data_J0A # _chem_comp.id J0A _chem_comp.name "(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _chem_comp.pdbx_modified_date 2019-03-22 _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 454.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0A _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 6E8X _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 J0A CAY C1 C 0 1 N N N -3.734 0.954 13.772 -3.148 3.540 -0.227 CAY J0A 1 J0A OAX O1 O 0 1 N N N -3.334 2.252 13.442 -3.899 2.409 0.218 OAX J0A 2 J0A CAB C2 C 0 1 Y N N -3.858 3.437 13.960 -3.253 1.213 0.251 CAB J0A 3 J0A CAA C3 C 0 1 Y N N -3.210 4.579 13.555 -1.943 1.144 -0.125 CAA J0A 4 J0A CAF C4 C 0 1 Y N N -3.778 5.782 14.019 -1.272 -0.087 -0.091 CAF J0A 5 J0A CAJ C5 C 0 1 Y N N -3.202 7.003 13.665 0.082 -0.196 -0.479 CAJ J0A 6 J0A CAN C6 C 0 1 N N N -1.940 7.005 12.761 0.840 0.975 -0.967 CAN J0A 7 J0A CAM C7 C 0 1 N N N -1.489 8.366 12.158 2.180 0.993 -0.834 CAM J0A 8 J0A CAL C8 C 0 1 N N S -2.303 9.667 12.442 2.794 -0.201 -0.193 CAL J0A 9 J0A CAR C9 C 0 1 N N N -3.285 10.114 11.349 2.477 -0.187 1.304 CAR J0A 10 J0A CAQ C10 C 0 1 N N S -1.494 10.833 12.856 4.284 -0.442 -0.384 CAQ J0A 11 J0A OAS O2 O 0 1 N N N -0.959 11.440 11.736 5.024 0.168 0.675 OAS J0A 12 J0A SAT S1 S 0 1 N N N 0.627 11.758 11.674 6.370 0.733 0.244 SAT J0A 13 J0A OAU O3 O 0 1 N N N 1.184 10.856 10.441 7.047 1.110 1.436 OAU J0A 14 J0A OAV O4 O 0 1 N N N 1.372 11.450 13.075 6.908 -0.185 -0.698 OAV J0A 15 J0A NAW N1 N 0 1 N N N 0.812 13.356 11.122 6.070 2.134 -0.586 NAW J0A 16 J0A CAP C11 C 0 1 N N N -2.459 11.751 13.661 4.453 -1.983 -0.343 CAP J0A 17 J0A CAO C12 C 0 1 N N N -3.498 10.735 14.437 3.021 -2.577 -0.227 CAO J0A 18 J0A CAK C13 C 0 1 N N S -3.014 9.477 13.687 2.145 -1.469 -0.816 CAK J0A 19 J0A CAI C14 C 0 1 Y N N -3.751 8.233 14.135 0.710 -1.444 -0.412 CAI J0A 20 J0A CAH C15 C 0 1 Y N N -4.933 8.173 15.015 0.019 -2.564 0.009 CAH J0A 21 J0A CAG C16 C 0 1 Y N N -5.477 6.844 15.332 -1.293 -2.482 0.377 CAG J0A 22 J0A CAE C17 C 0 1 Y N N -4.897 5.734 14.807 -1.963 -1.248 0.337 CAE J0A 23 J0A CAD C18 C 0 1 Y N N -5.506 4.583 15.215 -3.313 -1.145 0.718 CAD J0A 24 J0A CAC C19 C 0 1 Y N N -4.915 3.481 14.766 -3.938 0.066 0.678 CAC J0A 25 J0A OAZ O5 O 0 1 N N N -5.555 2.347 15.157 -5.242 0.163 1.052 OAZ J0A 26 J0A SBA S2 S 0 1 N N N -5.441 1.370 16.472 -6.229 -0.046 -0.087 SBA J0A 27 J0A OBB O6 O 0 1 N N N -6.966 1.508 16.960 -7.512 0.285 0.428 OBB J0A 28 J0A OBC O7 O 0 1 N N N -4.585 1.632 17.738 -5.664 0.585 -1.229 OBC J0A 29 J0A NBD N2 N 0 1 N N N -4.863 -0.142 16.179 -6.261 -1.668 -0.418 NBD J0A 30 J0A H1 H1 H 0 1 N N N -3.136 0.229 13.200 -2.798 3.367 -1.244 H1 J0A 31 J0A H2 H2 H 0 1 N N N -3.582 0.786 14.848 -3.781 4.427 -0.205 H2 J0A 32 J0A H3 H3 H 0 1 N N N -4.799 0.825 13.528 -2.292 3.689 0.431 H3 J0A 33 J0A H4 H4 H 0 1 N N N -2.331 4.556 12.928 -1.424 2.035 -0.449 H4 J0A 34 J0A H5 H5 H 0 1 N N N -1.395 6.095 12.558 0.325 1.806 -1.427 H5 J0A 35 J0A H6 H6 H 0 1 N N N -0.606 8.411 11.538 2.775 1.828 -1.172 H6 J0A 36 J0A H7 H7 H 0 1 N N N -3.793 11.036 11.667 1.397 -0.222 1.447 H7 J0A 37 J0A H8 H8 H 0 1 N N N -2.734 10.302 10.416 2.935 -1.054 1.781 H8 J0A 38 J0A H9 H9 H 0 1 N N N -4.031 9.323 11.181 2.873 0.725 1.750 H9 J0A 39 J0A H10 H10 H 0 1 N N N -0.695 10.497 13.533 4.609 -0.051 -1.348 H10 J0A 40 J0A H11 H11 H 0 1 N N N 0.491 13.991 11.824 6.720 2.854 -0.574 H11 J0A 41 J0A H12 H12 H 0 1 N N N 1.777 13.532 10.930 5.245 2.234 -1.086 H12 J0A 42 J0A H13 H13 H 0 1 N N N -1.897 12.354 14.389 4.930 -2.331 -1.259 H13 J0A 43 J0A H14 H14 H 0 1 N N N -3.010 12.417 12.981 5.049 -2.271 0.523 H14 J0A 44 J0A H15 H15 H 0 1 N N N -3.323 10.685 15.522 2.933 -3.491 -0.813 H15 J0A 45 J0A H16 H16 H 0 1 N N N -4.555 10.971 14.247 2.763 -2.763 0.816 H16 J0A 46 J0A H17 H17 H 0 1 N N N -2.122 9.312 14.310 2.232 -1.444 -1.902 H17 J0A 47 J0A H18 H18 H 0 1 N N N -5.382 9.071 15.412 0.523 -3.518 0.047 H18 J0A 48 J0A H19 H19 H 0 1 N N N -6.336 6.751 15.981 -1.817 -3.369 0.700 H19 J0A 49 J0A H20 H20 H 0 1 N N N -6.385 4.569 15.843 -3.852 -2.023 1.044 H20 J0A 50 J0A H21 H21 H 0 1 N N N -4.830 -0.659 17.035 -5.705 -2.278 0.092 H21 J0A 51 J0A H22 H22 H 0 1 N N N -5.464 -0.609 15.531 -6.836 -2.009 -1.121 H22 J0A 52 # # 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 J0A OAU SAT DOUB N N 1 J0A NAW SAT SING N N 2 J0A CAR CAL SING N N 3 J0A SAT OAS SING N N 4 J0A SAT OAV DOUB N N 5 J0A OAS CAQ SING N N 6 J0A CAM CAL SING N N 7 J0A CAM CAN DOUB N N 8 J0A CAL CAQ SING N N 9 J0A CAL CAK SING N N 10 J0A CAN CAJ SING N N 11 J0A CAQ CAP SING N N 12 J0A OAX CAY SING N N 13 J0A OAX CAB SING N N 14 J0A CAA CAB DOUB Y N 15 J0A CAA CAF SING Y N 16 J0A CAP CAO SING N N 17 J0A CAJ CAF DOUB Y N 18 J0A CAJ CAI SING Y N 19 J0A CAK CAI SING N N 20 J0A CAK CAO SING N N 21 J0A CAB CAC SING Y N 22 J0A CAF CAE SING Y N 23 J0A CAI CAH DOUB Y N 24 J0A CAC OAZ SING N N 25 J0A CAC CAD DOUB Y N 26 J0A CAE CAD SING Y N 27 J0A CAE CAG DOUB Y N 28 J0A CAH CAG SING Y N 29 J0A OAZ SBA SING N N 30 J0A NBD SBA SING N N 31 J0A SBA OBB DOUB N N 32 J0A SBA OBC DOUB N N 33 J0A CAY H1 SING N N 34 J0A CAY H2 SING N N 35 J0A CAY H3 SING N N 36 J0A CAA H4 SING N N 37 J0A CAN H5 SING N N 38 J0A CAM H6 SING N N 39 J0A CAR H7 SING N N 40 J0A CAR H8 SING N N 41 J0A CAR H9 SING N N 42 J0A CAQ H10 SING N N 43 J0A NAW H11 SING N N 44 J0A NAW H12 SING N N 45 J0A CAP H13 SING N N 46 J0A CAP H14 SING N N 47 J0A CAO H15 SING N N 48 J0A CAO H16 SING N N 49 J0A CAK H17 SING N N 50 J0A CAH H18 SING N N 51 J0A CAG H19 SING N N 52 J0A CAD H20 SING N N 53 J0A NBD H21 SING N N 54 J0A NBD H22 SING N N 55 # # 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 J0A SMILES ACDLabs 12.01 "COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)(=O)N)C)cc4)OS(=O)(=O)N" J0A InChI InChI 1.03 "InChI=1S/C19H22N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h3-4,7-10,15,18H,5-6H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t15-,18-,19-/m0/s1" J0A InChIKey InChI 1.03 MQPSRRDAYXSQTH-SNRMKQJTSA-N J0A SMILES_CANONICAL CACTVS 3.385 "COc1cc2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@@]4(C)C=Cc23)cc1O[S](N)(=O)=O" J0A SMILES CACTVS 3.385 "COc1cc2c(ccc3[CH]4CC[CH](O[S](N)(=O)=O)[C]4(C)C=Cc23)cc1O[S](N)(=O)=O" J0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H]1CC[C@@H]2OS(=O)(=O)N" J0A SMILES "OpenEye OEToolkits" 2.0.6 "CC12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)C1CCC2OS(=O)(=O)N" # # 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 J0A "SYSTEMATIC NAME" ACDLabs 12.01 "(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate" J0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(13~{S},14~{S},17~{S})-2-methoxy-13-methyl-3-sulfamoyloxy-14,15,16,17-tetrahydrocyclopenta[a]phenanthren-17-yl] sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J0A "Create component" 2018-08-01 RCSB J0A "Initial release" 2019-03-27 RCSB ##