data_4OH # _chem_comp.id 4OH _chem_comp.name "(14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene-3,15,16,17-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 304.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OH _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 3L03 _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 4OH CAA CAA C 0 1 N N R -32.677 -4.812 20.257 -0.125 -0.533 -0.121 CAA 4OH 1 4OH CAB CAB C 0 1 N N S -33.578 -5.378 19.159 -1.563 -0.375 0.331 CAB 4OH 2 4OH CAC CAC C 0 1 N N S -33.446 -4.998 21.566 0.708 0.475 0.680 CAC 4OH 3 4OH CAD CAD C 0 1 N N N -31.373 -5.617 20.341 0.414 -1.932 0.178 CAD 4OH 4 4OH CAE CAE C 0 1 N N S -34.851 -4.580 19.030 -2.005 1.051 -0.101 CAE 4OH 5 4OH CAF CAF C 0 1 N N R -33.089 -5.407 17.698 -2.592 -1.266 -0.374 CAF 4OH 6 4OH CAG CAG C 0 1 Y N N -32.607 -4.735 22.768 2.168 0.295 0.380 CAG 4OH 7 4OH CAH CAH C 0 1 N N N -34.712 -4.140 21.534 0.248 1.903 0.429 CAH 4OH 8 4OH CAI CAI C 0 1 N N N -30.466 -5.088 21.447 1.790 -2.062 -0.473 CAI 4OH 9 4OH CAJ CAJ C 0 1 N N R -35.503 -5.309 17.862 -3.520 1.012 0.059 CAJ 4OH 10 4OH CAK CAK C 0 1 N N N -35.622 -4.557 20.364 -1.253 2.053 0.748 CAK 4OH 11 4OH CAL CAL C 0 1 N N N -34.520 -3.158 18.597 -1.663 1.268 -1.577 CAL 4OH 12 4OH CAM CAM C 0 1 N N R -34.369 -5.400 16.848 -3.920 -0.486 -0.177 CAM 4OH 13 4OH OAN OAN O 0 1 N N N -32.415 -6.631 17.441 -2.658 -2.551 0.249 OAN 4OH 14 4OH CAO CAO C 0 1 Y N N -31.217 -4.796 22.726 2.664 -0.880 -0.145 CAO 4OH 15 4OH CAP CAP C 0 1 Y N N -33.210 -4.460 23.997 3.029 1.350 0.648 CAP 4OH 16 4OH OAQ OAQ O 0 1 N N N -36.578 -4.582 17.252 -4.143 1.860 -0.908 OAQ 4OH 17 4OH OAR OAR O 0 1 N N N -34.458 -6.628 16.105 -4.615 -0.982 0.969 OAR 4OH 18 4OH CAS CAS C 0 1 Y N N -30.416 -4.574 23.848 4.026 -0.999 -0.391 CAS 4OH 19 4OH CAT CAT C 0 1 Y N N -32.413 -4.230 25.124 4.380 1.235 0.401 CAT 4OH 20 4OH CAU CAU C 0 1 Y N N -31.021 -4.301 25.064 4.885 0.052 -0.120 CAU 4OH 21 4OH OAV OAV O 0 1 N N N -30.225 -4.097 26.145 6.216 -0.074 -0.363 OAV 4OH 22 4OH HAA HAA H 0 1 N N N -32.426 -3.760 20.058 -0.033 -0.323 -1.187 HAA 4OH 23 4OH HAB HAB H 0 1 N N N -33.651 -6.411 19.529 -1.637 -0.489 1.412 HAB 4OH 24 4OH HAC HAC H 0 1 N N N -33.739 -6.055 21.652 0.556 0.267 1.740 HAC 4OH 25 4OH HAD HAD H 0 1 N N N -31.617 -6.668 20.553 0.502 -2.069 1.256 HAD 4OH 26 4OH HADA HADA H 0 0 N N N -30.844 -5.539 19.380 -0.261 -2.682 -0.234 HADA 4OH 27 4OH HAF HAF H 0 1 N N N -32.412 -4.567 17.484 -2.355 -1.365 -1.433 HAF 4OH 28 4OH HAH HAH H 0 1 N N N -35.259 -4.271 22.479 0.819 2.581 1.063 HAH 4OH 29 4OH HAHA HAHA H 0 0 N N N -34.428 -3.085 21.410 0.420 2.158 -0.616 HAHA 4OH 30 4OH HAI HAI H 0 1 N N N -29.699 -5.847 21.660 2.271 -2.972 -0.114 HAI 4OH 31 4OH HAIA HAIA H 0 0 N N N -29.999 -4.155 21.097 1.668 -2.127 -1.554 HAIA 4OH 32 4OH HAJ HAJ H 0 1 N N N -35.938 -6.263 18.196 -3.801 1.319 1.067 HAJ 4OH 33 4OH HAK HAK H 0 1 N N N -36.449 -3.836 20.283 -1.582 3.064 0.505 HAK 4OH 34 4OH HAKA HAKA H 0 0 N N N -36.016 -5.564 20.563 -1.429 1.850 1.804 HAKA 4OH 35 4OH HAL HAL H 0 1 N N N -35.449 -2.577 18.503 -2.129 0.486 -2.177 HAL 4OH 36 4OH HALA HALA H 0 0 N N N -33.868 -2.688 19.349 -2.036 2.241 -1.896 HALA 4OH 37 4OH HALB HALB H 0 0 N N N -34.003 -3.181 17.626 -0.582 1.232 -1.709 HALB 4OH 38 4OH HAM HAM H 0 1 N N N -34.397 -4.574 16.122 -4.545 -0.582 -1.065 HAM 4OH 39 4OH HOAN HOAN H 0 0 N N N -32.115 -6.645 16.540 -3.295 -3.153 -0.160 HOAN 4OH 40 4OH HAP HAP H 0 1 N N N -34.286 -4.425 24.077 2.636 2.271 1.054 HAP 4OH 41 4OH HOAQ HOAQ H 0 0 N N N -36.938 -5.091 16.535 -5.108 1.876 -0.854 HOAQ 4OH 42 4OH HOAR HOAR H 0 0 N N N -35.249 -6.624 15.579 -4.866 -1.914 0.904 HOAR 4OH 43 4OH HAS HAS H 0 1 N N N -29.340 -4.615 23.769 4.418 -1.919 -0.798 HAS 4OH 44 4OH HAT HAT H 0 1 N N N -32.888 -3.991 26.064 5.043 2.061 0.612 HAT 4OH 45 4OH HOAV HOAV H 0 0 N N N -30.764 -3.921 26.907 6.481 0.199 -1.252 HOAV 4OH 46 # # 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 4OH CAB CAA SING N N 1 4OH CAA CAD SING N N 2 4OH CAA CAC SING N N 3 4OH CAA HAA SING N N 4 4OH CAF CAB SING N N 5 4OH CAE CAB SING N N 6 4OH CAB HAB SING N N 7 4OH CAH CAC SING N N 8 4OH CAC CAG SING N N 9 4OH CAC HAC SING N N 10 4OH CAD CAI SING N N 11 4OH CAD HAD SING N N 12 4OH CAD HADA SING N N 13 4OH CAJ CAE SING N N 14 4OH CAL CAE SING N N 15 4OH CAE CAK SING N N 16 4OH CAM CAF SING N N 17 4OH OAN CAF SING N N 18 4OH CAF HAF SING N N 19 4OH CAO CAG DOUB Y N 20 4OH CAG CAP SING Y N 21 4OH CAK CAH SING N N 22 4OH CAH HAH SING N N 23 4OH CAH HAHA SING N N 24 4OH CAI CAO SING N N 25 4OH CAI HAI SING N N 26 4OH CAI HAIA SING N N 27 4OH CAM CAJ SING N N 28 4OH OAQ CAJ SING N N 29 4OH CAJ HAJ SING N N 30 4OH CAK HAK SING N N 31 4OH CAK HAKA SING N N 32 4OH CAL HAL SING N N 33 4OH CAL HALA SING N N 34 4OH CAL HALB SING N N 35 4OH OAR CAM SING N N 36 4OH CAM HAM SING N N 37 4OH OAN HOAN SING N N 38 4OH CAO CAS SING Y N 39 4OH CAP CAT DOUB Y N 40 4OH CAP HAP SING N N 41 4OH OAQ HOAQ SING N N 42 4OH OAR HOAR SING N N 43 4OH CAS CAU DOUB Y N 44 4OH CAS HAS SING N N 45 4OH CAU CAT SING Y N 46 4OH CAT HAT SING N N 47 4OH CAU OAV SING N N 48 4OH OAV HOAV SING N N 49 # # 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 4OH SMILES_CANONICAL CACTVS 3.352 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O" 4OH SMILES CACTVS 3.352 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1[CH](O)[CH](O)[CH]2O" 4OH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1[C@H]([C@H]([C@@H]2O)O)O)O" 4OH SMILES "OpenEye OEToolkits" 1.7.0 "CC12CCC3c4ccc(cc4CCC3C1C(C(C2O)O)O)O" 4OH InChI InChI 1.03 "InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1" 4OH InChIKey InChI 1.03 AJIPIJNNOJSSQC-NYLIRDPKSA-N # _pdbx_chem_comp_identifier.comp_id 4OH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4OH "Create component" 2010-01-05 RCSB 4OH "Modify aromatic_flag" 2011-06-04 RCSB 4OH "Modify descriptor" 2011-06-04 RCSB 4OH "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4OH _pdbx_chem_comp_synonyms.name "Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##