data_HZJ # _chem_comp.id HZJ _chem_comp.name "(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-31 _chem_comp.pdbx_modified_date 2019-03-29 _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 426.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZJ _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 6E8P _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 HZJ C13 C1 C 0 1 Y N N -3.978 7.969 13.790 -0.415 0.931 0.434 C13 HZJ 1 HZJ C15 C2 C 0 1 Y N N -5.428 7.728 13.991 0.313 2.089 0.755 C15 HZJ 2 HZJ C17 C3 C 0 1 N N S -1.981 9.466 12.862 -2.630 -0.266 0.160 C17 HZJ 3 HZJ C20 C4 C 0 1 N N N -3.868 10.324 14.303 -2.243 1.811 -1.025 C20 HZJ 4 HZJ C21 C5 C 0 1 N N N -3.032 11.516 13.708 -3.706 1.408 -1.309 C21 HZJ 5 HZJ C22 C6 C 0 1 N N S -1.678 10.882 13.270 -3.952 0.087 -0.559 C22 HZJ 6 HZJ C01 C7 C 0 1 Y N N -2.994 3.313 14.700 3.678 -1.551 0.372 C01 HZJ 7 HZJ C02 C8 C 0 1 Y N N -4.349 3.067 14.928 4.395 -0.395 0.691 C02 HZJ 8 HZJ C03 C9 C 0 1 Y N N -5.319 4.054 14.812 3.756 0.799 0.869 C03 HZJ 9 HZJ C04 C10 C 0 1 Y N N -4.897 5.314 14.476 2.361 0.865 0.728 C04 HZJ 10 HZJ C05 C11 C 0 1 Y N N -3.525 5.557 14.259 1.635 -0.307 0.405 C05 HZJ 11 HZJ C06 C12 C 0 1 Y N N -2.565 4.589 14.357 2.325 -1.520 0.230 C06 HZJ 12 HZJ C12 C13 C 0 1 Y N N -5.866 6.406 14.351 1.661 2.071 0.901 C12 HZJ 13 HZJ C14 C14 C 0 1 Y N N -3.059 6.901 13.885 0.233 -0.248 0.263 C14 HZJ 14 HZJ C16 C15 C 0 1 N N R -3.417 9.298 13.294 -1.901 1.079 0.291 C16 HZJ 15 HZJ C18 C16 C 0 1 N N N -1.044 8.443 13.529 -1.828 -1.196 -0.747 C18 HZJ 16 HZJ C19 C17 C 0 1 N N N -1.591 7.038 13.658 -0.495 -1.521 -0.079 C19 HZJ 17 HZJ C23 C18 C 0 1 N N N -1.948 9.227 11.368 -2.890 -0.896 1.529 C23 HZJ 18 HZJ N11 N1 N 0 1 N N N -5.312 -0.446 16.668 6.443 1.419 -0.766 N11 HZJ 19 HZJ N28 N2 N 0 1 N N N 1.181 11.622 13.666 -6.350 -1.874 -0.040 N28 HZJ 20 HZJ O07 O1 O 0 1 N N N -4.681 1.751 15.221 5.746 -0.460 0.827 O07 HZJ 21 HZJ O09 O2 O 0 1 N N N -4.653 1.850 17.721 5.768 -0.839 -1.500 O09 HZJ 22 HZJ O10 O3 O 0 1 N N N -6.819 1.748 16.656 7.872 -0.509 -0.190 O10 HZJ 23 HZJ O24 O4 O 0 1 N N N -1.143 11.517 12.149 -5.000 0.256 0.398 O24 HZJ 24 HZJ O26 O5 O 0 1 N N N -0.447 13.751 13.322 -6.451 0.144 -1.457 O26 HZJ 25 HZJ O27 O6 O 0 1 N N N 0.811 13.045 11.367 -7.304 0.202 0.892 O27 HZJ 26 HZJ S08 S1 S 0 1 N N N -5.412 1.238 16.578 6.510 -0.208 -0.465 S08 HZJ 27 HZJ S25 S2 S 0 1 N N N 0.118 12.507 12.618 -6.363 -0.219 -0.085 S25 HZJ 28 HZJ H1 H1 H 0 1 N N N -6.141 8.530 13.869 -0.216 3.021 0.889 H1 HZJ 29 HZJ H2 H2 H 0 1 N N N -4.952 10.506 14.269 -1.591 1.473 -1.830 H2 HZJ 30 HZJ H3 H3 H 0 1 N N N -3.572 10.068 15.331 -2.160 2.890 -0.895 H3 HZJ 31 HZJ H4 H4 H 0 1 N N N -2.867 12.291 14.471 -4.383 2.179 -0.941 H4 HZJ 32 HZJ H5 H5 H 0 1 N N N -3.550 11.957 12.843 -3.852 1.263 -2.380 H5 HZJ 33 HZJ H6 H6 H 0 1 N N N -0.978 10.891 14.118 -4.215 -0.700 -1.266 H6 HZJ 34 HZJ H7 H7 H 0 1 N N N -2.278 2.510 14.790 4.205 -2.484 0.236 H7 HZJ 35 HZJ H8 H8 H 0 1 N N N -6.364 3.837 14.980 4.320 1.687 1.115 H8 HZJ 36 HZJ H9 H9 H 0 1 N N N -1.523 4.806 14.176 1.784 -2.421 -0.017 H9 HZJ 37 HZJ H10 H10 H 0 1 N N N -6.914 6.217 14.530 2.193 2.977 1.149 H10 HZJ 38 HZJ H11 H11 H 0 1 N N N -4.004 9.522 12.391 -2.299 1.634 1.140 H11 HZJ 39 HZJ H12 H12 H 0 1 N N N -0.120 8.393 12.934 -2.388 -2.117 -0.911 H12 HZJ 40 HZJ H13 H13 H 0 1 N N N -0.809 8.808 14.540 -1.643 -0.704 -1.702 H13 HZJ 41 HZJ H14 H14 H 0 1 N N N -1.347 6.500 12.730 0.113 -2.118 -0.758 H14 HZJ 42 HZJ H15 H15 H 0 1 N N N -1.078 6.559 14.505 -0.677 -2.087 0.834 H15 HZJ 43 HZJ H16 H16 H 0 1 N N N -2.179 8.172 11.160 -3.448 -1.824 1.402 H16 HZJ 44 HZJ H17 H17 H 0 1 N N N -2.694 9.870 10.877 -1.939 -1.108 2.018 H17 HZJ 45 HZJ H18 H18 H 0 1 N N N -0.947 9.466 10.981 -3.468 -0.205 2.143 H18 HZJ 46 HZJ H19 H19 H 0 1 N N N -5.762 -0.763 17.503 5.970 2.006 -0.155 H19 HZJ 47 HZJ H20 H20 H 0 1 N N N -5.764 -0.850 15.872 6.875 1.785 -1.553 H20 HZJ 48 HZJ H21 H21 H 0 1 N N N 0.671 11.298 14.463 -5.556 -2.345 0.260 H21 HZJ 49 HZJ H22 H22 H 0 1 N N N 1.560 10.840 13.172 -7.135 -2.373 -0.313 H22 HZJ 50 # # 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 HZJ O27 S25 DOUB N N 1 HZJ C23 C17 SING N N 2 HZJ O24 S25 SING N N 3 HZJ O24 C22 SING N N 4 HZJ S25 O26 DOUB N N 5 HZJ S25 N28 SING N N 6 HZJ C17 C22 SING N N 7 HZJ C17 C16 SING N N 8 HZJ C17 C18 SING N N 9 HZJ C22 C21 SING N N 10 HZJ C16 C13 SING N N 11 HZJ C16 C20 SING N N 12 HZJ C18 C19 SING N N 13 HZJ C19 C14 SING N N 14 HZJ C21 C20 SING N N 15 HZJ C13 C14 DOUB Y N 16 HZJ C13 C15 SING Y N 17 HZJ C14 C05 SING Y N 18 HZJ C15 C12 DOUB Y N 19 HZJ C05 C06 DOUB Y N 20 HZJ C05 C04 SING Y N 21 HZJ C12 C04 SING Y N 22 HZJ C06 C01 SING Y N 23 HZJ C04 C03 DOUB Y N 24 HZJ C01 C02 DOUB Y N 25 HZJ C03 C02 SING Y N 26 HZJ C02 O07 SING N N 27 HZJ O07 S08 SING N N 28 HZJ S08 O10 DOUB N N 29 HZJ S08 N11 SING N N 30 HZJ S08 O09 DOUB N N 31 HZJ C15 H1 SING N N 32 HZJ C20 H2 SING N N 33 HZJ C20 H3 SING N N 34 HZJ C21 H4 SING N N 35 HZJ C21 H5 SING N N 36 HZJ C22 H6 SING N N 37 HZJ C01 H7 SING N N 38 HZJ C03 H8 SING N N 39 HZJ C06 H9 SING N N 40 HZJ C12 H10 SING N N 41 HZJ C16 H11 SING N N 42 HZJ C18 H12 SING N N 43 HZJ C18 H13 SING N N 44 HZJ C19 H14 SING N N 45 HZJ C19 H15 SING N N 46 HZJ C23 H16 SING N N 47 HZJ C23 H17 SING N N 48 HZJ C23 H18 SING N N 49 HZJ N11 H19 SING N N 50 HZJ N11 H20 SING N N 51 HZJ N28 H21 SING N N 52 HZJ N28 H22 SING N N 53 # # 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 HZJ SMILES ACDLabs 12.01 "c23c(c1c(cc(cc1)OS(N)(=O)=O)cc2)CCC4(C(CCC34)OS(N)(=O)=O)C" HZJ InChI InChI 1.03 "InChI=1S/C18H22N2O6S2/c1-18-9-8-14-13-5-3-12(25-27(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(20,23)24/h2-5,10,16-17H,6-9H2,1H3,(H2,19,21,22)(H2,20,23,24)/t16-,17+,18+/m1/s1" HZJ InChIKey InChI 1.03 MTGRQPRNVVWIFJ-SQNIBIBYSA-N HZJ SMILES_CANONICAL CACTVS 3.385 "C[C@]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[C@H]1CC[C@@H]2O[S](N)(=O)=O" HZJ SMILES CACTVS 3.385 "C[C]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[CH]1CC[CH]2O[S](N)(=O)=O" HZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12CCc3c4ccc(cc4ccc3[C@H]1CC[C@@H]2OS(=O)(=O)N)OS(=O)(=O)N" HZJ SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCc3c4ccc(cc4ccc3C1CCC2OS(=O)(=O)N)OS(=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 HZJ "SYSTEMATIC NAME" ACDLabs 12.01 "(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate" HZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(13~{S},14~{R},17~{S})-13-methyl-3-sulfamoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[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 HZJ "Create component" 2018-07-31 RCSB HZJ "Modify formula" 2018-08-20 RCSB HZJ "Initial release" 2019-04-03 RCSB ##