data_8TO # _chem_comp.id 8TO _chem_comp.name "(4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H50 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-01 _chem_comp.pdbx_modified_date 2013-03-29 _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 630.772 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TO _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 ? _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 8TO CAA CAA C 0 1 N N N 18.716 -33.421 -1.398 -3.064 0.785 3.398 CAA 8TO 1 8TO CAB CAB C 0 1 N N N 23.380 -38.980 -8.378 -0.538 -4.538 1.687 CAB 8TO 2 8TO CAC CAC C 0 1 N N N 24.978 -35.892 -0.498 -0.609 5.659 -0.781 CAC 8TO 3 8TO CAD CAD C 0 1 N N N 21.908 -32.784 -5.869 -5.194 -1.908 1.715 CAD 8TO 4 8TO CAE CAE C 0 1 N N N 25.219 -31.126 -3.751 4.145 4.132 0.391 CAE 8TO 5 8TO CAF CAF C 0 1 N N N 24.571 -37.230 -4.742 1.306 -1.013 0.904 CAF 8TO 6 8TO CAG CAG C 0 1 N N N 20.677 -34.157 -8.657 -4.424 -4.135 -0.720 CAG 8TO 7 8TO CAH CAH C 0 1 N N N 28.215 -35.682 -10.247 9.000 -3.095 0.888 CAH 8TO 8 8TO CAI CAI C 0 1 N N N 29.565 -35.687 -8.145 9.162 -0.973 -0.267 CAI 8TO 9 8TO NAJ NAJ N 0 1 N N N 16.531 -33.100 -5.772 -8.285 0.376 -1.062 NAJ 8TO 10 8TO OAK OAK O 0 1 N N N 17.684 -31.924 -4.273 -6.277 0.013 -1.936 OAK 8TO 11 8TO OAL OAL O 0 1 N N N 25.540 -33.126 -0.139 -0.013 2.277 0.567 OAL 8TO 12 8TO OAM OAM O 0 1 N N N 25.037 -31.532 -6.432 5.730 1.788 0.262 OAM 8TO 13 8TO OAN OAN O 0 1 N N N 26.644 -35.598 -3.479 0.859 1.175 -1.529 OAN 8TO 14 8TO OAO OAO O 0 1 N N N 22.377 -36.082 -9.390 -2.090 -2.874 -2.155 OAO 8TO 15 8TO CAP CAP C 0 1 N N N 22.191 -34.887 -1.966 -2.608 2.680 0.576 CAP 8TO 16 8TO CAQ CAQ C 0 1 N N N 23.538 -35.067 -2.202 -2.189 3.973 0.049 CAQ 8TO 17 8TO CAR CAR C 0 1 N N N 21.358 -34.814 -3.071 -3.899 2.464 0.852 CAR 8TO 18 8TO CAS CAS C 0 1 N N N 20.857 -34.930 -6.315 -3.732 -1.795 -0.261 CAS 8TO 19 8TO CAT CAT C 0 1 N N N 26.467 -34.429 -8.639 6.274 -0.617 0.137 CAT 8TO 20 8TO CAU CAU C 0 1 N N N 27.908 -33.932 -8.504 6.992 -1.968 0.138 CAU 8TO 21 8TO CAV CAV C 0 1 N N N 26.436 -36.093 -6.139 2.306 -1.181 -1.400 CAV 8TO 22 8TO CAW CAW C 0 1 N N N 24.008 -36.335 -7.006 0.019 -2.061 -0.971 CAW 8TO 23 8TO NAX NAX N 0 1 N N N 25.581 -33.744 -7.684 4.911 -0.789 -0.372 NAX 8TO 24 8TO NAY NAY N 0 1 N N N 26.124 -33.352 -2.208 1.451 3.633 -0.389 NAY 8TO 25 8TO OAZ OAZ O 0 1 N N N 19.176 -34.339 -2.414 -3.227 0.482 2.010 OAZ 8TO 26 8TO OBA OBA O 0 1 N N N 22.745 -38.486 -7.139 -0.075 -4.030 0.435 OBA 8TO 27 8TO OBB OBB O 0 1 N N N 18.636 -33.834 -5.095 -6.355 0.400 0.248 OBB 8TO 28 8TO CBC CBC C 0 1 N N N 17.622 -32.908 -5.025 -6.948 0.254 -0.952 CBC 8TO 29 8TO CBD CBD C 0 1 N N N 24.493 -34.816 -1.229 -0.901 4.286 -0.218 CBD 8TO 30 8TO CBE CBE C 0 1 N N N 20.860 -33.674 -5.688 -4.563 -1.194 0.548 CBE 8TO 31 8TO CBF CBF C 0 1 N N N 25.216 -33.627 -1.211 0.190 3.349 0.016 CBF 8TO 32 8TO CBG CBG C 0 1 N N N 25.527 -32.353 -4.350 3.652 2.783 -0.068 CBG 8TO 33 8TO CBH CBH C 0 1 N N N 26.155 -34.828 -5.581 2.806 0.154 -0.934 CBH 8TO 34 8TO CBI CBI C 0 1 N N N 25.736 -33.703 -6.342 4.070 0.295 -0.466 CBI 8TO 35 8TO CBJ CBJ C 0 1 N N N 25.952 -33.452 -3.588 2.372 2.603 -0.455 CBJ 8TO 36 8TO CBK CBK C 0 1 N N N 25.414 -32.481 -5.740 4.570 1.640 -0.070 CBK 8TO 37 8TO CBL CBL C 0 1 N N N 26.273 -34.666 -4.190 1.952 1.287 -1.011 CBL 8TO 38 8TO CBM CBM C 0 1 N N R 25.115 -36.970 -6.141 1.408 -1.855 -0.364 CBM 8TO 39 8TO CBN CBN C 0 1 N N R 20.646 -35.325 -7.662 -3.336 -3.238 -0.117 CBN 8TO 40 8TO CBO CBO C 0 1 N N S 20.335 -33.851 -3.182 -4.342 1.133 1.401 CBO 8TO 41 8TO CBP CBP C 0 1 N N S 22.620 -37.050 -7.034 -0.848 -2.939 -0.073 CBP 8TO 42 8TO CBQ CBQ C 0 1 N N R 21.643 -36.479 -8.166 -2.027 -3.494 -0.872 CBQ 8TO 43 8TO CBR CBR C 0 1 N N R 19.943 -33.377 -4.664 -4.910 0.255 0.291 CBR 8TO 44 8TO NBS NBS N 0 1 N N N 28.843 -34.879 -9.157 8.359 -1.795 0.648 NBS 8TO 45 8TO HAA HAA H 0 1 N N N 17.853 -33.857 -0.873 -2.917 1.858 3.521 HAA 8TO 46 8TO HAAA HAAA H 0 0 N N N 19.527 -33.234 -0.679 -3.955 0.475 3.944 HAAA 8TO 47 8TO HAAB HAAB H 0 0 N N N 18.418 -32.473 -1.869 -2.196 0.252 3.786 HAAB 8TO 48 8TO HAB HAB H 0 1 N N N 23.425 -40.079 -8.355 -0.432 -3.770 2.453 HAB 8TO 49 8TO HABA HABA H 0 0 N N N 22.789 -38.655 -9.247 -1.587 -4.820 1.599 HABA 8TO 50 8TO HABB HABB H 0 0 N N N 24.399 -38.573 -8.455 0.051 -5.412 1.965 HABB 8TO 51 8TO HAC HAC H 0 1 N N N 25.723 -35.536 0.229 -1.541 6.214 -0.889 HAC 8TO 52 8TO HACA HACA H 0 0 N N N 24.147 -36.377 0.036 0.057 6.195 -0.105 HACA 8TO 53 8TO HAD HAD H 0 1 N N N 21.714 -31.867 -5.294 -4.844 -2.940 1.743 HAD 8TO 54 8TO HADA HADA H 0 0 N N N 22.844 -33.244 -5.520 -4.916 -1.405 2.642 HADA 8TO 55 8TO HAE HAE H 0 1 N N N 24.910 -30.407 -4.524 4.005 4.224 1.468 HAE 8TO 56 8TO HAEA HAEA H 0 0 N N N 24.399 -31.265 -3.031 5.205 4.232 0.153 HAEA 8TO 57 8TO HAEB HAEB H 0 0 N N N 26.106 -30.741 -3.227 3.584 4.917 -0.117 HAEB 8TO 58 8TO HAF HAF H 0 1 N N N 23.659 -37.841 -4.810 0.785 -0.082 0.682 HAF 8TO 59 8TO HAFA HAFA H 0 0 N N N 25.327 -37.765 -4.149 0.755 -1.566 1.664 HAFA 8TO 60 8TO HAFB HAFB H 0 0 N N N 24.335 -36.272 -4.256 2.308 -0.789 1.273 HAFB 8TO 61 8TO HAG HAG H 0 1 N N N 20.507 -34.537 -9.675 -4.545 -3.898 -1.777 HAG 8TO 62 8TO HAGA HAGA H 0 0 N N N 19.888 -33.435 -8.399 -4.133 -5.180 -0.614 HAGA 8TO 63 8TO HAGB HAGB H 0 0 N N N 21.658 -33.661 -8.610 -5.366 -3.965 -0.199 HAGB 8TO 64 8TO HAH HAH H 0 1 N N N 27.703 -35.009 -10.951 10.010 -2.938 1.265 HAH 8TO 65 8TO HAHA HAHA H 0 0 N N N 28.993 -36.247 -10.781 8.421 -3.655 1.623 HAHA 8TO 66 8TO HAHB HAHB H 0 0 N N N 27.486 -36.382 -9.813 9.043 -3.656 -0.045 HAHB 8TO 67 8TO HAI HAI H 0 1 N N N 29.995 -35.021 -7.382 9.271 -1.491 -1.220 HAI 8TO 68 8TO HAIA HAIA H 0 0 N N N 28.864 -36.387 -7.667 8.665 -0.016 -0.428 HAIA 8TO 69 8TO HAIB HAIB H 0 0 N N N 30.371 -36.252 -8.635 10.147 -0.802 0.168 HAIB 8TO 70 8TO HNAJ HNAJ H 0 0 N N N 15.771 -32.452 -5.723 -8.713 0.271 -1.926 HNAJ 8TO 71 8TO HNAA HNAA H 0 0 N N N 16.475 -33.892 -6.381 -8.821 0.568 -0.276 HNAA 8TO 72 8TO HOAO HOAO H 0 0 N N N 22.954 -36.788 -9.656 -2.810 -3.198 -2.714 HOAO 8TO 73 8TO HAP HAP H 0 1 N N N 21.802 -34.806 -0.962 -1.899 1.888 0.738 HAP 8TO 74 8TO HAQ HAQ H 0 1 N N N 23.858 -35.414 -3.173 -2.948 4.730 -0.139 HAQ 8TO 75 8TO HAR HAR H 0 1 N N N 21.498 -35.520 -3.876 -4.622 3.248 0.678 HAR 8TO 76 8TO HASA HASA H 0 0 N N N 21.053 -35.753 -5.644 -3.311 -1.210 -1.078 HASA 8TO 77 8TO HAT HAT H 0 1 N N N 26.113 -34.233 -9.662 6.236 -0.224 1.153 HAT 8TO 78 8TO HATA HATA H 0 0 N N N 26.440 -35.511 -8.443 6.815 0.081 -0.503 HATA 8TO 79 8TO HAU HAU H 0 1 N N N 27.998 -32.946 -8.982 6.452 -2.666 0.777 HAU 8TO 80 8TO HAUA HAUA H 0 0 N N N 28.164 -33.847 -7.438 7.030 -2.360 -0.878 HAUA 8TO 81 8TO HAV HAV H 0 1 N N N 26.795 -35.968 -7.171 1.727 -1.037 -2.322 HAV 8TO 82 8TO HAVA HAVA H 0 0 N N N 27.210 -36.595 -5.540 3.142 -1.840 -1.638 HAVA 8TO 83 8TO HAW HAW H 0 1 N N N 23.845 -35.312 -6.635 -0.461 -1.091 -1.108 HAW 8TO 84 8TO HAWA HAWA H 0 0 N N N 24.380 -36.295 -8.041 0.137 -2.541 -1.947 HAWA 8TO 85 8TO HNAX HNAX H 0 0 N N N 25.572 -32.788 -7.976 4.602 -1.668 -0.642 HNAX 8TO 86 8TO HNAY HNAY H 0 0 N N N 27.024 -33.040 -1.903 1.712 4.531 -0.638 HNAY 8TO 87 8TO HBM HBM H 0 1 N N N 25.372 -37.941 -6.589 1.836 -2.831 -0.112 HBM 8TO 88 8TO HBN HBN H 0 1 N N N 19.637 -35.759 -7.728 -3.193 -3.495 0.930 HBN 8TO 89 8TO HBO HBO H 0 1 N N N 20.686 -32.941 -2.673 -5.113 1.302 2.156 HBO 8TO 90 8TO HBP HBP H 0 1 N N N 22.135 -36.825 -6.073 -1.229 -2.349 0.763 HBP 8TO 91 8TO HBQ HBQ H 0 1 N N N 20.995 -37.323 -8.446 -1.899 -4.572 -0.999 HBQ 8TO 92 8TO HBR HBR H 0 1 N N N 19.881 -32.281 -4.599 -4.488 0.560 -0.667 HBR 8TO 93 8TO H1 H1 H 0 1 N N N 25.448 -36.616 -1.180 -0.132 5.558 -1.756 H1 8TO 94 8TO H2 H2 H 0 1 N N N 21.997 -32.535 -6.937 -6.278 -1.895 1.606 H2 8TO 95 # 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 8TO CAA OAZ SING N N 1 8TO CAB OBA SING N N 2 8TO CAC CBD SING N N 3 8TO CAD CBE SING N N 4 8TO CAE CBG SING N N 5 8TO CAF CBM SING N N 6 8TO CAG CBN SING N N 7 8TO CAH NBS SING N N 8 8TO CAI NBS SING N N 9 8TO NAJ CBC SING N N 10 8TO OAK CBC DOUB N N 11 8TO OAL CBF DOUB N N 12 8TO OAM CBK DOUB N N 13 8TO OAN CBL DOUB N N 14 8TO OAO CBQ SING N N 15 8TO CAP CAQ SING N N 16 8TO CAP CAR DOUB N E 17 8TO CAQ CBD DOUB N E 18 8TO CAR CBO SING N N 19 8TO CAS CBE DOUB N E 20 8TO CAS CBN SING N N 21 8TO CAT CAU SING N N 22 8TO CAT NAX SING N N 23 8TO CAU NBS SING N N 24 8TO CAV CBH SING N N 25 8TO CAV CBM SING N N 26 8TO CAW CBM SING N N 27 8TO CAW CBP SING N N 28 8TO NAX CBI SING N N 29 8TO NAY CBF SING N N 30 8TO NAY CBJ SING N N 31 8TO OAZ CBO SING N N 32 8TO OBA CBP SING N N 33 8TO OBB CBC SING N N 34 8TO OBB CBR SING N N 35 8TO CBD CBF SING N N 36 8TO CBE CBR SING N N 37 8TO CBG CBJ DOUB N N 38 8TO CBG CBK SING N N 39 8TO CBH CBI DOUB N N 40 8TO CBH CBL SING N N 41 8TO CBI CBK SING N N 42 8TO CBJ CBL SING N N 43 8TO CBN CBQ SING N N 44 8TO CBO CBR SING N N 45 8TO CBP CBQ SING N N 46 8TO CAA HAA SING N N 47 8TO CAA HAAA SING N N 48 8TO CAA HAAB SING N N 49 8TO CAB HAB SING N N 50 8TO CAB HABA SING N N 51 8TO CAB HABB SING N N 52 8TO CAC HAC SING N N 53 8TO CAC HACA SING N N 54 8TO CAD HAD SING N N 55 8TO CAD HADA SING N N 56 8TO CAE HAE SING N N 57 8TO CAE HAEA SING N N 58 8TO CAE HAEB SING N N 59 8TO CAF HAF SING N N 60 8TO CAF HAFA SING N N 61 8TO CAF HAFB SING N N 62 8TO CAG HAG SING N N 63 8TO CAG HAGA SING N N 64 8TO CAG HAGB SING N N 65 8TO CAH HAH SING N N 66 8TO CAH HAHA SING N N 67 8TO CAH HAHB SING N N 68 8TO CAI HAI SING N N 69 8TO CAI HAIA SING N N 70 8TO CAI HAIB SING N N 71 8TO NAJ HNAJ SING N N 72 8TO NAJ HNAA SING N N 73 8TO OAO HOAO SING N N 74 8TO CAP HAP SING N N 75 8TO CAQ HAQ SING N N 76 8TO CAR HAR SING N N 77 8TO CAS HASA SING N N 78 8TO CAT HAT SING N N 79 8TO CAT HATA SING N N 80 8TO CAU HAU SING N N 81 8TO CAU HAUA SING N N 82 8TO CAV HAV SING N N 83 8TO CAV HAVA SING N N 84 8TO CAW HAW SING N N 85 8TO CAW HAWA SING N N 86 8TO NAX HNAX SING N N 87 8TO NAY HNAY SING N N 88 8TO CBM HBM SING N N 89 8TO CBN HBN SING N N 90 8TO CBO HBO SING N N 91 8TO CBP HBP SING N N 92 8TO CBQ HBQ SING N N 93 8TO CBR HBR SING N N 94 8TO CAC H1 SING N N 95 8TO CAD H2 SING N N 96 # 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 8TO InChI InChI 1.03 ;InChI=1S/C33H54N4O8/c1-18-15-23-27(35-13-14-37(6)7)29(39)22(5)26(30(23)40)36-32(41)19(2)11-10-12-24(43-8)31(45-33(34)42)21(4)17-20(3)28(38)25(16-18)44-9/h10-11,18,20,22-28,31,35,38H,2,4,12-17H2,1,3,5-9H3,(H2,34,42)(H,36,41)/b11-10+/t18-,20-,22?,23+,24+,25+,26+,27-,28-,31-/m1/s1 ; 8TO InChIKey InChI 1.03 NAWYKMWGHQGJBF-GXLGEIDKSA-N 8TO SMILES ACDLabs 12.01 "O=C1C(NCCN(C)C)=C2C(=O)C(=C1C)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C" 8TO SMILES_CANONICAL CACTVS 3.370 "CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C(=C(NC(=O)C(=C\C=C\[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)\C)C2=O)C" 8TO SMILES CACTVS 3.370 "CO[CH]1C[CH](C)CC2=C(NCCN(C)C)C(=O)C(=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O)C" 8TO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C[C@@H]([C@@H]([C@@H](C=C([C@H]([C@H](C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCCN(C)C)C)C)OC)OC(=O)N)C)C)O)OC" 8TO SMILES "OpenEye OEToolkits" 1.7.6 "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCCN(C)C)C)C)OC)OC(=O)N)C)C)O)OC" # 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 8TO "SYSTEMATIC NAME" ACDLabs 12.01 "(4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate" 8TO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R,5S,6R,7R,10R,11S)-21-[2-(dimethylamino)ethylamino]-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TO "Create component" 2012-05-01 EBI 8TO "Initial release" 2013-04-03 RCSB #