data_650 # _chem_comp.id 650 _chem_comp.name Beta-Myrcene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-26 _chem_comp.pdbx_modified_date 2016-04-22 _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 138.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 650 _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 5HSS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 650 C1 C1 C 0 1 N N N 72.254 50.468 98.694 2.767 -0.138 -0.047 C1 650 1 650 C2 C2 C 0 1 N N N 71.391 49.571 99.193 1.827 0.774 -0.010 C2 650 2 650 C3 C3 C 0 1 N N N 70.288 48.966 98.365 0.433 0.439 -0.474 C3 650 3 650 C4 C4 C 0 1 N N N 69.217 48.587 99.358 -0.555 0.675 0.670 C4 650 4 650 C5 C5 C 0 1 N N N 68.139 47.776 98.688 -1.950 0.340 0.207 C5 650 5 650 C6 C6 C 0 1 N N N 67.618 48.074 97.299 -2.770 1.373 -0.522 C6 650 6 650 C7 C7 C 0 1 N N N 67.667 46.713 99.338 -2.449 -0.849 0.437 C7 650 7 650 C8 C8 C 0 1 N N N 66.733 45.961 98.731 -3.843 -1.184 -0.026 C8 650 8 650 C9 C9 C 0 1 N N N 73.310 51.026 99.609 4.189 0.231 0.288 C9 650 9 650 C C10 C 0 1 N N N 72.186 50.923 97.256 2.424 -1.557 -0.420 C 650 10 650 H1 H1 H 0 1 N N N 71.491 49.272 100.226 2.052 1.766 0.353 H1 650 11 650 H2 H2 H 0 1 N N N 69.902 49.699 97.641 0.169 1.075 -1.319 H2 650 12 650 H3 H3 H 0 1 N N N 70.650 48.076 97.829 0.393 -0.606 -0.779 H3 650 13 650 H4 H4 H 0 1 N N N 69.667 47.993 100.167 -0.291 0.040 1.516 H4 650 14 650 H5 H5 H 0 1 N N N 68.773 49.502 99.778 -0.515 1.721 0.975 H5 650 15 650 H6 H6 H 0 1 N N N 68.108 48.978 96.909 -3.345 1.955 0.198 H6 650 16 650 H7 H7 H 0 1 N N N 67.836 47.224 96.636 -2.108 2.037 -1.078 H7 650 17 650 H8 H8 H 0 1 N N N 66.531 48.236 97.342 -3.450 0.876 -1.214 H8 650 18 650 H9 H9 H 0 1 N N N 68.025 46.463 100.326 -1.861 -1.589 0.960 H9 650 19 650 H10 H10 H 0 1 N N N 66.447 45.128 99.390 -4.082 -2.210 0.254 H10 650 20 650 H11 H11 H 0 1 N N N 65.848 46.578 98.516 -4.555 -0.504 0.442 H11 650 21 650 H12 H12 H 0 1 N N N 67.139 45.561 97.790 -3.900 -1.080 -1.110 H12 650 22 650 H13 H13 H 0 1 N N N 73.202 50.580 100.609 4.356 0.098 1.357 H13 650 23 650 H14 H14 H 0 1 N N N 74.306 50.789 99.207 4.872 -0.410 -0.269 H14 650 24 650 H15 H15 H 0 1 N N N 73.194 52.118 99.680 4.367 1.272 0.019 H15 650 25 650 H16 H16 H 0 1 N N N 72.984 51.656 97.065 2.424 -1.658 -1.506 H16 650 26 650 H17 H17 H 0 1 N N N 72.317 50.057 96.591 3.164 -2.234 0.007 H17 650 27 650 H18 H18 H 0 1 N N N 71.208 51.388 97.064 1.437 -1.807 -0.032 H18 650 28 # 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 650 C C1 SING N N 1 650 C6 C5 SING N N 2 650 C3 C2 SING N N 3 650 C3 C4 SING N N 4 650 C5 C7 DOUB N E 5 650 C5 C4 SING N N 6 650 C1 C2 DOUB N N 7 650 C1 C9 SING N N 8 650 C8 C7 SING N N 9 650 C2 H1 SING N N 10 650 C3 H2 SING N N 11 650 C3 H3 SING N N 12 650 C4 H4 SING N N 13 650 C4 H5 SING N N 14 650 C6 H6 SING N N 15 650 C6 H7 SING N N 16 650 C6 H8 SING N N 17 650 C7 H9 SING N N 18 650 C8 H10 SING N N 19 650 C8 H11 SING N N 20 650 C8 H12 SING N N 21 650 C9 H13 SING N N 22 650 C9 H14 SING N N 23 650 C9 H15 SING N N 24 650 C H16 SING N N 25 650 C H17 SING N N 26 650 C H18 SING N N 27 # 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 650 SMILES ACDLabs 12.01 "C(=[C@H]CCC(=[C@H]C)C)(C)C" 650 InChI InChI 1.03 "InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+" 650 InChIKey InChI 1.03 MZPDTOMKQCMETI-BJMVGYQFSA-N 650 SMILES_CANONICAL CACTVS 3.385 "C/C=C(C)/CCC=C(C)C" 650 SMILES CACTVS 3.385 "CC=C(C)CCC=C(C)C" 650 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C/C=C(\C)/CCC=C(C)C" 650 SMILES "OpenEye OEToolkits" 2.0.4 "CC=C(C)CCC=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 650 "SYSTEMATIC NAME" ACDLabs 12.01 "(6E)-2,6-dimethylocta-2,6-diene" 650 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(6~{E})-2,6-dimethylocta-2,6-diene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 650 "Create component" 2016-01-26 EBI 650 "Initial release" 2016-04-27 RCSB #