data_7H6 # _chem_comp.id 7H6 _chem_comp.name "(1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-25 _chem_comp.pdbx_modified_date 2019-07-19 _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 252.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7H6 _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 5TPO _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 7H6 C4 C1 C 0 1 N N S 34.317 0.728 14.275 -0.134 0.530 0.339 C4 7H6 1 7H6 C5 C2 C 0 1 N N N 35.351 1.745 13.761 1.007 1.305 0.999 C5 7H6 2 7H6 C6 C3 C 0 1 N N S 34.731 3.087 13.348 2.314 0.545 0.760 C6 7H6 3 7H6 C7 C4 C 0 1 N N N 34.302 3.427 10.774 3.808 -0.204 -1.200 C7 7H6 4 7H6 C8 C5 C 0 1 N N S 34.905 -0.731 14.229 -0.161 -0.914 0.860 C8 7H6 5 7H6 C10 C6 C 0 1 N N N 35.173 0.019 16.501 -1.979 0.325 1.916 C10 7H6 6 7H6 C13 C7 C 0 1 N N N 34.530 -3.256 13.702 0.414 -3.264 0.236 C13 7H6 7 7H6 C15 C8 C 0 1 N N N 32.898 1.015 16.389 -2.453 1.066 -0.436 C15 7H6 8 7H6 O3 O1 O 0 1 N N N 32.221 2.056 16.302 -3.290 0.195 -0.446 O3 7H6 9 7H6 O2 O2 O 0 1 N N N 32.512 -0.025 16.948 -2.385 1.944 -1.450 O2 7H6 10 7H6 C11 C9 C 0 1 N N S 34.264 1.046 15.805 -1.484 1.168 0.714 C11 7H6 11 7H6 C9 C10 C 0 1 N N N 35.042 -1.233 15.670 -1.534 -1.110 1.537 C9 7H6 12 7H6 C12 C11 C 0 1 N N N 34.157 -1.797 13.388 -0.004 -1.895 -0.303 C12 7H6 13 7H6 C14 C12 C 0 1 N N N 34.389 -1.454 11.923 -1.336 -2.024 -1.044 C14 7H6 14 7H6 C3 C13 C 0 1 N N N 32.981 0.981 13.485 0.048 0.543 -1.175 C3 7H6 15 7H6 C2 C14 C 0 1 N N N 33.207 1.674 12.156 1.459 0.173 -1.531 C2 7H6 16 7H6 O1 O3 O 0 1 N N N 33.823 3.661 14.307 3.417 1.370 1.140 O1 7H6 17 7H6 C1 C15 C 0 1 N N N 34.035 2.714 12.072 2.443 0.180 -0.690 C1 7H6 18 7H6 H1 H1 H 0 1 N N N 35.861 1.313 12.888 1.076 2.300 0.558 H1 7H6 19 7H6 H2 H2 H 0 1 N N N 36.085 1.931 14.559 0.821 1.391 2.069 H2 7H6 20 7H6 H3 H3 H 0 1 N N N 35.541 3.797 13.124 2.318 -0.364 1.361 H3 7H6 21 7H6 H4 H4 H 0 1 N N N 35.013 4.248 10.946 3.746 -0.442 -2.262 H4 7H6 22 7H6 H5 H5 H 0 1 N N N 34.728 2.719 10.048 4.498 0.627 -1.054 H5 7H6 23 7H6 H6 H6 H 0 1 N N N 33.360 3.835 10.379 4.168 -1.076 -0.654 H6 7H6 24 7H6 H7 H7 H 0 1 N N N 35.921 -0.650 13.815 0.638 -1.064 1.587 H7 7H6 25 7H6 H8 H8 H 0 1 N N N 34.835 -0.162 17.532 -1.496 0.647 2.839 H8 7H6 26 7H6 H9 H9 H 0 1 N N N 36.216 0.369 16.513 -3.063 0.384 2.009 H9 7H6 27 7H6 H10 H10 H 0 1 N N N 34.348 -3.461 14.767 0.610 -3.939 -0.597 H10 7H6 28 7H6 H11 H11 H 0 1 N N N 33.916 -3.932 13.089 1.318 -3.157 0.837 H11 7H6 29 7H6 H12 H12 H 0 1 N N N 35.594 -3.420 13.474 -0.386 -3.671 0.854 H12 7H6 30 7H6 H13 H13 H 0 1 N N N 31.635 0.105 17.289 -3.028 1.839 -2.165 H13 7H6 31 7H6 H14 H14 H 0 1 N N N 34.695 2.047 15.958 -1.346 2.209 1.005 H14 7H6 32 7H6 H15 H15 H 0 1 N N N 34.151 -1.805 15.968 -2.243 -1.556 0.839 H15 7H6 33 7H6 H16 H16 H 0 1 N N N 35.936 -1.865 15.777 -1.436 -1.727 2.429 H16 7H6 34 7H6 H17 H17 H 0 1 N N N 33.082 -1.680 13.592 0.759 -1.526 -0.989 H17 7H6 35 7H6 H18 H18 H 0 1 N N N 34.110 -0.405 11.743 -1.996 -2.694 -0.492 H18 7H6 36 7H6 H19 H19 H 0 1 N N N 35.451 -1.599 11.676 -1.803 -1.042 -1.128 H19 7H6 37 7H6 H20 H20 H 0 1 N N N 33.773 -2.111 11.291 -1.160 -2.428 -2.041 H20 7H6 38 7H6 H21 H21 H 0 1 N N N 32.322 1.610 14.102 -0.638 -0.173 -1.628 H21 7H6 39 7H6 H22 H22 H 0 1 N N N 32.494 0.012 13.298 -0.168 1.541 -1.556 H22 7H6 40 7H6 H23 H23 H 0 1 N N N 32.694 1.323 11.273 1.666 -0.116 -2.550 H23 7H6 41 7H6 H24 H24 H 0 1 N N N 34.298 3.884 15.099 4.281 0.953 1.016 H24 7H6 42 # # 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 7H6 C7 C1 SING N N 1 7H6 C14 C12 SING N N 2 7H6 C1 C2 DOUB N N 3 7H6 C1 C6 SING N N 4 7H6 C2 C3 SING N N 5 7H6 C6 C5 SING N N 6 7H6 C6 O1 SING N N 7 7H6 C12 C13 SING N N 8 7H6 C12 C8 SING N N 9 7H6 C3 C4 SING N N 10 7H6 C5 C4 SING N N 11 7H6 C8 C4 SING N N 12 7H6 C8 C9 SING N N 13 7H6 C4 C11 SING N N 14 7H6 C9 C10 SING N N 15 7H6 C11 C15 SING N N 16 7H6 C11 C10 SING N N 17 7H6 O3 C15 DOUB N N 18 7H6 C15 O2 SING N N 19 7H6 C5 H1 SING N N 20 7H6 C5 H2 SING N N 21 7H6 C6 H3 SING N N 22 7H6 C7 H4 SING N N 23 7H6 C7 H5 SING N N 24 7H6 C7 H6 SING N N 25 7H6 C8 H7 SING N N 26 7H6 C10 H8 SING N N 27 7H6 C10 H9 SING N N 28 7H6 C13 H10 SING N N 29 7H6 C13 H11 SING N N 30 7H6 C13 H12 SING N N 31 7H6 O2 H13 SING N N 32 7H6 C11 H14 SING N N 33 7H6 C9 H15 SING N N 34 7H6 C9 H16 SING N N 35 7H6 C12 H17 SING N N 36 7H6 C14 H18 SING N N 37 7H6 C14 H19 SING N N 38 7H6 C14 H20 SING N N 39 7H6 C3 H21 SING N N 40 7H6 C3 H22 SING N N 41 7H6 C2 H23 SING N N 42 7H6 O1 H24 SING N N 43 # # 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 7H6 SMILES ACDLabs 12.01 "C12(C(CCC1C(C)C)C(O)=O)CC(O)C(C)=CC2" 7H6 InChI InChI 1.03 "InChI=1S/C15H24O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-13,16H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1" 7H6 InChIKey InChI 1.03 ZIOMQRRFPWLXDN-XFMPKHEZSA-N 7H6 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1CC[C@H](C(O)=O)[C@]12CC=C(C)[C@@H](O)C2" 7H6 SMILES CACTVS 3.385 "CC(C)[CH]1CC[CH](C(O)=O)[C]12CC=C(C)[CH](O)C2" 7H6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC[C@]2(C[C@@H]1O)[C@@H](CC[C@@H]2C(=O)O)C(C)C" 7H6 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CCC2(CC1O)C(CCC2C(=O)O)C(C)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 7H6 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid" 7H6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},4~{S},5~{S},9~{S})-8-methyl-9-oxidanyl-1-propan-2-yl-spiro[4.5]dec-7-ene-4-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7H6 "Create component" 2016-10-25 RCSB 7H6 "Initial release" 2019-07-24 RCSB ##