ H40 H40 H 0 1 N N N 75.807 -60.005 -5.848 -4.226 1.680 -2.129 H40 AQJ 77 AQJ H41 H41 H 0 1 N N N 76.336 -55.588 -7.752 -3.574 0.040 2.497 H41 AQJ 78 AQJ H42 H42 H 0 1 N N N 77.535 -58.012 -9.183 -5.470 -1.728 0.883 H42 AQJ 79 AQJ H43 H43 H 0 1 N N N 78.434 -56.853 -8.147 -5.883 -0.815 2.356 H43 AQJ 80 AQJ H44 H44 H 0 1 N N N 77.068 -57.472 -6.219 -5.367 1.307 1.214 H44 AQJ 81 AQJ H46 H46 H 0 1 N N N 78.820 -60.686 -5.512 -8.267 -0.876 -0.867 H46 AQJ 82 AQJ H47 H47 H 0 1 N N N 78.128 -59.219 -4.740 -6.571 -0.996 -1.393 H47 AQJ 83 AQJ H48 H48 H 0 1 N N N 77.042 -60.431 -5.500 -7.075 -1.712 0.156 H48 AQJ 84 # # 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 AQJ CAC CBA SING N N 1 AQJ CAD CBB SING N N 2 AQJ CBA CAR SING N N 3 AQJ CBA CAW SING N N 4 AQJ OAJ CAW DOUB N N 5 AQJ CAR CBB SING N N 6 AQJ CAW CAO SING N N 7 AQJ CBB CBH SING N N 8 AQJ CAB CAZ SING N N 9 AQJ CAO CAP DOUB N E 10 AQJ OAN CBK SING N N 11 AQJ CAP CBK SING N N 12 AQJ OAU CAZ SING N N 13 AQJ OAU CBF SING N N 14 AQJ CAZ CAS SING N N 15 AQJ CBH OAV SING N N 16 AQJ CBH CBD SING N N 17 AQJ CBK CBG SING N N 18 AQJ CBK CAI SING N N 19 AQJ CAS CBI SING N N 20 AQJ OAV CBF SING N N 21 AQJ CBF CBE SING N N 22 AQJ CBD CAF SING N N 23 AQJ CBD CAY SING N N 24 AQJ CBG OAT SING N N 25 AQJ CBG CAQ SING N N 26 AQJ OAK CAX DOUB N N 27 AQJ CBE CBI SING N N 28 AQJ CBE OAM SING N N 29 AQJ CBI NBJ SING N N 30 AQJ CAG NBJ SING N N 31 AQJ NBJ CAH SING N N 32 AQJ OAT CAX SING N N 33 AQJ CAX CBC SING N N 34 AQJ CAQ CAA SING N N 35 AQJ CAY OAL DOUB N N 36 AQJ CAY CBC SING N N 37 AQJ CBC CAE SING N N 38 AQJ CBG H1 SING N N 39 AQJ CBF H2 SING N N 40 AQJ CBE H3 SING N N 41 AQJ CBD H4 SING N N 42 AQJ CBC H5 SING N N 43 AQJ CBB H6 SING N N 44 AQJ CBA H7 SING N N 45 AQJ CAA H8 SING N N 46 AQJ CAA H9 SING N N 47 AQJ CAA H10 SING N N 48 AQJ CAB H11 SING N N 49 AQJ CAB H12 SING N N 50 AQJ CAB H13 SING N N 51 AQJ CAC H14 SING N N 52 AQJ CAC H15 SING N N 53 AQJ CAC H16 SING N N 54 AQJ CAD H17 SING N N 55 AQJ CAD H18 SING N N 56 AQJ CAD H19 SING N N 57 AQJ CAE H20 SING N N 58 AQJ CAE H21 SING N N 59 AQJ CAE H22 SING N N 60 AQJ CAF H23 SING N N 61 AQJ CAF H24 SING N N 62 AQJ CAF H25 SING N N 63 AQJ CAG H26 SING N N 64 AQJ CAG H27 SING N N 65 AQJ CAG H28 SING N N 66 AQJ CAR H29 SING N N 67 AQJ CAR H30 SING N N 68 AQJ CAO H31 SING N N 69 AQJ CAP H32 SING N N 70 AQJ CAI H33 SING N N 71 AQJ CAI H34 SING N N 72 AQJ CAI H35 SING N N 73 AQJ OAN H36 SING N N 74 AQJ CAQ H37 SING N N 75 AQJ CAQ H38 SING N N 76 AQJ CBH H39 SING N N 77 AQJ OAM H40 SING N N 78 AQJ CAZ H41 SING N N 79 AQJ CAS H42 SING N N 80 AQJ CAS H43 SING N N 81 AQJ CBI H44 SING N N 82 AQJ CAH H46 SING N N 83 AQJ CAH H47 SING N N 84 AQJ CAH H48 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 AQJ SMILES ACDLabs 12.01 "C1(OC(C(C)C(C(C)C(C(C)CC(C(C=CC1(C)O)=O)C)OC2C(C(CC(C)O2)N(C)C)O)=O)=O)CC" AQJ InChI InChI 1.03 "InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1" AQJ InChIKey InChI 1.03 UZQBOFAUUTZOQE-VSLWXVDYSA-N AQJ SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O" AQJ SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[C]1(C)O" AQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O" AQJ SMILES "OpenEye OEToolkits" 2.0.6 "CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)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 AQJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" AQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},5~{R},6~{S},7~{S},9~{R},11~{E},13~{S},14~{R})-6-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-13-oxidanyl-1-oxacyclotetradec-11-ene-2,4,10-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQJ "Create component" 2017-07-24 RCSB AQJ "Initial release" 2018-02-14 RCSB AQJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AQJ _pdbx_chem_comp_synonyms.name Pikromycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##