data_6VW # _chem_comp.id 6VW _chem_comp.name ;(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop enta[a]phenanthren-3-one ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 19-nortestosterone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 274.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VW _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 5KP4 _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 6VW C6 C1 C 0 1 N N N 6.750 -23.213 -36.844 3.998 1.450 -0.400 C6 6VW 1 6VW C2 C2 C 0 1 N N N 6.630 -23.938 -34.413 3.653 -1.041 -0.066 C2 6VW 2 6VW C4 C3 C 0 1 N N R 6.385 -25.623 -36.236 1.690 0.441 -0.484 C4 6VW 3 6VW C5 C4 C 0 1 N N N 5.866 -24.438 -37.055 2.533 1.604 0.007 C5 6VW 4 6VW C1 C5 C 0 1 N N N 6.834 -22.838 -35.380 4.493 0.137 0.175 C1 6VW 5 6VW O1 O1 O 0 1 N N N 7.060 -21.725 -35.011 5.529 0.065 0.802 O1 6VW 6 6VW C3 C6 C 0 1 N N N 6.472 -25.209 -34.773 2.366 -0.891 -0.375 C3 6VW 7 6VW C10 C7 C 0 1 N N N 6.778 -26.308 -33.785 1.555 -2.144 -0.653 C10 6VW 8 6VW C11 C8 C 0 1 N N N 5.986 -27.586 -34.062 0.252 -2.074 0.148 C11 6VW 9 6VW C12 C9 C 0 1 N N R 6.125 -28.032 -35.517 -0.480 -0.773 -0.196 C12 6VW 10 6VW C13 C10 C 0 1 N N S 5.545 -26.917 -36.426 0.362 0.418 0.284 C13 6VW 11 6VW C16 C11 C 0 1 N N S 5.438 -29.367 -35.807 -1.814 -0.729 0.527 C16 6VW 12 6VW C17 C12 C 0 1 N N S 5.455 -29.797 -37.291 -2.530 0.576 0.086 C17 6VW 13 6VW C18 C13 C 0 1 N N N 4.746 -28.723 -38.116 -1.773 1.732 0.711 C18 6VW 14 6VW C19 C14 C 0 1 N N N 5.397 -27.344 -37.904 -0.360 1.745 0.072 C19 6VW 15 6VW C24 C15 C 0 1 N N N 5.892 -30.628 -35.050 -2.832 -1.797 0.109 C24 6VW 16 6VW C25 C16 C 0 1 N N N 5.367 -31.798 -35.921 -4.189 -1.166 0.523 C25 6VW 17 6VW C26 C17 C 0 1 N N S 4.713 -31.137 -37.156 -3.965 0.367 0.560 C26 6VW 18 6VW C27 C18 C 0 1 N N N 6.865 -30.041 -37.861 -2.500 0.695 -1.439 C27 6VW 19 6VW O27 O2 O 0 1 N N N 4.785 -31.921 -38.317 -4.878 1.022 -0.323 O27 6VW 20 6VW H1 H1 H 0 1 N N N 7.762 -23.433 -37.216 4.081 1.433 -1.487 H1 6VW 21 6VW H2 H2 H 0 1 N N N 6.329 -22.367 -37.407 4.585 2.276 0.003 H2 6VW 22 6VW H3 H3 H 0 1 N N N 6.608 -23.697 -33.360 4.079 -2.031 0.007 H3 6VW 23 6VW H5 H5 H 0 1 N N N 7.406 -25.843 -36.581 1.467 0.621 -1.535 H5 6VW 24 6VW H6 H6 H 0 1 N N N 4.839 -24.202 -36.739 2.470 1.656 1.094 H6 6VW 25 6VW H7 H7 H 0 1 N N N 5.869 -24.707 -38.122 2.142 2.530 -0.415 H7 6VW 26 6VW H9 H9 H 0 1 N N N 7.852 -26.541 -33.838 1.327 -2.203 -1.717 H9 6VW 27 6VW H10 H10 H 0 1 N N N 6.530 -25.952 -32.774 2.125 -3.023 -0.351 H10 6VW 28 6VW H11 H11 H 0 1 N N N 4.923 -27.401 -33.846 -0.379 -2.925 -0.108 H11 6VW 29 6VW H12 H12 H 0 1 N N N 6.360 -28.386 -33.406 0.478 -2.095 1.214 H12 6VW 30 6VW H13 H13 H 0 1 N N N 7.196 -28.137 -35.746 -0.637 -0.708 -1.272 H13 6VW 31 6VW H14 H14 H 0 1 N N N 4.533 -26.697 -36.054 0.569 0.301 1.347 H14 6VW 32 6VW H15 H15 H 0 1 N N N 4.378 -29.225 -35.548 -1.662 -0.751 1.606 H15 6VW 33 6VW H16 H16 H 0 1 N N N 3.691 -28.673 -37.810 -2.286 2.670 0.496 H16 6VW 34 6VW H17 H17 H 0 1 N N N 4.807 -28.989 -39.182 -1.692 1.590 1.788 H17 6VW 35 6VW H18 H18 H 0 1 N N N 6.400 -27.366 -38.356 0.227 2.544 0.524 H18 6VW 36 6VW H19 H19 H 0 1 N N N 4.780 -26.592 -38.417 -0.455 1.937 -0.997 H19 6VW 37 6VW H20 H20 H 0 1 N N N 5.449 -30.660 -34.044 -2.796 -1.963 -0.968 H20 6VW 38 6VW H21 H21 H 0 1 N N N 6.989 -30.662 -34.969 -2.657 -2.728 0.647 H21 6VW 39 6VW H22 H22 H 0 1 N N N 4.625 -32.389 -35.364 -4.956 -1.414 -0.211 H22 6VW 40 6VW H23 H23 H 0 1 N N N 6.198 -32.450 -36.229 -4.484 -1.525 1.509 H23 6VW 41 6VW H24 H24 H 0 1 N N N 3.662 -30.923 -36.912 -4.085 0.742 1.576 H24 6VW 42 6VW H25 H25 H 0 1 N N N 7.373 -30.814 -37.266 -3.088 1.559 -1.747 H25 6VW 43 6VW H26 H26 H 0 1 N N N 6.785 -30.376 -38.906 -1.469 0.818 -1.773 H26 6VW 44 6VW H27 H27 H 0 1 N N N 7.444 -29.107 -37.819 -2.920 -0.208 -1.882 H27 6VW 45 6VW H28 H28 H 0 1 N N N 4.313 -32.734 -38.181 -5.806 0.924 -0.072 H28 6VW 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 6VW O27 C26 SING N N 1 6VW C18 C19 SING N N 2 6VW C18 C17 SING N N 3 6VW C19 C13 SING N N 4 6VW C27 C17 SING N N 5 6VW C17 C26 SING N N 6 6VW C17 C16 SING N N 7 6VW C26 C25 SING N N 8 6VW C5 C6 SING N N 9 6VW C5 C4 SING N N 10 6VW C6 C1 SING N N 11 6VW C13 C4 SING N N 12 6VW C13 C12 SING N N 13 6VW C4 C3 SING N N 14 6VW C25 C24 SING N N 15 6VW C16 C12 SING N N 16 6VW C16 C24 SING N N 17 6VW C12 C11 SING N N 18 6VW C1 O1 DOUB N N 19 6VW C1 C2 SING N N 20 6VW C3 C2 DOUB N N 21 6VW C3 C10 SING N N 22 6VW C11 C10 SING N N 23 6VW C6 H1 SING N N 24 6VW C6 H2 SING N N 25 6VW C2 H3 SING N N 26 6VW C4 H5 SING N N 27 6VW C5 H6 SING N N 28 6VW C5 H7 SING N N 29 6VW C10 H9 SING N N 30 6VW C10 H10 SING N N 31 6VW C11 H11 SING N N 32 6VW C11 H12 SING N N 33 6VW C12 H13 SING N N 34 6VW C13 H14 SING N N 35 6VW C16 H15 SING N N 36 6VW C18 H16 SING N N 37 6VW C18 H17 SING N N 38 6VW C19 H18 SING N N 39 6VW C19 H19 SING N N 40 6VW C24 H20 SING N N 41 6VW C24 H21 SING N N 42 6VW C25 H22 SING N N 43 6VW C25 H23 SING N N 44 6VW C26 H24 SING N N 45 6VW C27 H25 SING N N 46 6VW C27 H26 SING N N 47 6VW C27 H27 SING N N 48 6VW O27 H28 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 6VW InChI InChI 1.03 "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1" 6VW InChIKey InChI 1.03 NPAGDVCDWIYMMC-IZPLOLCNSA-N 6VW SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O" 6VW SMILES CACTVS 3.385 "C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O" 6VW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34" 6VW SMILES "OpenEye OEToolkits" 2.0.5 "CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34" # _pdbx_chem_comp_identifier.comp_id 6VW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[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 6VW "Create component" 2016-07-06 RCSB 6VW "Initial release" 2016-09-07 RCSB 6VW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6VW _pdbx_chem_comp_synonyms.name 19-nortestosterone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##