data_6BW # _chem_comp.id 6BW _chem_comp.name "(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-04 _chem_comp.pdbx_modified_date 2016-09-30 _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 204.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BW _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 5IKH _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 6BW C01 C1 C 0 1 N N N -9.815 44.217 -10.686 3.496 -0.626 0.322 C01 6BW 1 6BW C02 C2 C 0 1 N N N -9.630 42.728 -10.490 2.375 -1.613 0.182 C02 6BW 2 6BW C03 C3 C 0 1 N N N -10.182 41.863 -11.366 1.129 -1.282 0.058 C03 6BW 3 6BW C04 C4 C 0 1 N N S -10.980 42.365 -12.557 0.641 0.135 0.029 C04 6BW 4 6BW C05 C5 C 0 1 N N N -12.223 41.678 -13.102 -0.643 0.269 0.863 C05 6BW 5 6BW C06 C6 C 0 1 N N R -12.018 41.504 -14.623 -1.746 0.748 -0.104 C06 6BW 6 6BW C07 C7 C 0 1 N N N -12.850 40.408 -15.328 -3.061 0.091 0.230 C07 6BW 7 6BW C08 C8 C 0 1 N N N -12.582 39.106 -15.108 -4.095 0.826 0.560 C08 6BW 8 6BW C09 C9 C 0 1 N N N -13.750 40.802 -16.475 -3.186 -1.410 0.186 C09 6BW 9 6BW C10 C10 C 0 1 N N N -9.907 42.218 -13.620 0.278 0.534 -1.414 C10 6BW 10 6BW C11 C11 C 0 1 N N N -10.487 41.346 -14.713 -1.250 0.296 -1.500 C11 6BW 11 6BW C12 C12 C 0 1 N N R -11.683 43.695 -12.304 1.710 1.086 0.568 C12 6BW 12 6BW C13 C13 C 0 1 N N N -11.319 44.713 -13.368 1.310 2.532 0.269 C13 6BW 13 6BW C14 C14 C 0 1 N N N -11.307 44.273 -10.956 3.039 0.763 -0.126 C14 6BW 14 6BW C15 C15 C 0 1 N N N -9.998 40.376 -11.159 0.110 -2.385 -0.063 C15 6BW 15 6BW H1 H1 H 0 1 N N N -9.233 44.590 -11.541 3.811 -0.583 1.365 H1 6BW 16 6BW H2 H2 H 0 1 N N N -9.544 44.783 -9.783 4.337 -0.944 -0.295 H2 6BW 17 6BW H3 H3 H 0 1 N N N -9.058 42.359 -9.652 2.622 -2.665 0.183 H3 6BW 18 6BW H4 H4 H 0 1 N N N -13.111 42.298 -12.910 -0.913 -0.696 1.291 H4 6BW 19 6BW H5 H5 H 0 1 N N N -12.351 40.696 -12.624 -0.497 1.002 1.657 H5 6BW 20 6BW H6 H6 H 0 1 N N N -12.275 42.463 -15.097 -1.842 1.833 -0.066 H6 6BW 21 6BW H7 H7 H 0 1 N N N -11.784 38.825 -14.437 -5.037 0.355 0.799 H7 6BW 22 6BW H8 H8 H 0 1 N N N -13.166 38.344 -15.602 -4.005 1.901 0.592 H8 6BW 23 6BW H9 H9 H 0 1 N N N -13.854 41.897 -16.500 -3.494 -1.719 -0.813 H9 6BW 24 6BW H10 H10 H 0 1 N N N -13.311 40.454 -17.422 -2.224 -1.862 0.426 H10 6BW 25 6BW H11 H11 H 0 1 N N N -14.740 40.342 -16.339 -3.932 -1.734 0.912 H11 6BW 26 6BW H12 H12 H 0 1 N N N -9.013 41.742 -13.191 0.511 1.584 -1.590 H12 6BW 27 6BW H13 H13 H 0 1 N N N -9.639 43.205 -14.026 0.805 -0.098 -2.129 H13 6BW 28 6BW H14 H14 H 0 1 N N N -10.202 40.295 -14.554 -1.468 -0.760 -1.664 H14 6BW 29 6BW H15 H15 H 0 1 N N N -10.127 41.679 -15.698 -1.694 0.909 -2.284 H15 6BW 30 6BW H16 H16 H 0 1 N N N -12.770 43.529 -12.329 1.814 0.949 1.644 H16 6BW 31 6BW H17 H17 H 0 1 N N N -11.838 45.661 -13.162 0.290 2.706 0.611 H17 6BW 32 6BW H18 H18 H 0 1 N N N -10.232 44.881 -13.358 1.987 3.211 0.788 H18 6BW 33 6BW H19 H19 H 0 1 N N N -11.623 44.336 -14.356 1.369 2.711 -0.805 H19 6BW 34 6BW H20 H20 H 0 1 N N N -11.631 45.324 -10.922 3.788 1.504 0.154 H20 6BW 35 6BW H21 H21 H 0 1 N N N -11.827 43.703 -10.172 2.899 0.771 -1.207 H21 6BW 36 6BW H22 H22 H 0 1 N N N -9.398 40.203 -10.253 0.614 -3.351 -0.025 H22 6BW 37 6BW H23 H23 H 0 1 N N N -10.982 39.897 -11.044 -0.601 -2.315 0.760 H23 6BW 38 6BW H24 H24 H 0 1 N N N -9.481 39.946 -12.029 -0.419 -2.288 -1.010 H24 6BW 39 # 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 6BW C09 C07 SING N N 1 6BW C07 C08 DOUB N N 2 6BW C07 C06 SING N N 3 6BW C11 C06 SING N N 4 6BW C11 C10 SING N N 5 6BW C06 C05 SING N N 6 6BW C10 C04 SING N N 7 6BW C13 C12 SING N N 8 6BW C05 C04 SING N N 9 6BW C04 C12 SING N N 10 6BW C04 C03 SING N N 11 6BW C12 C14 SING N N 12 6BW C03 C15 SING N N 13 6BW C03 C02 DOUB N N 14 6BW C14 C01 SING N N 15 6BW C01 C02 SING N N 16 6BW C01 H1 SING N N 17 6BW C01 H2 SING N N 18 6BW C02 H3 SING N N 19 6BW C05 H4 SING N N 20 6BW C05 H5 SING N N 21 6BW C06 H6 SING N N 22 6BW C08 H7 SING N N 23 6BW C08 H8 SING N N 24 6BW C09 H9 SING N N 25 6BW C09 H10 SING N N 26 6BW C09 H11 SING N N 27 6BW C10 H12 SING N N 28 6BW C10 H13 SING N N 29 6BW C11 H14 SING N N 30 6BW C11 H15 SING N N 31 6BW C12 H16 SING N N 32 6BW C13 H17 SING N N 33 6BW C13 H18 SING N N 34 6BW C13 H19 SING N N 35 6BW C14 H20 SING N N 36 6BW C14 H21 SING N N 37 6BW C15 H22 SING N N 38 6BW C15 H23 SING N N 39 6BW C15 H24 SING N N 40 # 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 6BW SMILES ACDLabs 12.01 "C1C=C(C)C2(C(C1)C)CC(\C(=C)C)CC2" 6BW InChI InChI 1.03 "InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1" 6BW InChIKey InChI 1.03 WEZDOYDDKIHCLM-RBSFLKMASA-N 6BW SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCC=C(C)[C@]12CC[C@H](C2)C(C)=C" 6BW SMILES CACTVS 3.385 "C[CH]1CCC=C(C)[C]12CC[CH](C2)C(C)=C" 6BW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C" 6BW SMILES "OpenEye OEToolkits" 2.0.4 "CC1CCC=C(C12CCC(C2)C(=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 6BW "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene" 6BW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{R},5~{S},6~{R})-6,10-dimethyl-3-prop-1-en-2-yl-spiro[4.5]dec-9-ene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6BW "Create component" 2016-03-04 RCSB 6BW "Initial release" 2016-10-05 RCSB #