data_VZ4 # _chem_comp.id VZ4 _chem_comp.name "(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-08 _chem_comp.pdbx_modified_date 2011-07-01 _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 377.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VZ4 _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 3OKU _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 VZ4 CAA CAA C 0 1 N N N -6.719 4.183 16.413 3.486 -2.842 -0.899 CAA VZ4 1 VZ4 CAB CAB C 0 1 N N N -0.281 8.997 15.115 -4.117 -0.389 1.661 CAB VZ4 2 VZ4 NAC NAC N 0 1 N N N -5.216 -0.737 16.160 4.644 2.115 -0.256 NAC VZ4 3 VZ4 OAD OAD O 0 1 N N N -0.477 11.305 12.972 -6.583 -1.282 -0.278 OAD VZ4 4 VZ4 OAE OAE O 0 1 N N N -4.564 1.485 17.228 4.277 -0.072 -1.337 OAE VZ4 5 VZ4 OAF OAF O 0 1 N N N -6.801 1.273 16.233 6.158 0.241 0.278 OAF VZ4 6 VZ4 CAG CAG C 0 1 Y N N -3.025 2.816 14.223 1.840 1.074 0.596 CAG VZ4 7 VZ4 CAH CAH C 0 1 Y N N -4.539 5.104 14.248 0.695 -1.370 0.041 CAH VZ4 8 VZ4 CAI CAI C 0 1 N N N -6.577 3.937 14.907 2.852 -2.566 0.466 CAI VZ4 9 VZ4 CAJ CAJ C 0 1 N N N 1.035 9.496 12.229 -6.070 1.114 -0.285 CAJ VZ4 10 VZ4 CAK CAK C 0 1 N N N -0.939 3.997 13.562 -0.278 2.299 0.211 CAK VZ4 11 VZ4 CAL CAL C 0 1 N N N 1.044 8.053 12.769 -4.702 1.837 -0.144 CAL VZ4 12 VZ4 CAM CAM C 0 1 N N N -0.534 5.243 12.765 -1.599 2.128 -0.538 CAM VZ4 13 VZ4 CAN CAN C 0 1 N N N -3.003 7.791 14.394 -2.137 -1.631 0.081 CAN VZ4 14 VZ4 CAO CAO C 0 1 N N N -2.412 9.102 13.808 -3.611 -1.733 -0.356 CAO VZ4 15 VZ4 OAP OAP O 0 1 N N N -4.842 1.381 14.833 3.924 0.000 0.993 OAP VZ4 16 VZ4 CAQ CAQ C 0 1 N N N -0.171 10.114 12.959 -5.790 -0.380 -0.157 CAQ VZ4 17 VZ4 CAR CAR C 0 1 Y N N -5.114 3.867 14.569 2.028 -1.306 0.391 CAR VZ4 18 VZ4 CAS CAS C 0 1 Y N N -2.428 4.046 13.909 0.497 1.008 0.253 CAS VZ4 19 VZ4 CAT CAT C 0 1 Y N N -4.365 2.680 14.564 2.608 -0.076 0.663 CAT VZ4 20 VZ4 CAU CAU C 0 1 Y N N -3.180 5.220 13.942 -0.073 -0.216 -0.032 CAU VZ4 21 VZ4 CAV CAV C 0 1 N N S -2.533 6.563 13.565 -1.512 -0.345 -0.440 CAV VZ4 22 VZ4 CAW CAW C 0 1 N N R -0.982 6.494 13.524 -2.304 0.888 0.013 CAW VZ4 23 VZ4 CAX CAX C 0 1 N N S -0.472 7.792 12.868 -3.705 0.743 -0.547 CAX VZ4 24 VZ4 CAY CAY C 0 1 N N S -0.885 8.994 13.716 -4.327 -0.499 0.150 CAY VZ4 25 VZ4 SAZ SAZ S 0 1 N N N -5.360 0.886 16.151 4.821 0.473 -0.143 SAZ VZ4 26 VZ4 HAA HAA H 0 1 N N N -7.785 4.237 16.677 4.082 -3.753 -0.845 HAA VZ4 27 VZ4 HAAA HAAA H 0 0 N N N -6.246 3.358 16.965 2.701 -2.966 -1.645 HAAA VZ4 28 VZ4 HAAB HAAB H 0 0 N N N -6.227 5.131 16.677 4.125 -2.005 -1.179 HAAB VZ4 29 VZ4 HAB HAB H 0 1 N N N 0.814 8.919 15.042 -4.640 -1.203 2.162 HAB VZ4 30 VZ4 HABA HABA H 0 0 N N N -0.672 8.141 15.685 -3.052 -0.449 1.885 HABA VZ4 31 VZ4 HABB HABB H 0 0 N N N -0.549 9.933 15.628 -4.508 0.566 2.014 HABB VZ4 32 VZ4 HAH HAH H 0 1 N N N -5.160 5.988 14.237 0.243 -2.328 -0.169 HAH VZ4 33 VZ4 HAN HAN H 0 1 N N N -4.101 7.846 14.365 -2.083 -1.641 1.169 HAN VZ4 34 VZ4 HANA HANA H 0 0 N N N -2.663 7.675 15.434 -1.585 -2.484 -0.314 HANA VZ4 35 VZ4 HAO HAO H 0 1 N N N -2.678 9.945 14.463 -3.672 -1.775 -1.444 HAO VZ4 36 VZ4 HAOA HAOA H 0 0 N N N -2.826 9.270 12.803 -4.063 -2.626 0.074 HAOA VZ4 37 VZ4 HAV HAV H 0 1 N N N -2.907 6.736 12.545 -1.550 -0.371 -1.529 HAV VZ4 38 VZ4 HNAC HNAC H 0 0 N N N -5.765 -1.125 15.420 4.053 2.583 0.355 HNAC VZ4 39 VZ4 HNAA HNAA H 0 0 N N N -4.257 -0.987 16.029 5.132 2.610 -0.932 HNAA VZ4 40 VZ4 HAG HAG H 0 1 N N N -2.411 1.928 14.198 2.291 2.032 0.809 HAG VZ4 41 VZ4 HAI HAI H 0 1 N N N -7.067 2.990 14.637 2.212 -3.403 0.746 HAI VZ4 42 VZ4 HAIA HAIA H 0 0 N N N -7.049 4.760 14.350 3.637 -2.442 1.213 HAIA VZ4 43 VZ4 HAJ HAJ H 0 1 N N N 1.971 10.027 12.460 -6.746 1.437 0.506 HAJ VZ4 44 VZ4 HAJA HAJA H 0 0 N N N 0.912 9.525 11.136 -6.506 1.330 -1.261 HAJA VZ4 45 VZ4 HAK HAK H 0 1 N N N -0.739 3.101 12.957 0.321 3.058 -0.292 HAK VZ4 46 VZ4 HAKA HAKA H 0 0 N N N -0.353 3.957 14.492 -0.485 2.624 1.230 HAKA VZ4 47 VZ4 HAL HAL H 0 1 N N N 1.553 7.350 12.094 -4.641 2.686 -0.824 HAL VZ4 48 VZ4 HALA HALA H 0 0 N N N 1.554 7.966 13.739 -4.536 2.151 0.887 HALA VZ4 49 VZ4 HAM HAM H 0 1 N N N 0.559 5.260 12.639 -2.226 3.006 -0.383 HAM VZ4 50 VZ4 HAMA HAMA H 0 0 N N N -1.015 5.220 11.776 -1.405 1.998 -1.603 HAMA VZ4 51 VZ4 HAW HAW H 0 1 N N N -0.558 6.416 14.536 -2.328 0.931 1.102 HAW VZ4 52 VZ4 HAX HAX H 0 1 N N N -0.893 7.667 11.859 -3.678 0.623 -1.630 HAX VZ4 53 # 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 VZ4 CAI CAA SING N N 1 VZ4 CAA HAA SING N N 2 VZ4 CAA HAAA SING N N 3 VZ4 CAA HAAB SING N N 4 VZ4 CAY CAB SING N N 5 VZ4 CAB HAB SING N N 6 VZ4 CAB HABB SING N N 7 VZ4 CAB HABA SING N N 8 VZ4 SAZ NAC SING N N 9 VZ4 NAC HNAC SING N N 10 VZ4 NAC HNAA SING N N 11 VZ4 CAQ OAD DOUB N N 12 VZ4 SAZ OAE DOUB N N 13 VZ4 SAZ OAF DOUB N N 14 VZ4 CAS CAG DOUB Y N 15 VZ4 CAG CAT SING Y N 16 VZ4 CAG HAG SING N N 17 VZ4 CAU CAH DOUB Y N 18 VZ4 HAH CAH SING N N 19 VZ4 CAH CAR SING Y N 20 VZ4 CAR CAI SING N N 21 VZ4 CAI HAI SING N N 22 VZ4 CAI HAIA SING N N 23 VZ4 CAJ CAL SING N N 24 VZ4 CAJ CAQ SING N N 25 VZ4 CAJ HAJ SING N N 26 VZ4 CAJ HAJA SING N N 27 VZ4 CAM CAK SING N N 28 VZ4 CAK CAS SING N N 29 VZ4 CAK HAK SING N N 30 VZ4 CAK HAKA SING N N 31 VZ4 CAL CAX SING N N 32 VZ4 CAL HAL SING N N 33 VZ4 CAL HALA SING N N 34 VZ4 CAM CAW SING N N 35 VZ4 CAM HAM SING N N 36 VZ4 CAM HAMA SING N N 37 VZ4 CAV CAN SING N N 38 VZ4 CAO CAN SING N N 39 VZ4 CAN HAN SING N N 40 VZ4 CAN HANA SING N N 41 VZ4 HAOA CAO SING N N 42 VZ4 CAY CAO SING N N 43 VZ4 CAO HAO SING N N 44 VZ4 CAT OAP SING N N 45 VZ4 OAP SAZ SING N N 46 VZ4 CAQ CAY SING N N 47 VZ4 CAT CAR DOUB Y N 48 VZ4 CAS CAU SING Y N 49 VZ4 CAV CAU SING N N 50 VZ4 HAV CAV SING N N 51 VZ4 CAW CAV SING N N 52 VZ4 CAX CAW SING N N 53 VZ4 CAW HAW SING N N 54 VZ4 CAX CAY SING N N 55 VZ4 CAX HAX SING N N 56 # 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 VZ4 SMILES ACDLabs 12.01 "O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CCC4C2CC3)C)N" VZ4 SMILES_CANONICAL CACTVS 3.370 "CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)(=O)=O" VZ4 SMILES CACTVS 3.370 "CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CCc2cc1O[S](N)(=O)=O" VZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C" VZ4 SMILES "OpenEye OEToolkits" 1.7.0 "CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4=O)C" VZ4 InChI InChI 1.03 "InChI=1S/C20H27NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,20-/m0/s1" VZ4 InChIKey InChI 1.03 GTMOGHHWTKSVCD-MQJTVSLUSA-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 VZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate" VZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-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 VZ4 "Create component" 2010-09-08 RCSB VZ4 "Modify aromatic_flag" 2011-06-04 RCSB VZ4 "Modify descriptor" 2011-06-04 RCSB #