data_NDR # _chem_comp.id NDR _chem_comp.name "(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-24 _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 298.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NDR _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 1SQN _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 NDR O22 O22 O 0 1 N N N 13.634 27.316 2.827 -5.766 0.482 -1.056 O22 NDR 1 NDR C21 C21 C 0 1 N N N 13.095 26.690 3.674 -4.799 0.343 -0.337 C21 NDR 2 NDR C20 C20 C 0 1 N N N 11.584 26.516 3.725 -4.310 1.456 0.569 C20 NDR 3 NDR C19 C19 C 0 1 N N N 13.984 26.000 4.646 -4.043 -0.914 -0.294 C19 NDR 4 NDR C17 C17 C 0 1 N N N 13.303 25.314 5.708 -2.785 -0.921 0.146 C17 NDR 5 NDR C15 C15 C 0 1 N N N 14.242 24.520 6.648 -2.058 -2.253 0.185 C15 NDR 6 NDR C14 C14 C 0 1 N N R 11.931 25.317 6.027 -2.064 0.306 0.612 C14 NDR 7 NDR C18 C18 C 0 1 N N N 11.114 26.365 5.211 -2.807 1.606 0.340 C18 NDR 8 NDR C8 C8 C 0 1 N N S 11.569 25.210 7.419 -0.673 0.371 -0.030 C8 NDR 9 NDR C3 C3 C 0 1 N N R 12.305 24.437 8.356 0.069 -0.950 0.221 C3 NDR 10 NDR C9 C9 C 0 1 N N N 13.846 24.528 8.151 -0.687 -2.086 -0.473 C9 NDR 11 NDR C13 C13 C 0 1 N N N 10.055 25.352 7.730 0.086 1.565 0.540 C13 NDR 12 NDR C6 C6 C 0 1 N N N 9.731 25.367 9.248 1.533 1.618 0.023 C6 NDR 13 NDR C2 C2 C 0 1 N N S 10.413 24.266 10.083 2.191 0.305 0.401 C2 NDR 14 NDR C1 C1 C 0 1 N N S 11.890 24.328 9.723 1.457 -0.817 -0.380 C1 NDR 15 NDR C7 C7 C 0 1 N N N 9.845 22.863 9.654 2.049 0.068 1.906 C7 NDR 16 NDR C5 C5 C 0 1 N N R 10.424 24.341 11.606 3.647 0.130 -0.019 C5 NDR 17 NDR O12 O12 O 0 1 N N N 9.254 23.875 12.286 4.519 0.506 1.048 O12 NDR 18 NDR C10 C10 C 0 1 N N N 11.668 23.536 12.017 3.804 -1.379 -0.333 C10 NDR 19 NDR C4 C4 C 0 1 N N N 12.638 23.584 10.815 2.394 -2.010 -0.166 C4 NDR 20 NDR C11 C11 C 0 1 N N N 10.667 25.746 12.048 3.932 0.935 -1.218 C11 NDR 21 NDR C16 C16 C 0 1 N N N 10.980 26.894 12.510 4.159 1.577 -2.174 C16 NDR 22 NDR H201 H201 H 0 0 N N N 11.101 27.398 3.278 -4.818 2.387 0.319 H201 NDR 23 NDR H202 H202 H 0 0 N N N 11.304 25.613 3.163 -4.502 1.197 1.611 H202 NDR 24 NDR H19 H19 H 0 1 N N N 15.060 26.014 4.560 -4.506 -1.834 -0.619 H19 NDR 25 NDR H151 H151 H 0 0 N N N 14.240 23.473 6.311 -1.931 -2.570 1.220 H151 NDR 26 NDR H152 H152 H 0 0 N N N 15.223 25.013 6.588 -2.636 -3.000 -0.359 H152 NDR 27 NDR H181 H181 H 0 0 N N N 11.224 27.342 5.704 -2.634 1.903 -0.695 H181 NDR 28 NDR H182 H182 H 0 0 N N N 10.072 26.013 5.185 -2.422 2.382 1.001 H182 NDR 29 NDR H91 H91 H 0 1 N N N 14.316 23.663 8.641 -0.121 -3.013 -0.376 H91 NDR 30 NDR H92 H92 H 0 1 N N N 14.190 25.478 8.586 -0.816 -1.847 -1.528 H92 NDR 31 NDR H131 H131 H 0 0 N N N 9.704 26.300 7.296 -0.427 2.483 0.254 H131 NDR 32 NDR H132 H132 H 0 0 N N N 9.551 24.474 7.299 0.100 1.491 1.628 H132 NDR 33 NDR H61 H61 H 0 1 N N N 10.061 26.337 9.647 1.536 1.737 -1.060 H61 NDR 34 NDR H62 H62 H 0 1 N N N 8.649 25.187 9.331 2.064 2.448 0.490 H62 NDR 35 NDR H71 H71 H 0 1 N N N 9.712 22.839 8.562 0.992 0.017 2.168 H71 NDR 36 NDR H72 H72 H 0 1 N N N 10.550 22.074 9.955 2.535 -0.871 2.174 H72 NDR 37 NDR H73 H73 H 0 1 N N N 8.875 22.695 10.145 2.519 0.888 2.449 H73 NDR 38 NDR H12 H12 H 0 1 N N N 9.445 23.772 13.211 5.459 0.416 0.839 H12 NDR 39 NDR H101 H101 H 0 0 N N N 12.137 23.980 12.908 4.155 -1.514 -1.357 H101 NDR 40 NDR H102 H102 H 0 0 N N N 11.403 22.499 12.272 4.504 -1.836 0.366 H102 NDR 41 NDR H41 H41 H 0 1 N N N 12.904 22.569 10.486 2.272 -2.421 0.837 H41 NDR 42 NDR H42 H42 H 0 1 N N N 13.583 24.083 11.074 2.222 -2.777 -0.921 H42 NDR 43 NDR H16 H16 H 0 1 N N N 11.240 27.847 12.894 4.363 2.151 -3.030 H16 NDR 44 NDR H23 H23 H 0 1 N N N 11.601 24.330 5.670 -1.920 0.224 1.690 H23 NDR 45 NDR H24 H24 H 0 1 N N N 12.080 26.149 7.679 -0.786 0.515 -1.105 H24 NDR 46 NDR H25 H25 H 0 1 N N N 11.961 23.439 8.048 0.133 -1.143 1.292 H25 NDR 47 NDR H26 H26 H 0 1 N N N 12.311 25.344 9.719 1.387 -0.561 -1.438 H26 NDR 48 # 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 NDR O22 C21 DOUB N N 1 NDR C21 C20 SING N N 2 NDR C21 C19 SING N N 3 NDR C20 C18 SING N N 4 NDR C20 H201 SING N N 5 NDR C20 H202 SING N N 6 NDR C19 C17 DOUB N N 7 NDR C19 H19 SING N N 8 NDR C17 C15 SING N N 9 NDR C17 C14 SING N N 10 NDR C15 C9 SING N N 11 NDR C15 H151 SING N N 12 NDR C15 H152 SING N N 13 NDR C14 C18 SING N N 14 NDR C14 C8 SING N N 15 NDR C18 H181 SING N N 16 NDR C18 H182 SING N N 17 NDR C8 C3 SING N N 18 NDR C8 C13 SING N N 19 NDR C3 C9 SING N N 20 NDR C3 C1 SING N N 21 NDR C9 H91 SING N N 22 NDR C9 H92 SING N N 23 NDR C13 C6 SING N N 24 NDR C13 H131 SING N N 25 NDR C13 H132 SING N N 26 NDR C6 C2 SING N N 27 NDR C6 H61 SING N N 28 NDR C6 H62 SING N N 29 NDR C2 C1 SING N N 30 NDR C2 C7 SING N N 31 NDR C2 C5 SING N N 32 NDR C1 C4 SING N N 33 NDR C7 H71 SING N N 34 NDR C7 H72 SING N N 35 NDR C7 H73 SING N N 36 NDR C5 O12 SING N N 37 NDR C5 C10 SING N N 38 NDR C5 C11 SING N N 39 NDR O12 H12 SING N N 40 NDR C10 C4 SING N N 41 NDR C10 H101 SING N N 42 NDR C10 H102 SING N N 43 NDR C4 H41 SING N N 44 NDR C4 H42 SING N N 45 NDR C11 C16 TRIP N N 46 NDR C16 H16 SING N N 47 NDR C14 H23 SING N N 48 NDR C8 H24 SING N N 49 NDR C3 H25 SING N N 50 NDR C1 H26 SING N N 51 # 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 NDR SMILES_CANONICAL CACTVS 3.352 "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C" NDR SMILES CACTVS 3.352 "C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C" NDR SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34" NDR SMILES "OpenEye OEToolkits" 1.6.1 "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34" NDR InChI InChI 1.03 "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1" NDR InChIKey InChI 1.03 VIKNJXKGJWUCNN-XGXHKTLJSA-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 NDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-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 NDR "Create component" 2004-03-24 RCSB NDR "Modify descriptor" 2011-06-04 RCSB #