data_EM9 # _chem_comp.id EM9 _chem_comp.name "N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H54 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-21 _chem_comp.pdbx_modified_date 2018-09-07 _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 560.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EM9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6DTP _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 EM9 CAL C1 C 0 1 N N N 14.619 -7.451 9.413 -2.860 -0.164 0.327 CAL EM9 1 EM9 CAK C2 C 0 1 N N R 15.273 -7.049 8.092 -4.079 -0.348 1.232 CAK EM9 2 EM9 CAJ C3 C 0 1 N N R 16.801 -6.979 8.180 -5.352 -0.008 0.457 CAJ EM9 3 EM9 CBD C4 C 0 1 N N N 14.855 -8.055 7.020 -4.170 -1.805 1.686 CBD EM9 4 EM9 CBE C5 C 0 1 Y N N 15.699 -9.322 7.043 -4.566 -2.708 0.548 CBE EM9 5 EM9 CBF C6 C 0 1 Y N N 15.314 -10.359 6.184 -4.370 -4.073 0.710 CBF EM9 6 EM9 CBG C7 C 0 1 Y N N 16.040 -11.549 6.140 -4.721 -4.960 -0.292 CBG EM9 7 EM9 OBH O1 O 0 1 N N N 15.657 -12.563 5.317 -4.523 -6.294 -0.124 OBH EM9 8 EM9 CBI C8 C 0 1 Y N N 17.162 -11.698 6.947 -5.277 -4.481 -1.470 CBI EM9 9 EM9 CBJ C9 C 0 1 Y N N 17.557 -10.664 7.805 -5.467 -3.125 -1.632 CBJ EM9 10 EM9 CBK C10 C 0 1 Y N N 16.842 -9.450 7.864 -5.108 -2.235 -0.629 CBK EM9 11 EM9 CBL C11 C 0 1 N N S 17.226 -8.322 8.798 -5.311 -0.768 -0.874 CBL EM9 12 EM9 C49 C12 C 0 1 N N N 18.683 -8.283 9.225 -6.553 -0.498 -1.710 C49 EM9 13 EM9 CAB C13 C 0 1 N N N 19.063 -7.051 10.065 -6.730 1.015 -1.946 CAB EM9 14 EM9 CAC C14 C 0 1 N N S 18.836 -5.772 9.275 -6.793 1.686 -0.590 CAC EM9 15 EM9 CAD C15 C 0 1 N N S 17.345 -5.745 8.936 -5.429 1.467 0.121 CAD EM9 16 EM9 C9 C16 C 0 1 N N N 19.791 -5.753 8.072 -7.901 1.047 0.248 C9 EM9 17 EM9 CAH C17 C 0 1 N N R 18.978 -4.431 9.992 -6.954 3.202 -0.580 CAH EM9 18 EM9 OAI O2 O 0 1 N N N 20.343 -3.990 10.112 -8.337 3.553 -0.493 OAI EM9 19 EM9 CAF C18 C 0 1 N N R 18.115 -3.477 9.146 -6.197 3.686 0.682 CAF EM9 20 EM9 CL CL1 CL 0 0 N N N 17.162 -2.330 10.141 -4.923 4.875 0.222 CLAG EM9 21 EM9 CAE C19 C 0 1 N N N 17.174 -4.360 8.314 -5.546 2.424 1.312 CAE EM9 22 EM9 H1 H1 H 0 1 N N N 14.568 -8.528 9.630 -2.900 -0.887 -0.488 H1 EM9 23 EM9 H2 H2 H 0 1 N N N 14.952 -6.912 10.312 -2.860 0.846 -0.082 H2 EM9 24 EM9 H4 H4 H 0 1 N N N 14.896 -6.057 7.804 -3.993 0.303 2.102 H4 EM9 25 EM9 H5 H5 H 0 1 N N N 17.196 -6.942 7.154 -6.228 -0.312 1.031 H5 EM9 26 EM9 H6 H6 H 0 1 N N N 14.959 -7.581 6.033 -3.200 -2.120 2.070 H6 EM9 27 EM9 H7 H7 H 0 1 N N N 13.803 -8.330 7.186 -4.911 -1.886 2.481 H7 EM9 28 EM9 H8 H8 H 0 1 N N N 14.448 -10.236 5.551 -3.938 -4.446 1.627 H8 EM9 29 EM9 H9 H9 H 0 1 N N N 16.258 -13.293 5.412 -5.273 -6.756 0.274 H9 EM9 30 EM9 H10 H10 H 0 1 N N N 17.731 -12.615 6.912 -5.558 -5.166 -2.256 H10 EM9 31 EM9 H11 H11 H 0 1 N N N 18.425 -10.799 8.433 -5.900 -2.752 -2.549 H11 EM9 32 EM9 H12 H12 H 0 1 N N N 16.630 -8.449 9.714 -4.454 -0.403 -1.441 H12 EM9 33 EM9 H13 H13 H 0 1 N N N 18.892 -9.184 9.821 -6.457 -1.002 -2.671 H13 EM9 34 EM9 H14 H14 H 0 1 N N N 19.308 -8.289 8.320 -7.428 -0.885 -1.188 H14 EM9 35 EM9 H15 H15 H 0 1 N N N 18.444 -7.029 10.974 -5.882 1.402 -2.511 H15 EM9 36 EM9 H16 H16 H 0 1 N N N 20.124 -7.119 10.346 -7.654 1.198 -2.494 H16 EM9 37 EM9 H17 H17 H 0 1 N N N 16.812 -5.718 9.898 -4.605 1.751 -0.534 H17 EM9 38 EM9 H18 H18 H 0 1 N N N 20.831 -5.775 8.429 -8.871 1.289 -0.186 H18 EM9 39 EM9 H19 H19 H 0 1 N N N 19.602 -6.633 7.440 -7.769 -0.035 0.261 H19 EM9 40 EM9 H20 H20 H 0 1 N N N 19.624 -4.837 7.486 -7.853 1.431 1.268 H20 EM9 41 EM9 H21 H21 H 0 1 N N N 18.525 -4.517 10.991 -6.511 3.635 -1.477 H21 EM9 42 EM9 H22 H22 H 0 1 N N N 20.831 -4.610 10.641 -8.502 4.505 -0.483 H22 EM9 43 EM9 H23 H23 H 0 1 N N N 18.755 -2.877 8.483 -6.895 4.139 1.386 H23 EM9 44 EM9 H24 H24 H 0 1 N N N 17.472 -4.365 7.255 -6.190 2.002 2.084 H24 EM9 45 EM9 H25 H25 H 0 1 N N N 16.133 -4.016 8.400 -4.562 2.659 1.716 H25 EM9 46 EM9 C1 C20 C 0 1 N N N ? ? ? -1.583 -0.385 1.141 C1 EM9 47 EM9 C2 C21 C 0 1 N N N ? ? ? -0.363 -0.201 0.236 C2 EM9 48 EM9 C3 C22 C 0 1 N N N ? ? ? 0.914 -0.422 1.050 C3 EM9 49 EM9 C4 C23 C 0 1 N N N ? ? ? 2.134 -0.238 0.145 C4 EM9 50 EM9 C5 C24 C 0 1 N N N ? ? ? 3.410 -0.458 0.958 C5 EM9 51 EM9 C6 C25 C 0 1 N N N ? ? ? 4.630 -0.274 0.053 C6 EM9 52 EM9 C7 C26 C 0 1 N N N ? ? ? 5.907 -0.495 0.867 C7 EM9 53 EM9 C8 C27 C 0 1 N N N ? ? ? 7.127 -0.311 -0.038 C8 EM9 54 EM9 C10 C28 C 0 1 N N N ? ? ? 8.403 -0.531 0.776 C10 EM9 55 EM9 C11 C29 C 0 1 N N N ? ? ? 9.605 -0.350 -0.116 C11 EM9 56 EM9 N1 N1 N 0 1 N N N ? ? ? 10.846 -0.497 0.388 N1 EM9 57 EM9 O1 O3 O 0 1 N N N ? ? ? 9.455 -0.072 -1.287 O1 EM9 58 EM9 C13 C30 C 0 1 N N N ? ? ? 12.014 -0.321 -0.479 C13 EM9 59 EM9 C14 C31 C 0 1 N N N ? ? ? 12.453 1.144 -0.451 C14 EM9 60 EM9 C15 C32 C 0 1 N N N ? ? ? 13.673 1.328 -1.356 C15 EM9 61 EM9 C16 C33 C 0 1 N N N ? ? ? 14.112 2.793 -1.329 C16 EM9 62 EM9 C17 C34 C 0 1 N N N ? ? ? 11.028 -0.833 1.802 C17 EM9 63 EM9 H3 H3 H 0 1 N N N ? ? ? -1.542 0.337 1.957 H3 EM9 64 EM9 H26 H26 H 0 1 N N N ? ? ? -1.583 -1.395 1.550 H26 EM9 65 EM9 H27 H27 H 0 1 N N N ? ? ? -0.403 -0.923 -0.579 H27 EM9 66 EM9 H28 H28 H 0 1 N N N ? ? ? -0.363 0.809 -0.173 H28 EM9 67 EM9 H29 H29 H 0 1 N N N ? ? ? 0.954 0.301 1.865 H29 EM9 68 EM9 H30 H30 H 0 1 N N N ? ? ? 0.914 -1.432 1.459 H30 EM9 69 EM9 H31 H31 H 0 1 N N N ? ? ? 2.093 -0.960 -0.671 H31 EM9 70 EM9 H32 H32 H 0 1 N N N ? ? ? 2.133 0.773 -0.265 H32 EM9 71 EM9 H33 H33 H 0 1 N N N ? ? ? 3.451 0.264 1.774 H33 EM9 72 EM9 H34 H34 H 0 1 N N N ? ? ? 3.410 -1.469 1.367 H34 EM9 73 EM9 H35 H35 H 0 1 N N N ? ? ? 4.590 -0.997 -0.762 H35 EM9 74 EM9 H36 H36 H 0 1 N N N ? ? ? 4.630 0.736 -0.356 H36 EM9 75 EM9 H37 H37 H 0 1 N N N ? ? ? 5.947 0.228 1.682 H37 EM9 76 EM9 H38 H38 H 0 1 N N N ? ? ? 5.907 -1.505 1.276 H38 EM9 77 EM9 H39 H39 H 0 1 N N N ? ? ? 7.086 -1.033 -0.854 H39 EM9 78 EM9 H40 H40 H 0 1 N N N ? ? ? 7.126 0.699 -0.447 H40 EM9 79 EM9 H41 H41 H 0 1 N N N ? ? ? 8.444 0.191 1.591 H41 EM9 80 EM9 H42 H42 H 0 1 N N N ? ? ? 8.403 -1.542 1.185 H42 EM9 81 EM9 H43 H43 H 0 1 N N N ? ? ? 12.829 -0.951 -0.123 H43 EM9 82 EM9 H44 H44 H 0 1 N N N ? ? ? 11.755 -0.604 -1.499 H44 EM9 83 EM9 H45 H45 H 0 1 N N N ? ? ? 11.638 1.775 -0.807 H45 EM9 84 EM9 H46 H46 H 0 1 N N N ? ? ? 12.712 1.427 0.569 H46 EM9 85 EM9 H47 H47 H 0 1 N N N ? ? ? 14.488 0.698 -1.000 H47 EM9 86 EM9 H48 H48 H 0 1 N N N ? ? ? 13.414 1.045 -2.377 H48 EM9 87 EM9 H49 H49 H 0 1 N N N ? ? ? 14.981 2.924 -1.974 H49 EM9 88 EM9 H50 H50 H 0 1 N N N ? ? ? 13.297 3.424 -1.685 H50 EM9 89 EM9 H51 H51 H 0 1 N N N ? ? ? 14.371 3.076 -0.308 H51 EM9 90 EM9 H52 H52 H 0 1 N N N ? ? ? 11.049 -1.917 1.919 H52 EM9 91 EM9 H53 H53 H 0 1 N N N ? ? ? 11.967 -0.411 2.159 H53 EM9 92 EM9 H54 H54 H 0 1 N N N ? ? ? 10.201 -0.422 2.382 H54 EM9 93 # 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 EM9 OBH CBG SING N N 1 EM9 CBG CBF DOUB Y N 2 EM9 CBG CBI SING Y N 3 EM9 CBF CBE SING Y N 4 EM9 CBI CBJ DOUB Y N 5 EM9 CBD CBE SING N N 6 EM9 CBD CAK SING N N 7 EM9 CBE CBK DOUB Y N 8 EM9 CBJ CBK SING Y N 9 EM9 CBK CBL SING N N 10 EM9 C9 CAC SING N N 11 EM9 CAK CAJ SING N N 12 EM9 CAK CAL SING N N 13 EM9 CAJ CBL SING N N 14 EM9 CAJ CAD SING N N 15 EM9 CAE CAD SING N N 16 EM9 CAE CAF SING N N 17 EM9 CBL C49 SING N N 18 EM9 CAD CAC SING N N 19 EM9 CAF CAH SING N N 20 EM9 CAF CL SING N N 21 EM9 C49 CAB SING N N 22 EM9 CAC CAH SING N N 23 EM9 CAC CAB SING N N 24 EM9 CAH OAI SING N N 25 EM9 CAL H1 SING N N 26 EM9 CAL H2 SING N N 27 EM9 CAK H4 SING N N 28 EM9 CAJ H5 SING N N 29 EM9 CBD H6 SING N N 30 EM9 CBD H7 SING N N 31 EM9 CBF H8 SING N N 32 EM9 OBH H9 SING N N 33 EM9 CBI H10 SING N N 34 EM9 CBJ H11 SING N N 35 EM9 CBL H12 SING N N 36 EM9 C49 H13 SING N N 37 EM9 C49 H14 SING N N 38 EM9 CAB H15 SING N N 39 EM9 CAB H16 SING N N 40 EM9 CAD H17 SING N N 41 EM9 C9 H18 SING N N 42 EM9 C9 H19 SING N N 43 EM9 C9 H20 SING N N 44 EM9 CAH H21 SING N N 45 EM9 OAI H22 SING N N 46 EM9 CAF H23 SING N N 47 EM9 CAE H24 SING N N 48 EM9 CAE H25 SING N N 49 EM9 CAL C1 SING N N 50 EM9 C1 C2 SING N N 51 EM9 C2 C3 SING N N 52 EM9 C3 C4 SING N N 53 EM9 C4 C5 SING N N 54 EM9 C5 C6 SING N N 55 EM9 C6 C7 SING N N 56 EM9 C7 C8 SING N N 57 EM9 C8 C10 SING N N 58 EM9 C10 C11 SING N N 59 EM9 C11 N1 SING N N 60 EM9 C11 O1 DOUB N N 61 EM9 N1 C13 SING N N 62 EM9 C13 C14 SING N N 63 EM9 C14 C15 SING N N 64 EM9 C15 C16 SING N N 65 EM9 N1 C17 SING N N 66 EM9 C1 H3 SING N N 67 EM9 C1 H26 SING N N 68 EM9 C2 H27 SING N N 69 EM9 C2 H28 SING N N 70 EM9 C3 H29 SING N N 71 EM9 C3 H30 SING N N 72 EM9 C4 H31 SING N N 73 EM9 C4 H32 SING N N 74 EM9 C5 H33 SING N N 75 EM9 C5 H34 SING N N 76 EM9 C6 H35 SING N N 77 EM9 C6 H36 SING N N 78 EM9 C7 H37 SING N N 79 EM9 C7 H38 SING N N 80 EM9 C8 H39 SING N N 81 EM9 C8 H40 SING N N 82 EM9 C10 H41 SING N N 83 EM9 C10 H42 SING N N 84 EM9 C13 H43 SING N N 85 EM9 C13 H44 SING N N 86 EM9 C14 H45 SING N N 87 EM9 C14 H46 SING N N 88 EM9 C15 H47 SING N N 89 EM9 C15 H48 SING N N 90 EM9 C16 H49 SING N N 91 EM9 C16 H50 SING N N 92 EM9 C16 H51 SING N N 93 EM9 C17 H52 SING N N 94 EM9 C17 H53 SING N N 95 EM9 C17 H54 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 EM9 SMILES ACDLabs 12.01 "C(CCCCCCCCCC(N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C(O)C(Cl)CC34)C" EM9 InChI InChI 1.03 "InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1" EM9 InChIKey InChI 1.03 FQJIZXBCOKNLMR-FTAPQOLWSA-N EM9 SMILES_CANONICAL CACTVS 3.385 "CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@H]4[C@H]13" EM9 SMILES CACTVS 3.385 "CCCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)[CH](Cl)C[CH]4[CH]13" EM9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4C[C@H]([C@@H]([C@]4(CC3)C)O)Cl)O" EM9 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CC(C(C4(CC3)C)O)Cl)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 EM9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide" EM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-butyl-11-[(7~{R},8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-16-chloranyl-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-~{N}-methyl-undecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EM9 "Create component" 2018-06-21 RCSB EM9 "Initial release" 2018-09-12 RCSB #