data_6WW # _chem_comp.id 6WW _chem_comp.name "(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-11 _chem_comp.pdbx_modified_date 2017-01-13 _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 361.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5KRO _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 6WW C01 C1 C 0 1 Y N N 7.331 6.363 35.125 4.736 -2.240 0.034 C01 6WW 1 6WW C02 C2 C 0 1 Y N N 6.410 6.736 34.223 5.655 -1.296 0.468 C02 6WW 2 6WW C03 C3 C 0 1 Y N N 6.847 7.034 32.990 5.297 0.040 0.513 C03 6WW 3 6WW C04 C4 C 0 1 Y N N 8.145 6.971 32.643 4.026 0.444 0.129 C04 6WW 4 6WW C05 C5 C 0 1 Y N N 9.065 6.595 33.560 3.117 -0.497 -0.311 C05 6WW 5 6WW C06 C6 C 0 1 Y N N 8.630 6.294 34.797 3.477 -1.837 -0.357 C06 6WW 6 6WW C07 C7 C 0 1 N N N 8.511 7.333 31.219 3.700 1.911 0.227 C07 6WW 7 6WW C08 C8 C 0 1 N N N 10.009 7.569 31.016 2.439 2.253 -0.567 C08 6WW 8 6WW C09 C9 C 0 1 N N R 10.767 6.421 31.686 1.349 1.251 -0.187 C09 6WW 9 6WW C10 C10 C 0 1 N N S 10.548 6.508 33.215 1.740 -0.114 -0.768 C10 6WW 10 6WW C11 C11 C 0 1 N N S 12.269 6.446 31.392 0.009 1.621 -0.788 C11 6WW 11 6WW C12 C12 C 0 1 N N S 13.001 5.236 32.014 -1.013 0.576 -0.260 C12 6WW 12 6WW C13 C13 C 0 1 N N N 12.816 5.309 33.543 -0.692 -0.759 -0.900 C13 6WW 13 6WW C14 C14 C 0 1 N N N 11.330 5.398 33.953 0.711 -1.181 -0.422 C14 6WW 14 6WW C15 C15 C 0 1 N N N 12.774 6.500 29.937 -0.611 2.933 -0.295 C15 6WW 15 6WW C16 C16 C 0 1 N N N 14.204 5.911 29.991 -2.125 2.729 -0.573 C16 6WW 16 6WW C17 C17 C 0 1 N N S 14.414 5.591 31.490 -2.361 1.198 -0.605 C17 6WW 17 6WW N01 N1 N 0 1 N N N 15.651 4.981 32.078 -3.365 0.818 0.393 N01 6WW 18 6WW C18 C18 C 0 1 N N N 12.485 3.871 31.505 -0.888 0.459 1.260 C18 6WW 19 6WW C19 C19 C 0 1 N N N 15.966 3.542 31.824 -3.564 1.648 1.584 C19 6WW 20 6WW C20 C20 C 0 1 Y N N 16.478 5.644 32.802 -4.132 -0.334 0.208 C20 6WW 21 6WW O01 O1 O 0 1 N N N 5.090 6.810 34.538 6.902 -1.682 0.847 O01 6WW 22 6WW H1 H1 H 0 1 N N N 7.022 6.115 36.130 5.006 -3.285 -0.001 H1 6WW 23 6WW H2 H2 H 0 1 N N N 6.126 7.337 32.245 6.013 0.775 0.851 H2 6WW 24 6WW H3 H3 H 0 1 N N N 9.346 5.989 35.546 2.760 -2.571 -0.694 H3 6WW 25 6WW H4 H4 H 0 1 N N N 7.973 8.252 30.944 3.545 2.174 1.273 H4 6WW 26 6WW H5 H5 H 0 1 N N N 8.195 6.512 30.559 4.536 2.490 -0.167 H5 6WW 27 6WW H6 H6 H 0 1 N N N 10.240 7.591 29.941 2.112 3.263 -0.320 H6 6WW 28 6WW H7 H7 H 0 1 N N N 10.301 8.526 31.474 2.647 2.184 -1.635 H7 6WW 29 6WW H8 H8 H 0 1 N N N 10.353 5.467 31.327 1.275 1.181 0.898 H8 6WW 30 6WW H9 H9 H 0 1 N N N 10.996 7.461 33.534 1.760 -0.023 -1.854 H9 6WW 31 6WW H10 H10 H 0 1 N N N 12.670 7.340 31.892 0.059 1.593 -1.877 H10 6WW 32 6WW H11 H11 H 0 1 N N N 13.254 4.407 33.995 -1.427 -1.503 -0.592 H11 6WW 33 6WW H12 H12 H 0 1 N N N 13.340 6.199 33.920 -0.698 -0.659 -1.986 H12 6WW 34 6WW H13 H13 H 0 1 N N N 11.279 5.597 35.034 0.988 -2.118 -0.906 H13 6WW 35 6WW H14 H14 H 0 1 N N N 10.851 4.432 33.735 0.693 -1.327 0.658 H14 6WW 36 6WW H15 H15 H 0 1 N N N 12.796 7.538 29.573 -0.429 3.068 0.772 H15 6WW 37 6WW H16 H16 H 0 1 N N N 12.131 5.895 29.281 -0.225 3.779 -0.863 H16 6WW 38 6WW H17 H17 H 0 1 N N N 14.275 4.998 29.382 -2.716 3.182 0.222 H17 6WW 39 6WW H18 H18 H 0 1 N N N 14.944 6.645 29.639 -2.391 3.168 -1.535 H18 6WW 40 6WW H19 H19 H 0 1 N N N 14.503 6.614 31.884 -2.678 0.885 -1.599 H19 6WW 41 6WW H21 H21 H 0 1 N N N 13.050 3.061 31.989 -0.981 1.448 1.709 H21 6WW 42 6WW H22 H22 H 0 1 N N N 11.417 3.769 31.748 -1.678 -0.189 1.641 H22 6WW 43 6WW H23 H23 H 0 1 N N N 12.620 3.811 30.415 0.084 0.035 1.513 H23 6WW 44 6WW H24 H24 H 0 1 N N N 16.905 3.276 32.332 -4.299 2.423 1.368 H24 6WW 45 6WW C4 C21 C 0 1 Y N N 15.889 3.325 30.779 -4.608 -2.337 -1.021 C4 6WW 46 6WW H26 H26 H 0 1 N N N 15.150 2.914 32.211 -3.922 1.025 2.404 H26 6WW 47 6WW H30 H30 H 0 1 N N N 4.967 6.565 35.448 7.548 -1.689 0.126 H30 6WW 48 6WW C1 C22 C 0 1 Y N N ? ? ? -5.181 -0.618 1.073 C1 6WW 49 6WW C2 C23 C 0 1 Y N N ? ? ? -5.938 -1.758 0.887 C2 6WW 50 6WW C3 C24 C 0 1 Y N N ? ? ? -5.652 -2.617 -0.158 C3 6WW 51 6WW C5 C25 C 0 1 Y N N ? ? ? -3.851 -1.196 -0.845 C5 6WW 52 6WW H20 H20 H 0 1 N N N ? ? ? -5.404 0.052 1.890 H20 6WW 53 6WW H25 H25 H 0 1 N N N ? ? ? -6.753 -1.980 1.560 H25 6WW 54 6WW H27 H27 H 0 1 N N N ? ? ? -6.246 -3.508 -0.302 H27 6WW 55 6WW H28 H28 H 0 1 N N N ? ? ? -3.036 -0.978 -1.520 H28 6WW 56 6WW H29 H29 H 0 1 N N N 16.075 3.376 30.742 -2.618 2.111 1.866 H29 6WW 57 6WW H31 H31 H 0 1 N N N 16.382 3.428 31.734 -4.391 -3.008 -1.840 H31 6WW 58 # 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 6WW C15 C16 SING N N 1 6WW C15 C11 SING N N 2 6WW C16 C17 SING N N 3 6WW C08 C07 SING N N 4 6WW C08 C09 SING N N 5 6WW C07 C04 SING N N 6 6WW C11 C09 SING N N 7 6WW C11 C12 SING N N 8 6WW C17 C12 SING N N 9 6WW C17 N01 SING N N 10 6WW C18 C12 SING N N 11 6WW C09 C10 SING N N 12 6WW C19 N01 SING N N 13 6WW C12 C13 SING N N 14 6WW C04 C03 DOUB Y N 15 6WW C04 C05 SING Y N 16 6WW C03 C02 SING Y N 17 6WW C10 C05 SING N N 18 6WW C10 C14 SING N N 19 6WW C13 C14 SING N N 20 6WW C05 C06 DOUB Y N 21 6WW C02 O01 SING N N 22 6WW C02 C01 DOUB Y N 23 6WW C06 C01 SING Y N 24 6WW C01 H1 SING N N 25 6WW C03 H2 SING N N 26 6WW C06 H3 SING N N 27 6WW C07 H4 SING N N 28 6WW C07 H5 SING N N 29 6WW C08 H6 SING N N 30 6WW C08 H7 SING N N 31 6WW C09 H8 SING N N 32 6WW C10 H9 SING N N 33 6WW C11 H10 SING N N 34 6WW C13 H11 SING N N 35 6WW C13 H12 SING N N 36 6WW C14 H13 SING N N 37 6WW C14 H14 SING N N 38 6WW C15 H15 SING N N 39 6WW C15 H16 SING N N 40 6WW C16 H17 SING N N 41 6WW C16 H18 SING N N 42 6WW C17 H19 SING N N 43 6WW C18 H21 SING N N 44 6WW C18 H22 SING N N 45 6WW C18 H23 SING N N 46 6WW C19 H24 SING N N 47 6WW C19 H26 SING N N 48 6WW O01 H30 SING N N 49 6WW C20 C1 SING Y N 50 6WW C1 C2 DOUB Y N 51 6WW C2 C3 SING Y N 52 6WW C3 C4 DOUB Y N 53 6WW C4 C5 SING Y N 54 6WW C5 C20 DOUB Y N 55 6WW N01 C20 SING N N 56 6WW C1 H20 SING N N 57 6WW C2 H25 SING N N 58 6WW C3 H27 SING N N 59 6WW C5 H28 SING N N 60 6WW C19 H29 SING N N 61 6WW C4 H31 SING N N 62 # 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 6WW InChI InChI 1.03 "InChI=1S/C25H31NO/c1-25-15-14-21-20-11-9-19(27)16-17(20)8-10-22(21)23(25)12-13-24(25)26(2)18-6-4-3-5-7-18/h3-7,9,11,16,21-24,27H,8,10,12-15H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1" 6WW InChIKey InChI 1.03 IDPMXHQQTVPBJQ-VAFBSOEGSA-N 6WW SMILES_CANONICAL CACTVS 3.385 "CN([C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)c5ccccc5" 6WW SMILES CACTVS 3.385 "CN([CH]1CC[CH]2[CH]3CCc4cc(O)ccc4[CH]3CC[C]12C)c5ccccc5" 6WW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2N(C)c5ccccc5)O" 6WW SMILES "OpenEye OEToolkits" 2.0.5 "CC12CCC3c4ccc(cc4CCC3C1CCC2N(C)c5ccccc5)O" # 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 6WW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6WW "Create component" 2016-07-11 RCSB 6WW "Initial release" 2017-01-18 RCSB #