data_EQU # _chem_comp.id EQU _chem_comp.name EQUILENIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 266.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QJG _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 EQU C1 C1 C 0 1 Y N N -36.532 70.355 -40.494 0.193 0.126 -4.373 C1 EQU 1 EQU C2 C2 C 0 1 Y N N -35.498 69.592 -40.016 -0.971 0.094 -3.661 C2 EQU 2 EQU C3 C3 C 0 1 Y N N -35.671 68.965 -38.764 -0.927 -0.051 -2.264 C3 EQU 3 EQU C4 C4 C 0 1 Y N N -36.928 69.127 -38.001 0.324 -0.159 -1.615 C4 EQU 4 EQU C5 C5 C 0 1 Y N N -37.947 69.912 -38.533 1.505 -0.123 -2.379 C5 EQU 5 EQU C6 C6 C 0 1 Y N N -37.750 70.513 -39.756 1.430 0.016 -3.729 C6 EQU 6 EQU C10 C10 C 0 1 Y N N -34.576 68.169 -38.264 -2.105 -0.091 -1.499 C10 EQU 7 EQU C11 C11 C 0 1 Y N N -34.727 67.534 -37.000 -2.016 -0.247 -0.152 C11 EQU 8 EQU C12 C12 C 0 1 Y N N -35.944 67.692 -36.261 -0.783 -0.360 0.490 C12 EQU 9 EQU C13 C13 C 0 1 Y N N -37.055 68.483 -36.750 0.386 -0.296 -0.209 C13 EQU 10 EQU C16 C16 C 0 1 N N R -36.046 67.013 -34.962 -0.737 -0.583 1.964 C16 EQU 11 EQU C17 C17 C 0 1 N N S -37.505 66.678 -34.595 0.543 0.114 2.495 C17 EQU 12 EQU C18 C18 C 0 1 N N N -38.403 67.935 -34.625 1.713 -0.659 1.922 C18 EQU 13 EQU C19 C19 C 0 1 N N N -38.351 68.660 -35.984 1.752 -0.360 0.419 C19 EQU 14 EQU C24 C24 C 0 1 N N N -35.387 65.620 -34.811 -1.832 0.077 2.804 C24 EQU 15 EQU C25 C25 C 0 1 N N N -35.784 65.308 -33.335 -1.172 0.151 4.210 C25 EQU 16 EQU C26 C26 C 0 1 N N N -37.180 66.026 -33.260 0.354 0.094 3.982 C26 EQU 17 EQU C27 C27 C 0 1 N N N -38.092 65.587 -35.527 0.587 1.561 1.999 C27 EQU 18 EQU O1 O1 O 0 1 N N N -36.344 70.921 -41.649 0.150 0.266 -5.724 O1 EQU 19 EQU O26 O26 O 0 1 N N N -37.895 66.066 -32.299 1.216 0.049 4.826 O26 EQU 20 EQU H2 H2 H 0 1 N N N -34.573 69.487 -40.608 -1.921 0.181 -4.168 H2 EQU 21 EQU H5 H5 H 0 1 N N N -38.897 70.055 -37.992 2.467 -0.207 -1.895 H5 EQU 22 EQU H6 H6 H 0 1 N N N -38.577 71.127 -40.148 2.338 0.042 -4.313 H6 EQU 23 EQU H10 H10 H 0 1 N N N -33.641 68.048 -38.837 -3.069 0.000 -1.977 H10 EQU 24 EQU H11 H11 H 0 1 N N N -33.903 66.921 -36.594 -2.923 -0.285 0.433 H11 EQU 25 EQU H16 H16 H 0 1 N N N -35.524 67.768 -34.329 -0.696 -1.652 2.178 H16 EQU 26 EQU H181 1H18 H 0 0 N N N -39.452 67.686 -34.341 2.641 -0.331 2.391 H181 EQU 27 EQU H182 2H18 H 0 0 N N N -38.152 68.628 -33.789 1.569 -1.727 2.086 H182 EQU 28 EQU H191 1H19 H 0 0 N N N -38.576 69.743 -35.852 2.253 0.594 0.264 H191 EQU 29 EQU H192 2H19 H 0 0 N N N -39.217 68.357 -36.616 2.330 -1.140 -0.077 H192 EQU 30 EQU H241 1H24 H 0 0 N N N -35.677 64.855 -35.568 -2.059 1.075 2.429 H241 EQU 31 EQU H242 2H24 H 0 0 N N N -34.298 65.564 -35.048 -2.729 -0.541 2.829 H242 EQU 32 EQU H251 1H25 H 0 0 N N N -35.778 64.230 -33.050 -1.453 1.080 4.706 H251 EQU 33 EQU H252 2H25 H 0 0 N N N -35.041 65.611 -32.560 -1.481 -0.702 4.813 H252 EQU 34 EQU H271 1H27 H 0 0 N N N -39.147 65.344 -35.261 1.524 2.023 2.308 H271 EQU 35 EQU H272 2H27 H 0 0 N N N -37.997 65.874 -36.600 0.516 1.574 0.911 H272 EQU 36 EQU H273 3H27 H 0 0 N N N -37.454 64.672 -35.535 -0.249 2.116 2.424 H273 EQU 37 EQU HO1 HO1 H 0 1 N N N -37.060 71.449 -41.980 0.174 1.215 -5.907 HO1 EQU 38 # 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 EQU C1 C2 DOUB Y N 1 EQU C1 C6 SING Y N 2 EQU C1 O1 SING N N 3 EQU C2 C3 SING Y N 4 EQU C2 H2 SING N N 5 EQU C3 C4 DOUB Y N 6 EQU C3 C10 SING Y N 7 EQU C4 C5 SING Y N 8 EQU C4 C13 SING Y N 9 EQU C5 C6 DOUB Y N 10 EQU C5 H5 SING N N 11 EQU C6 H6 SING N N 12 EQU C10 C11 DOUB Y N 13 EQU C10 H10 SING N N 14 EQU C11 C12 SING Y N 15 EQU C11 H11 SING N N 16 EQU C12 C13 DOUB Y N 17 EQU C12 C16 SING N N 18 EQU C13 C19 SING N N 19 EQU C16 C17 SING N N 20 EQU C16 C24 SING N N 21 EQU C16 H16 SING N N 22 EQU C17 C18 SING N N 23 EQU C17 C26 SING N N 24 EQU C17 C27 SING N N 25 EQU C18 C19 SING N N 26 EQU C18 H181 SING N N 27 EQU C18 H182 SING N N 28 EQU C19 H191 SING N N 29 EQU C19 H192 SING N N 30 EQU C24 C25 SING N N 31 EQU C24 H241 SING N N 32 EQU C24 H242 SING N N 33 EQU C25 C26 SING N N 34 EQU C25 H251 SING N N 35 EQU C25 H252 SING N N 36 EQU C26 O26 DOUB N N 37 EQU C27 H271 SING N N 38 EQU C27 H272 SING N N 39 EQU C27 H273 SING N N 40 EQU O1 HO1 SING N N 41 # 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 EQU SMILES ACDLabs 10.04 "O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C" EQU SMILES_CANONICAL CACTVS 3.341 "C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O" EQU SMILES CACTVS 3.341 "C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O" EQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O" EQU SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O" EQU InChI InChI 1.03 "InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1" EQU InChIKey InChI 1.03 PDRGHUMCVRDZLQ-WMZOPIPTSA-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 EQU "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxyestra-1,3,5(10),6,8-pentaen-17-one" EQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQU "Create component" 1999-07-08 RCSB EQU "Modify descriptor" 2011-06-04 RCSB #