data_DRQ # _chem_comp.id DRQ _chem_comp.name "(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-24 _chem_comp.pdbx_modified_date 2012-01-05 _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 326.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRQ _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 ? _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 DRQ CAX CAX C 0 1 N N N -21.762 5.885 -11.860 -4.528 2.757 -1.947 CAX DRQ 1 DRQ CAW CAW C 0 1 N N N -20.694 5.468 -10.842 -3.603 2.336 -0.803 CAW DRQ 2 DRQ CAV CAV C 0 1 N N N -20.218 4.178 -11.060 -4.425 2.036 0.424 CAV DRQ 3 DRQ CAU CAU C 0 1 N N N -20.231 3.248 -10.032 -4.285 0.874 1.048 CAU DRQ 4 DRQ CAC CAC C 0 1 Y N N -20.723 3.563 -8.767 -3.219 -0.062 0.636 CAC DRQ 5 DRQ CAD CAD C 0 1 Y N N -22.100 3.682 -8.521 -1.950 0.414 0.320 CAD DRQ 6 DRQ CAT CAT C 0 1 Y N N -22.547 3.979 -7.242 -0.947 -0.461 -0.065 CAT DRQ 7 DRQ CAS CAS C 0 1 N N S -24.060 4.148 -6.942 0.398 0.112 -0.407 CAS DRQ 8 DRQ CAR CAR C 0 1 N N N -24.969 3.139 -7.688 0.737 1.318 0.457 CAR DRQ 9 DRQ CAQ CAQ C 0 1 N N N -26.473 3.341 -7.346 2.122 1.881 0.086 CAQ DRQ 10 DRQ CAO CAO C 0 1 N N S -26.690 3.398 -5.811 3.130 0.762 0.243 CAO DRQ 11 DRQ CAP CAP C 0 1 N N N -26.500 2.012 -5.164 3.054 0.198 1.664 CAP DRQ 12 DRQ CAM CAM C 0 1 N N S -28.001 4.060 -5.361 4.579 1.087 -0.101 CAM DRQ 13 DRQ OAN OAN O 0 1 N N N -29.162 3.240 -5.566 5.287 1.494 1.072 OAN DRQ 14 DRQ CAL CAL C 0 1 N N N -27.725 4.233 -3.855 5.173 -0.231 -0.657 CAL DRQ 15 DRQ CAK CAK C 0 1 N N N -26.209 4.491 -3.748 4.007 -1.256 -0.694 CAK DRQ 16 DRQ CAJ CAJ C 0 1 N N S -25.758 4.441 -5.211 2.775 -0.354 -0.779 CAJ DRQ 17 DRQ CAI CAI C 0 1 N N S -24.315 4.062 -5.439 1.477 -0.974 -0.303 CAI DRQ 18 DRQ CAH CAH C 0 1 N N N -23.395 4.974 -4.637 1.050 -2.146 -1.186 CAH DRQ 19 DRQ CAG CAG C 0 1 N N N -21.964 4.482 -4.764 -0.152 -2.824 -0.530 CAG DRQ 20 DRQ CAF CAF C 0 1 Y N N -21.614 4.157 -6.215 -1.200 -1.817 -0.134 CAF DRQ 21 DRQ CAE CAE C 0 1 Y N N -20.259 4.023 -6.470 -2.467 -2.298 0.176 CAE DRQ 22 DRQ CAA CAA C 0 1 Y N N -19.806 3.722 -7.740 -3.475 -1.437 0.566 CAA DRQ 23 DRQ OAB OAB O 0 1 N N N -18.469 3.593 -7.992 -4.707 -1.920 0.873 OAB DRQ 24 DRQ HAX1 1HAX H 0 0 N N N -22.733 5.985 -11.353 -3.932 2.974 -2.834 HAX1 DRQ 25 DRQ HAX2 2HAX H 0 0 N N N -21.483 6.849 -12.310 -5.225 1.948 -2.166 HAX2 DRQ 26 DRQ HAX3 3HAX H 0 0 N N N -21.836 5.120 -12.647 -5.084 3.647 -1.655 HAX3 DRQ 27 DRQ HAW1 1HAW H 0 0 N N N -19.849 6.168 -10.919 -3.046 1.445 -1.094 HAW1 DRQ 28 DRQ HAW2 2HAW H 0 0 N N N -21.157 5.489 -9.845 -2.905 3.145 -0.583 HAW2 DRQ 29 DRQ HAV HAV H 0 1 N N N -19.838 3.901 -12.032 -5.129 2.767 0.794 HAV DRQ 30 DRQ HAU HAU H 0 1 N N N -19.850 2.254 -10.216 -4.950 0.613 1.859 HAU DRQ 31 DRQ HAD HAD H 0 1 N N N -22.808 3.543 -9.324 -1.746 1.473 0.375 HAD DRQ 32 DRQ HAS HAS H 0 1 N N N -24.330 5.145 -7.320 0.369 0.441 -1.446 HAS DRQ 33 DRQ HAR1 1HAR H 0 0 N N N -24.834 3.279 -8.771 -0.017 2.091 0.307 HAR1 DRQ 34 DRQ HAR2 2HAR H 0 0 N N N -24.682 2.125 -7.372 0.740 1.019 1.506 HAR2 DRQ 35 DRQ HAQ1 1HAQ H 0 0 N N N -26.817 4.286 -7.791 2.115 2.229 -0.947 HAQ1 DRQ 36 DRQ HAQ2 2HAQ H 0 0 N N N -27.043 2.492 -7.751 2.377 2.705 0.752 HAQ2 DRQ 37 DRQ HAP1 1HAP H 0 0 N N N -26.455 1.243 -5.949 2.029 -0.102 1.881 HAP1 DRQ 38 DRQ HAP2 2HAP H 0 0 N N N -25.563 2.002 -4.587 3.712 -0.666 1.748 HAP2 DRQ 39 DRQ HAP3 3HAP H 0 0 N N N -27.346 1.801 -4.494 3.366 0.963 2.375 HAP3 DRQ 40 DRQ HAM HAM H 0 1 N N N -28.232 4.979 -5.920 4.621 1.870 -0.857 HAM DRQ 41 DRQ HOAN HOAN H 0 0 N N N -29.574 3.059 -4.729 6.216 1.714 0.914 HOAN DRQ 42 DRQ HAL1 1HAL H 0 0 N N N -28.297 5.079 -3.446 5.563 -0.071 -1.662 HAL1 DRQ 43 DRQ HAL2 2HAL H 0 0 N N N -28.031 3.347 -3.279 5.966 -0.590 -0.000 HAL2 DRQ 44 DRQ HAK1 1HAK H 0 0 N N N -25.991 5.465 -3.286 4.079 -1.890 -1.578 HAK1 DRQ 45 DRQ HAK2 2HAK H 0 0 N N N -25.688 3.764 -3.107 3.994 -1.859 0.214 HAK2 DRQ 46 DRQ HAJ HAJ H 0 1 N N N -25.813 5.442 -5.665 2.668 0.064 -1.780 HAJ DRQ 47 DRQ HAI HAI H 0 1 N N N -24.106 3.039 -5.093 1.580 -1.293 0.734 HAI DRQ 48 DRQ HAH1 1HAH H 0 0 N N N -23.466 6.001 -5.025 0.771 -1.779 -2.174 HAH1 DRQ 49 DRQ HAH2 2HAH H 0 0 N N N -23.696 4.962 -3.579 1.870 -2.858 -1.276 HAH2 DRQ 50 DRQ HAG1 1HAG H 0 0 N N N -21.285 5.268 -4.402 -0.588 -3.535 -1.232 HAG1 DRQ 51 DRQ HAG2 2HAG H 0 0 N N N -21.858 3.564 -4.167 0.182 -3.360 0.359 HAG2 DRQ 52 DRQ HAE HAE H 0 1 N N N -19.549 4.155 -5.667 -2.664 -3.358 0.115 HAE DRQ 53 DRQ HOAB HOAB H 0 0 N N N -18.325 3.563 -8.930 -5.309 -1.972 0.119 HOAB DRQ 54 # 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 DRQ CAX CAW SING N N 1 DRQ CAX HAX1 SING N N 2 DRQ CAX HAX2 SING N N 3 DRQ CAX HAX3 SING N N 4 DRQ CAW CAV SING N N 5 DRQ CAW HAW1 SING N N 6 DRQ CAW HAW2 SING N N 7 DRQ CAV CAU DOUB N Z 8 DRQ CAV HAV SING N N 9 DRQ CAU CAC SING N N 10 DRQ CAU HAU SING N N 11 DRQ CAC CAD DOUB Y N 12 DRQ CAC CAA SING Y N 13 DRQ CAD CAT SING Y N 14 DRQ CAD HAD SING N N 15 DRQ CAT CAS SING N N 16 DRQ CAT CAF DOUB Y N 17 DRQ CAS CAR SING N N 18 DRQ CAS CAI SING N N 19 DRQ CAS HAS SING N N 20 DRQ CAR CAQ SING N N 21 DRQ CAR HAR1 SING N N 22 DRQ CAR HAR2 SING N N 23 DRQ CAQ CAO SING N N 24 DRQ CAQ HAQ1 SING N N 25 DRQ CAQ HAQ2 SING N N 26 DRQ CAO CAP SING N N 27 DRQ CAO CAM SING N N 28 DRQ CAO CAJ SING N N 29 DRQ CAP HAP1 SING N N 30 DRQ CAP HAP2 SING N N 31 DRQ CAP HAP3 SING N N 32 DRQ CAM OAN SING N N 33 DRQ CAM CAL SING N N 34 DRQ CAM HAM SING N N 35 DRQ OAN HOAN SING N N 36 DRQ CAL CAK SING N N 37 DRQ CAL HAL1 SING N N 38 DRQ CAL HAL2 SING N N 39 DRQ CAK CAJ SING N N 40 DRQ CAK HAK1 SING N N 41 DRQ CAK HAK2 SING N N 42 DRQ CAJ CAI SING N N 43 DRQ CAJ HAJ SING N N 44 DRQ CAI CAH SING N N 45 DRQ CAI HAI SING N N 46 DRQ CAH CAG SING N N 47 DRQ CAH HAH1 SING N N 48 DRQ CAH HAH2 SING N N 49 DRQ CAG CAF SING N N 50 DRQ CAG HAG1 SING N N 51 DRQ CAG HAG2 SING N N 52 DRQ CAF CAE SING Y N 53 DRQ CAE CAA DOUB Y N 54 DRQ CAE HAE SING N N 55 DRQ CAA OAB SING N N 56 DRQ OAB HOAB SING N N 57 # 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 DRQ SMILES ACDLabs 10.04 "Oc1cc4c(cc1\C=C/CC)C3CCC2(C(CCC2O)C3CC4)C" DRQ InChI InChI 1.03 "InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1" DRQ InChIKey InChI 1.03 ANAMDWGJXBYJEB-OPWFCKQNSA-N DRQ SMILES_CANONICAL CACTVS 3.385 "CC\C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O" DRQ SMILES CACTVS 3.385 "CCC=Cc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O" DRQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C" DRQ SMILES "OpenEye OEToolkits" 1.7.5 "CCC=Cc1cc2c(cc1O)CCC3C2CCC4(C3CCC4O)C" # 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 DRQ "SYSTEMATIC NAME" ACDLabs 10.04 "(9beta,13alpha,17beta)-2-[(1Z)-but-1-en-1-yl]estra-1,3,5(10)-triene-3,17-diol" DRQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8R,9S,13S,14S,17S)-2-[(Z)-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DRQ "Create component" 2006-03-24 RCSB DRQ "Modify descriptor" 2011-06-04 RCSB DRQ "Modify descriptor" 2012-01-05 RCSB DRQ "Modify coordinates" 2012-01-05 RCSB #