data_5R6 # _chem_comp.id 5R6 _chem_comp.name "Nogalamycin RO" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H41 N O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-13 _chem_comp.pdbx_modified_date 2016-05-06 _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 699.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5R6 _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 5EQU _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 5R6 CAR C1 C 0 1 N N N -4.173 29.020 -3.819 -5.054 3.269 0.769 CAR 5R6 1 5R6 CBN C2 C 0 1 N N S -3.542 29.661 -4.979 -5.197 3.605 -0.718 CBN 5R6 2 5R6 OAL O1 O 0 1 N N N -3.391 28.661 -6.051 -5.184 5.024 -0.891 OAL 5R6 3 5R6 CBR C3 C 0 1 N N R -2.261 30.453 -4.564 -6.524 3.039 -1.233 CBR 5R6 4 5R6 OAM O2 O 0 1 N N N -2.659 31.815 -4.676 -6.635 3.284 -2.637 OAM 5R6 5 5R6 CBM C4 C 0 1 N N S -1.802 30.300 -3.064 -6.562 1.531 -0.973 CBM 5R6 6 5R6 CAB C5 C 0 1 N N N -0.394 30.802 -2.779 -7.909 0.967 -1.429 CAB 5R6 7 5R6 OAW O3 O 0 1 N N N -1.909 28.941 -2.592 -6.392 1.286 0.425 OAW 5R6 8 5R6 CBP C6 C 0 1 N N R -3.177 28.259 -2.914 -5.148 1.752 0.952 CBP 5R6 9 5R6 OAX O4 O 0 1 N N N -3.929 27.902 -1.729 -4.070 1.120 0.259 OAX 5R6 10 5R6 CBQ C7 C 0 1 N N S -4.258 28.648 -0.520 -3.883 -0.254 0.604 CBQ 5R6 11 5R6 CAT C8 C 0 1 N N N -4.277 30.200 -0.518 -4.641 -1.130 -0.392 CAT 5R6 12 5R6 CBW C9 C 0 1 N N S -4.399 30.693 0.950 -4.256 -2.593 -0.138 CBW 5R6 13 5R6 CAE C10 C 0 1 N N N -4.600 32.222 1.026 -5.168 -3.514 -0.951 CAE 5R6 14 5R6 OAO O5 O 0 1 N N N -3.165 30.423 1.568 -4.388 -2.891 1.253 OAO 5R6 15 5R6 CBF C11 C 0 1 Y N N -5.450 28.104 0.058 -2.411 -0.576 0.582 CBF 5R6 16 5R6 CBB C12 C 0 1 Y N N -6.018 26.894 -0.394 -1.538 0.368 1.131 CBB 5R6 17 5R6 OAK O6 O 0 1 N N N -5.445 26.277 -1.448 -2.028 1.521 1.649 OAK 5R6 18 5R6 CBK C13 C 0 1 Y N N -7.145 26.276 0.167 -0.164 0.129 1.148 CBK 5R6 19 5R6 CBH C14 C 0 1 N N N -7.652 25.076 -0.324 0.769 1.117 1.722 CBH 5R6 20 5R6 OAI O7 O 0 1 N N N -7.152 24.533 -1.323 0.351 2.037 2.399 OAI 5R6 21 5R6 CBJ C15 C 0 1 Y N N -8.762 24.500 0.323 2.215 0.977 1.465 CBJ 5R6 22 5R6 CBA C16 C 0 1 Y N N -9.282 23.305 -0.145 3.091 2.025 1.746 CBA 5R6 23 5R6 OAJ O8 O 0 1 N N N -8.694 22.763 -1.246 2.619 3.188 2.261 OAJ 5R6 24 5R6 CAP C17 C 0 1 Y N N -10.353 22.710 0.451 4.454 1.874 1.495 CAP 5R6 25 5R6 CBD C18 C 0 1 Y N N -10.994 23.289 1.529 4.943 0.697 0.973 CBD 5R6 26 5R6 CBX C19 C 0 1 N N R -12.079 22.665 2.215 6.423 0.566 0.689 CBX 5R6 27 5R6 CAF C20 C 0 1 N N N -11.728 21.172 2.500 7.245 1.286 1.760 CAF 5R6 28 5R6 OAY O9 O 0 1 N N N -12.211 23.158 3.578 6.755 -0.828 0.647 OAY 5R6 29 5R6 CBS C21 C 0 1 N N S -13.406 22.773 1.523 6.687 1.172 -0.699 CBS 5R6 30 5R6 OAN O10 O 0 1 N N N -14.424 22.076 2.285 8.050 0.952 -1.071 OAN 5R6 31 5R6 CBT C22 C 0 1 N N S -13.768 24.248 1.385 5.758 0.478 -1.702 CBT 5R6 32 5R6 NBV N1 N 0 1 N N N -15.121 24.378 0.845 6.011 1.003 -3.051 NBV 5R6 33 5R6 CAD C23 C 0 1 N N N -15.488 25.805 0.673 5.135 0.358 -4.039 CAD 5R6 34 5R6 CAC C24 C 0 1 N N N -15.363 23.638 -0.432 5.857 2.463 -3.085 CAC 5R6 35 5R6 CAS C25 C 0 1 N N N -13.591 25.010 2.737 6.031 -1.028 -1.679 CAS 5R6 36 5R6 CBO C26 C 0 1 N N R -12.355 24.543 3.597 5.917 -1.578 -0.234 CBO 5R6 37 5R6 OAV O11 O 0 1 N N N -11.115 25.041 3.084 4.570 -1.542 0.225 OAV 5R6 38 5R6 CBE C27 C 0 1 Y N N -10.496 24.483 1.997 4.086 -0.365 0.694 CBE 5R6 39 5R6 CBL C28 C 0 1 Y N N -9.384 25.116 1.419 2.716 -0.229 0.933 CBL 5R6 40 5R6 CBG C29 C 0 1 N N N -8.855 26.321 1.896 1.790 -1.336 0.632 CBG 5R6 41 5R6 OAH O12 O 0 1 N N N -9.367 26.881 2.851 2.217 -2.452 0.406 OAH 5R6 42 5R6 CBI C30 C 0 1 Y N N -7.732 26.895 1.272 0.334 -1.073 0.610 CBI 5R6 43 5R6 CAQ C31 C 0 1 Y N N -7.160 28.095 1.742 -0.547 -1.995 0.067 CAQ 5R6 44 5R6 CBC C32 C 0 1 Y N N -6.032 28.717 1.167 -1.917 -1.745 0.051 CBC 5R6 45 5R6 CBU C33 C 0 1 N N R -5.503 29.908 1.773 -2.805 -2.791 -0.572 CBU 5R6 46 5R6 CAZ C34 C 0 1 N N N -4.839 29.530 3.035 -2.340 -4.158 -0.141 CAZ 5R6 47 5R6 OAG O13 O 0 1 N N N -4.759 30.318 3.987 -1.950 -4.335 0.988 OAG 5R6 48 5R6 OAU O14 O 0 1 N N N -4.180 28.299 3.090 -2.360 -5.179 -1.013 OAU 5R6 49 5R6 CAA C35 C 0 1 N N N -3.162 28.078 4.106 -1.898 -6.467 -0.529 CAA 5R6 50 5R6 H1 H1 H 0 1 N N N -4.665 29.798 -3.217 -4.087 3.620 1.131 H1 5R6 51 5R6 H2 H2 H 0 1 N N N -4.927 28.306 -4.183 -5.851 3.754 1.332 H2 5R6 52 5R6 H3 H3 H 0 1 N N N -4.252 30.416 -5.349 -4.371 3.161 -1.274 H3 5R6 53 5R6 H4 H4 H 0 1 N N N -4.229 28.245 -6.217 -4.371 5.449 -0.586 H4 5R6 54 5R6 H5 H5 H 0 1 N N N -1.428 30.206 -5.239 -7.352 3.519 -0.712 H5 5R6 55 5R6 H6 H6 H 0 1 N N N -1.932 32.378 -4.439 -7.453 2.951 -3.030 H6 5R6 56 5R6 H7 H7 H 0 1 N N N -2.488 30.919 -2.467 -5.758 1.046 -1.527 H7 5R6 57 5R6 H8 H8 H 0 1 N N N -0.161 30.656 -1.714 -8.038 1.155 -2.495 H8 5R6 58 5R6 H9 H9 H 0 1 N N N 0.326 30.241 -3.392 -7.935 -0.106 -1.244 H9 5R6 59 5R6 H10 H10 H 0 1 N N N -0.330 31.872 -3.025 -8.712 1.452 -0.875 H10 5R6 60 5R6 H11 H11 H 0 1 N N N -2.923 27.328 -3.442 -5.090 1.509 2.014 H11 5R6 61 5R6 H12 H12 H 0 1 N N N -3.457 28.395 0.190 -4.274 -0.430 1.606 H12 5R6 62 5R6 H13 H13 H 0 1 N N N -3.346 30.582 -0.961 -5.714 -1.003 -0.250 H13 5R6 63 5R6 H14 H14 H 0 1 N N N -5.136 30.561 -1.103 -4.368 -0.850 -1.409 H14 5R6 64 5R6 H15 H15 H 0 1 N N N -4.682 32.530 2.079 -5.057 -3.290 -2.012 H15 5R6 65 5R6 H16 H16 H 0 1 N N N -3.741 32.728 0.562 -4.891 -4.552 -0.768 H16 5R6 66 5R6 H17 H17 H 0 1 N N N -5.521 32.498 0.491 -6.204 -3.356 -0.652 H17 5R6 67 5R6 H18 H18 H 0 1 N N N -3.296 30.311 2.502 -5.283 -2.769 1.599 H18 5R6 68 5R6 H19 H19 H 0 1 N N N -5.932 25.489 -1.657 -2.185 1.488 2.603 H19 5R6 69 5R6 H20 H20 H 0 1 N N N -7.973 23.315 -1.525 2.598 3.210 3.227 H20 5R6 70 5R6 H21 H21 H 0 1 N N N -10.709 21.764 0.072 5.132 2.686 1.711 H21 5R6 71 5R6 H22 H22 H 0 1 N N N -10.753 21.114 3.007 7.034 0.848 2.736 H22 5R6 72 5R6 H23 H23 H 0 1 N N N -12.503 20.730 3.144 8.306 1.179 1.536 H23 5R6 73 5R6 H24 H24 H 0 1 N N N -11.681 20.619 1.550 6.981 2.343 1.771 H24 5R6 74 5R6 H25 H25 H 0 1 N N N -13.325 22.332 0.518 6.478 2.241 -0.680 H25 5R6 75 5R6 H26 H26 H 0 1 N N N -14.188 21.159 2.365 8.283 1.310 -1.938 H26 5R6 76 5R6 H27 H27 H 0 1 N N N -13.065 24.696 0.667 4.720 0.664 -1.426 H27 5R6 77 5R6 H29 H29 H 0 1 N N N -15.309 26.346 1.614 4.094 0.548 -3.780 H29 5R6 78 5R6 H30 H30 H 0 1 N N N -14.876 26.247 -0.127 5.344 0.765 -5.029 H30 5R6 79 5R6 H31 H31 H 0 1 N N N -16.552 25.880 0.404 5.320 -0.716 -4.042 H31 5R6 80 5R6 H32 H32 H 0 1 N N N -15.090 22.581 -0.301 6.566 2.919 -2.393 H32 5R6 81 5R6 H33 H33 H 0 1 N N N -16.427 23.711 -0.702 6.050 2.826 -4.094 H33 5R6 82 5R6 H34 H34 H 0 1 N N N -14.750 24.078 -1.233 4.842 2.729 -2.791 H34 5R6 83 5R6 H35 H35 H 0 1 N N N -13.469 26.080 2.514 5.309 -1.535 -2.319 H35 5R6 84 5R6 H36 H36 H 0 1 N N N -14.501 24.862 3.336 7.037 -1.217 -2.054 H36 5R6 85 5R6 H37 H37 H 0 1 N N N -12.504 24.900 4.627 6.247 -2.617 -0.220 H37 5R6 86 5R6 H38 H38 H 0 1 N N N -7.616 28.569 2.599 -0.167 -2.917 -0.348 H38 5R6 87 5R6 H39 H39 H 0 1 N N N -6.322 30.609 1.991 -2.742 -2.716 -1.658 H39 5R6 88 5R6 H40 H40 H 0 1 N N N -2.753 27.062 4.001 -0.861 -6.382 -0.201 H40 5R6 89 5R6 H41 H41 H 0 1 N N N -2.354 28.814 3.981 -2.519 -6.785 0.309 H41 5R6 90 5R6 H42 H42 H 0 1 N N N -3.610 28.191 5.104 -1.965 -7.202 -1.331 H42 5R6 91 # 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 5R6 OAL CBN SING N N 1 5R6 CBN CBR SING N N 2 5R6 CBN CAR SING N N 3 5R6 OAM CBR SING N N 4 5R6 CBR CBM SING N N 5 5R6 CAR CBP SING N N 6 5R6 CBM CAB SING N N 7 5R6 CBM OAW SING N N 8 5R6 CBP OAW SING N N 9 5R6 CBP OAX SING N N 10 5R6 OAX CBQ SING N N 11 5R6 OAK CBB SING N N 12 5R6 OAI CBH DOUB N N 13 5R6 OAJ CBA SING N N 14 5R6 CBQ CAT SING N N 15 5R6 CBQ CBF SING N N 16 5R6 CAT CBW SING N N 17 5R6 CAC NBV SING N N 18 5R6 CBB CBF DOUB Y N 19 5R6 CBB CBK SING Y N 20 5R6 CBH CBK SING N N 21 5R6 CBH CBJ SING N N 22 5R6 CBA CBJ DOUB Y N 23 5R6 CBA CAP SING Y N 24 5R6 CBF CBC SING Y N 25 5R6 CBK CBI DOUB Y N 26 5R6 CBJ CBL SING Y N 27 5R6 CAP CBD DOUB Y N 28 5R6 CAD NBV SING N N 29 5R6 NBV CBT SING N N 30 5R6 CBW CAE SING N N 31 5R6 CBW OAO SING N N 32 5R6 CBW CBU SING N N 33 5R6 CBC CAQ DOUB Y N 34 5R6 CBC CBU SING N N 35 5R6 CBI CAQ SING Y N 36 5R6 CBI CBG SING N N 37 5R6 CBT CBS SING N N 38 5R6 CBT CAS SING N N 39 5R6 CBL CBG SING N N 40 5R6 CBL CBE DOUB Y N 41 5R6 CBS CBX SING N N 42 5R6 CBS OAN SING N N 43 5R6 CBD CBE SING Y N 44 5R6 CBD CBX SING N N 45 5R6 CBU CAZ SING N N 46 5R6 CBG OAH DOUB N N 47 5R6 CBE OAV SING N N 48 5R6 CBX CAF SING N N 49 5R6 CBX OAY SING N N 50 5R6 CAS CBO SING N N 51 5R6 CAZ OAU SING N N 52 5R6 CAZ OAG DOUB N N 53 5R6 OAV CBO SING N N 54 5R6 OAU CAA SING N N 55 5R6 OAY CBO SING N N 56 5R6 CAR H1 SING N N 57 5R6 CAR H2 SING N N 58 5R6 CBN H3 SING N N 59 5R6 OAL H4 SING N N 60 5R6 CBR H5 SING N N 61 5R6 OAM H6 SING N N 62 5R6 CBM H7 SING N N 63 5R6 CAB H8 SING N N 64 5R6 CAB H9 SING N N 65 5R6 CAB H10 SING N N 66 5R6 CBP H11 SING N N 67 5R6 CBQ H12 SING N N 68 5R6 CAT H13 SING N N 69 5R6 CAT H14 SING N N 70 5R6 CAE H15 SING N N 71 5R6 CAE H16 SING N N 72 5R6 CAE H17 SING N N 73 5R6 OAO H18 SING N N 74 5R6 OAK H19 SING N N 75 5R6 OAJ H20 SING N N 76 5R6 CAP H21 SING N N 77 5R6 CAF H22 SING N N 78 5R6 CAF H23 SING N N 79 5R6 CAF H24 SING N N 80 5R6 CBS H25 SING N N 81 5R6 OAN H26 SING N N 82 5R6 CBT H27 SING N N 83 5R6 CAD H29 SING N N 84 5R6 CAD H30 SING N N 85 5R6 CAD H31 SING N N 86 5R6 CAC H32 SING N N 87 5R6 CAC H33 SING N N 88 5R6 CAC H34 SING N N 89 5R6 CAS H35 SING N N 90 5R6 CAS H36 SING N N 91 5R6 CBO H37 SING N N 92 5R6 CAQ H38 SING N N 93 5R6 CBU H39 SING N N 94 5R6 CAA H40 SING N N 95 5R6 CAA H41 SING N N 96 5R6 CAA H42 SING N N 97 # 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 5R6 InChI InChI 1.03 ;InChI=1S/C35H41NO14/c1-12-27(39)18(38)10-20(47-12)48-19-11-34(2,45)26(33(44)46-6)13-7-14-23(29(41)22(13)19)30(42)24-17(37)8-15-31(25(24)28(14)40)49-21-9-16(36(4)5)32(43)35(15,3)50-21/h7-8,12,16,18-21,26-27,32,37-39,41,43,45H,9-11H2,1-6H3/t12-,16-,18-,19-,20-,21+,26-,27-,32-,34-,35+/m0/s1 ; 5R6 InChIKey InChI 1.03 CRWWSIJFHVGVFW-PDUKGOLSSA-N 5R6 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H]1c2cc3C(=O)c4c5O[C@H]6C[C@@H]([C@H](O)[C@](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[C@H](C[C@]1(C)O)O[C@H]7C[C@H](O)[C@@H](O)[C@H](C)O7)N(C)C" 5R6 SMILES CACTVS 3.385 "COC(=O)[CH]1c2cc3C(=O)c4c5O[CH]6C[CH]([CH](O)[C](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[CH](C[C]1(C)O)O[CH]7C[CH](O)[CH](O)[CH](C)O7)N(C)C" 5R6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(c(cc6c5O[C@H]7C[C@@H]([C@@H]([C@@]6(O7)C)O)N(C)C)O)C4=O)O)C(=O)OC)(C)O)O)O" 5R6 SMILES "OpenEye OEToolkits" 2.0.4 "CC1C(C(CC(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5c(c(cc6c5OC7CC(C(C6(O7)C)O)N(C)C)O)C4=O)O)C(=O)OC)(C)O)O)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5R6 "Create component" 2015-11-13 EBI 5R6 "Initial release" 2016-05-11 RCSB #