data_4W9 # _chem_comp.id 4W9 _chem_comp.name "(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H45 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-11 _chem_comp.pdbx_modified_date 2016-02-19 _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 499.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4W9 _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 5BU3 _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 4W9 CG C1 C 0 1 N N R -18.986 7.906 -34.676 2.076 -0.460 0.507 CG 4W9 1 4W9 O5 O1 O 0 1 N N N -23.076 8.877 -31.963 6.744 1.028 0.629 O5 4W9 2 4W9 C27 C2 C 0 1 N N N -12.225 8.412 -38.239 -5.131 0.098 0.270 C27 4W9 3 4W9 C29 C3 C 0 1 N N R -12.528 6.981 -37.874 -5.064 -1.380 0.442 C29 4W9 4 4W9 C17 C4 C 0 1 N N N -13.467 6.888 -36.659 -3.749 -2.040 0.069 C17 4W9 5 4W9 C12 C5 C 0 1 N N S -14.381 8.099 -36.403 -2.637 -1.016 -0.144 C12 4W9 6 4W9 C13 C6 C 0 1 N N N -15.140 7.637 -35.290 -1.375 -1.639 -0.655 C13 4W9 7 4W9 O16 O2 O 0 1 N N N -14.683 7.414 -33.908 -1.231 -2.443 -1.717 O16 4W9 8 4W9 N11 N1 N 0 1 N N N -15.252 8.147 -37.533 -2.305 -0.442 1.164 N11 4W9 9 4W9 C10 C7 C 0 1 N N N -16.511 7.976 -37.025 -0.967 -0.522 1.324 C10 4W9 10 4W9 O14 O3 O 0 1 N N N -17.566 8.074 -37.761 -0.422 -0.050 2.305 O14 4W9 11 4W9 C9 C8 C 0 1 N N N -16.549 7.607 -35.570 -0.357 -1.226 0.204 C9 4W9 12 4W9 C7 C9 C 0 1 N N N -17.566 7.408 -34.512 1.067 -1.398 -0.106 C7 4W9 13 4W9 O8 O4 O 0 1 N N N -17.150 7.001 -33.441 1.399 -2.291 -0.872 O8 4W9 14 4W9 C26 C10 C 0 1 N N N -12.559 9.416 -37.424 -4.288 0.813 -0.429 C26 4W9 15 4W9 C24 C11 C 0 1 N N R -13.446 9.239 -36.217 -3.148 0.081 -1.091 C24 4W9 16 4W9 C22 C12 C 0 1 N N N -14.261 10.562 -36.101 -2.057 0.969 -1.624 C22 4W9 17 4W9 C20 C13 C 0 1 N N R -15.256 10.735 -34.923 -1.582 2.171 -0.867 C20 4W9 18 4W9 C21 C14 C 0 1 N N N -14.918 11.997 -34.122 -1.998 2.266 0.592 C21 4W9 19 4W9 C23 C15 C 0 1 N N N -13.650 11.865 -33.297 -1.574 3.624 1.156 C23 4W9 20 4W9 C19 C16 C 0 1 N N R -16.734 10.790 -35.369 -0.066 2.378 -0.973 C19 4W9 21 4W9 C18 C17 C 0 1 N N N -17.771 10.221 -34.367 0.713 1.071 -0.942 C18 4W9 22 4W9 CD2 C18 C 0 1 N N S -18.877 9.391 -35.082 1.586 0.980 0.320 CD2 4W9 23 4W9 CE2 C19 C 0 1 N N N -20.241 10.041 -34.953 2.769 1.926 0.105 CE2 4W9 24 4W9 CZ C20 C 0 1 N N N -21.038 9.778 -33.920 3.954 1.592 0.998 CZ 4W9 25 4W9 CE1 C21 C 0 1 N N S -21.135 8.375 -33.374 4.474 0.194 0.701 CE1 4W9 26 4W9 C6 C22 C 0 1 N N N -19.717 7.099 -35.745 2.194 -0.780 2.003 C6 4W9 27 4W9 C4 C23 C 0 1 N N N -19.914 6.288 -32.895 3.950 -2.048 -0.192 C4 4W9 28 4W9 C3 C24 C 0 1 N N N -20.420 6.280 -31.455 5.291 -2.067 -0.944 C3 4W9 29 4W9 C2 C25 C 0 1 N N N -21.766 7.002 -31.328 6.312 -1.193 -0.219 C2 4W9 30 4W9 C1 C26 C 0 1 N N S -21.727 8.393 -31.954 5.789 0.240 -0.084 C1 4W9 31 4W9 O4 O5 O 0 1 N N N -17.080 12.151 -35.659 0.222 3.071 -2.192 O4 4W9 32 4W9 C5 C27 C 0 1 N N N -12.511 9.111 -35.010 -3.774 -0.630 -2.321 C5 4W9 33 4W9 C8 C28 C 0 1 N N N -13.089 6.237 -39.082 -5.389 -1.718 1.900 C8 4W9 34 4W9 C11 C29 C 0 1 N N N -11.526 8.749 -39.530 -6.254 0.832 0.954 C11 4W9 35 4W9 C14 C30 C 0 1 N N R -19.743 7.741 -33.349 3.455 -0.607 -0.127 C14 4W9 36 4W9 H1 H1 H 0 1 N N N -23.418 8.879 -31.077 7.602 1.100 0.189 H1 4W9 37 4W9 H2 H2 H 0 1 N N N -11.580 6.497 -37.596 -5.852 -1.824 -0.181 H2 4W9 38 4W9 H3 H3 H 0 1 N N N -14.111 6.008 -36.801 -3.448 -2.694 0.905 H3 4W9 39 4W9 H4 H4 H 0 1 N N N -12.843 6.745 -35.764 -3.871 -2.678 -0.801 H4 4W9 40 4W9 H5 H5 H 0 1 N N N -15.428 7.206 -33.357 -0.338 -2.761 -1.910 H5 4W9 41 4W9 H6 H6 H 0 1 N N N -14.997 8.278 -38.491 -2.929 -0.081 1.810 H6 4W9 42 4W9 H7 H7 H 0 1 N N N -12.175 10.402 -37.640 -4.425 1.870 -0.543 H7 4W9 43 4W9 H8 H8 H 0 1 N N N -13.533 11.383 -36.030 -1.218 0.345 -1.959 H8 4W9 44 4W9 H9 H9 H 0 1 N N N -14.841 10.665 -37.030 -2.446 1.359 -2.607 H9 4W9 45 4W9 H10 H10 H 0 1 N N N -15.138 9.869 -34.256 -2.034 3.066 -1.368 H10 4W9 46 4W9 H11 H11 H 0 1 N N N -14.791 12.833 -34.825 -3.080 2.162 0.669 H11 4W9 47 4W9 H12 H12 H 0 1 N N N -15.755 12.214 -33.442 -1.515 1.470 1.160 H12 4W9 48 4W9 H13 H13 H 0 1 N N N -13.468 12.802 -32.750 -0.486 3.680 1.190 H13 4W9 49 4W9 H14 H14 H 0 1 N N N -13.764 11.039 -32.580 -1.959 4.418 0.517 H14 4W9 50 4W9 H15 H15 H 0 1 N N N -12.799 11.658 -33.963 -1.975 3.741 2.163 H15 4W9 51 4W9 H16 H16 H 0 1 N N N -16.818 10.201 -36.294 0.257 3.006 -0.134 H16 4W9 52 4W9 H17 H17 H 0 1 N N N -17.250 9.573 -33.647 0.056 0.229 -1.023 H17 4W9 53 4W9 H18 H18 H 0 1 N N N -18.244 11.058 -33.832 1.388 1.057 -1.814 H18 4W9 54 4W9 H19 H19 H 0 1 N N N -18.624 9.401 -36.152 1.009 1.294 1.185 H19 4W9 55 4W9 H20 H20 H 0 1 N N N -20.068 11.127 -34.944 3.080 1.871 -0.941 H20 4W9 56 4W9 H21 H21 H 0 1 N N N -20.803 9.766 -35.858 2.443 2.949 0.311 H21 4W9 57 4W9 H22 H22 H 0 1 N N N -20.703 10.418 -33.091 4.751 2.321 0.818 H22 4W9 58 4W9 H23 H23 H 0 1 N N N -22.054 10.071 -34.222 3.658 1.663 2.045 H23 4W9 59 4W9 H24 H24 H 0 1 N N N -21.789 7.777 -34.025 4.674 -0.336 1.635 H24 4W9 60 4W9 H25 H25 H 0 1 N N N -19.781 6.047 -35.431 2.759 -1.703 2.134 H25 4W9 61 4W9 H26 H26 H 0 1 N N N -20.731 7.503 -35.880 2.709 0.036 2.510 H26 4W9 62 4W9 H27 H27 H 0 1 N N N -19.166 7.166 -36.695 1.197 -0.900 2.429 H27 4W9 63 4W9 H28 H28 H 0 1 N N N -20.641 5.780 -33.546 3.249 -2.681 -0.726 H28 4W9 64 4W9 H29 H29 H 0 1 N N N -18.947 5.767 -32.950 4.103 -2.435 0.815 H29 4W9 65 4W9 H30 H30 H 0 1 N N N -20.541 5.238 -31.125 5.659 -3.092 -0.991 H30 4W9 66 4W9 H31 H31 H 0 1 N N N -19.682 6.785 -30.814 5.141 -1.688 -1.954 H31 4W9 67 4W9 H32 H32 H 0 1 N N N -22.018 7.099 -30.262 6.494 -1.602 0.776 H32 4W9 68 4W9 H33 H33 H 0 1 N N N -22.539 6.405 -31.835 7.246 -1.184 -0.780 H33 4W9 69 4W9 H34 H34 H 0 1 N N N -21.101 9.043 -31.325 5.615 0.665 -1.069 H34 4W9 70 4W9 H35 H35 H 0 1 N N N -17.988 12.196 -35.935 1.164 3.242 -2.335 H35 4W9 71 4W9 H36 H36 H 0 1 N N N -13.108 8.979 -34.096 -4.595 -1.268 -1.993 H36 4W9 72 4W9 H37 H37 H 0 1 N N N -11.853 8.240 -35.147 -4.150 0.117 -3.020 H37 4W9 73 4W9 H38 H38 H 0 1 N N N -11.901 10.022 -34.921 -3.016 -1.239 -2.813 H38 4W9 74 4W9 H39 H39 H 0 1 N N N -13.306 5.195 -38.803 -6.391 -1.361 2.141 H39 4W9 75 4W9 H40 H40 H 0 1 N N N -14.015 6.727 -39.417 -5.344 -2.798 2.041 H40 4W9 76 4W9 H41 H41 H 0 1 N N N -12.351 6.252 -39.897 -4.664 -1.235 2.555 H41 4W9 77 4W9 H42 H42 H 0 1 N N N -11.400 9.839 -39.606 -5.937 1.132 1.953 H42 4W9 78 4W9 H43 H43 H 0 1 N N N -10.539 8.264 -39.550 -6.516 1.717 0.375 H43 4W9 79 4W9 H44 H44 H 0 1 N N N -12.128 8.390 -40.377 -7.123 0.178 1.030 H44 4W9 80 4W9 H45 H45 H 0 1 N N N -19.160 8.260 -32.574 3.435 -0.187 -1.136 H45 4W9 81 # 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 4W9 C11 C27 SING N N 1 4W9 C8 C29 SING N N 2 4W9 C27 C29 SING N N 3 4W9 C27 C26 DOUB N N 4 4W9 C29 C17 SING N N 5 4W9 O14 C10 DOUB N N 6 4W9 N11 C10 SING N N 7 4W9 N11 C12 SING N N 8 4W9 C26 C24 SING N N 9 4W9 C10 C9 SING N N 10 4W9 C17 C12 SING N N 11 4W9 C12 C24 SING N N 12 4W9 C12 C13 SING N N 13 4W9 C24 C22 SING N N 14 4W9 C24 C5 SING N N 15 4W9 C22 C20 SING N N 16 4W9 C6 CG SING N N 17 4W9 O4 C19 SING N N 18 4W9 C9 C13 DOUB N N 19 4W9 C9 C7 SING N N 20 4W9 C19 C20 SING N N 21 4W9 C19 C18 SING N N 22 4W9 C13 O16 SING N N 23 4W9 CD2 CE2 SING N N 24 4W9 CD2 CG SING N N 25 4W9 CD2 C18 SING N N 26 4W9 CE2 CZ SING N N 27 4W9 C20 C21 SING N N 28 4W9 CG C7 SING N N 29 4W9 CG C14 SING N N 30 4W9 C7 O8 DOUB N N 31 4W9 C21 C23 SING N N 32 4W9 CZ CE1 SING N N 33 4W9 CE1 C14 SING N N 34 4W9 CE1 C1 SING N N 35 4W9 C14 C4 SING N N 36 4W9 C4 C3 SING N N 37 4W9 O5 C1 SING N N 38 4W9 C1 C2 SING N N 39 4W9 C3 C2 SING N N 40 4W9 O5 H1 SING N N 41 4W9 C29 H2 SING N N 42 4W9 C17 H3 SING N N 43 4W9 C17 H4 SING N N 44 4W9 O16 H5 SING N N 45 4W9 N11 H6 SING N N 46 4W9 C26 H7 SING N N 47 4W9 C22 H8 SING N N 48 4W9 C22 H9 SING N N 49 4W9 C20 H10 SING N N 50 4W9 C21 H11 SING N N 51 4W9 C21 H12 SING N N 52 4W9 C23 H13 SING N N 53 4W9 C23 H14 SING N N 54 4W9 C23 H15 SING N N 55 4W9 C19 H16 SING N N 56 4W9 C18 H17 SING N N 57 4W9 C18 H18 SING N N 58 4W9 CD2 H19 SING N N 59 4W9 CE2 H20 SING N N 60 4W9 CE2 H21 SING N N 61 4W9 CZ H22 SING N N 62 4W9 CZ H23 SING N N 63 4W9 CE1 H24 SING N N 64 4W9 C6 H25 SING N N 65 4W9 C6 H26 SING N N 66 4W9 C6 H27 SING N N 67 4W9 C4 H28 SING N N 68 4W9 C4 H29 SING N N 69 4W9 C3 H30 SING N N 70 4W9 C3 H31 SING N N 71 4W9 C2 H32 SING N N 72 4W9 C2 H33 SING N N 73 4W9 C1 H34 SING N N 74 4W9 O4 H35 SING N N 75 4W9 C5 H36 SING N N 76 4W9 C5 H37 SING N N 77 4W9 C5 H38 SING N N 78 4W9 C8 H39 SING N N 79 4W9 C8 H40 SING N N 80 4W9 C8 H41 SING N N 81 4W9 C11 H42 SING N N 82 4W9 C11 H43 SING N N 83 4W9 C11 H44 SING N N 84 4W9 C14 H45 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 4W9 SMILES ACDLabs 12.01 "C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C" 4W9 InChI InChI 1.03 "InChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1" 4W9 InChIKey InChI 1.03 MRGIYIJISUSCAA-XEYQCMGESA-N 4W9 SMILES_CANONICAL CACTVS 3.385 "CC[C@@H]1C[C@]2(C)C=C(C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@@H](CC[C@@H]5[C@@H](O)CCC[C@@H]45)C[C@H]1O" 4W9 SMILES CACTVS 3.385 "CC[CH]1C[C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](CC[CH]5[CH](O)CCC[CH]45)C[CH]1O" 4W9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H]1C[C@@]2(C=C([C@@H](C[C@@]23C(=C(C(=O)[C@@]4([C@@H](CC[C@H]5[C@H]4CCC[C@@H]5O)C[C@H]1O)C)C(=O)N3)O)C)C)C" 4W9 SMILES "OpenEye OEToolkits" 1.9.2 "CCC1CC2(C=C(C(CC23C(=C(C(=O)C4(C(CCC5C4CCCC5O)CC1O)C)C(=O)N3)O)C)C)C" # 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 4W9 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4W9 "Create component" 2015-06-11 PDBJ 4W9 "Initial release" 2016-02-24 RCSB #