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 
# 
