data_9IU
# 
_chem_comp.id                                    9IU 
_chem_comp.name                                  "(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "S-(-)-limonene" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-18 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        136.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9IU 
_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        7SJH 
_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 
9IU C4  C1  C 0 1 N N N 4.651 -0.211 -11.584 0.035  -1.157 0.451  C4  9IU 1  
9IU C2  C2  C 0 1 N N N 4.670 -2.509 -14.399 3.016  -0.231 -1.111 C2  9IU 2  
9IU C6  C3  C 0 1 N N N 4.602 2.246  -12.180 -2.092 0.034  -0.032 C6  9IU 3  
9IU C5  C4  C 0 1 N N N 4.030 1.150  -11.362 -1.427 -1.310 0.025  C5  9IU 4  
9IU C8  C5  C 0 1 N N N 5.426 1.999  -13.159 -1.452 1.159  -0.073 C8  9IU 5  
9IU C1  C6  C 0 1 N N N 5.209 -1.865 -13.401 2.162  -0.016 -0.141 C1  9IU 6  
9IU C   C7  C 0 1 N N N 6.090 -2.517 -12.514 2.661  0.286  1.249  C   9IU 7  
9IU C3  C8  C 0 1 N N S 4.827 -0.438 -13.065 0.681  -0.068 -0.415 C3  9IU 8  
9IU C9  C9  C 0 1 N N N 5.783 0.620  -13.611 0.044  1.276  -0.059 C9  9IU 9  
9IU C7  C10 C 0 1 N N N 4.215 3.633  -11.790 -3.598 0.077  -0.042 C7  9IU 10 
9IU H1  H1  H 0 1 N N N 3.993 -0.988 -11.168 0.083  -0.866 1.501  H1  9IU 11 
9IU H2  H2  H 0 1 N N N 5.631 -0.254 -11.086 0.559  -2.102 0.309  H2  9IU 12 
9IU H3  H3  H 0 1 N N N 4.897 -3.554 -14.553 4.077  -0.194 -0.914 H3  9IU 13 
9IU H4  H4  H 0 1 N N N 3.997 -1.998 -15.071 2.659  -0.447 -2.107 H4  9IU 14 
9IU H5  H5  H 0 1 N N N 4.159 1.414  -10.302 -1.469 -1.776 -0.959 H5  9IU 15 
9IU H6  H6  H 0 1 N N N 2.957 1.076  -11.594 -1.949 -1.941 0.745  H6  9IU 16 
9IU H7  H7  H 0 1 N N N 5.875 2.837  -13.672 -2.031 2.069  -0.121 H7  9IU 17 
9IU H8  H8  H 0 1 N N N 6.433 -1.806 -11.748 2.786  1.362  1.365  H8  9IU 18 
9IU H9  H9  H 0 1 N N N 5.568 -3.355 -12.029 1.939  -0.077 1.980  H9  9IU 19 
9IU H10 H10 H 0 1 N N N 6.957 -2.899 -13.073 3.619  -0.210 1.407  H10 9IU 20 
9IU H11 H11 H 0 1 N N N 3.850 -0.252 -13.534 0.512  -0.290 -1.469 H11 9IU 21 
9IU H12 H12 H 0 1 N N N 5.753 0.590  -14.710 0.354  2.027  -0.785 H12 9IU 22 
9IU H13 H13 H 0 1 N N N 6.801 0.388  -13.266 0.373  1.580  0.935  H13 9IU 23 
9IU H14 H14 H 0 1 N N N 3.514 3.594  -10.943 -3.967 0.129  0.982  H14 9IU 24 
9IU H15 H15 H 0 1 N N N 5.114 4.195  -11.496 -3.933 0.956  -0.593 H15 9IU 25 
9IU H16 H16 H 0 1 N N N 3.732 4.132  -12.643 -3.984 -0.822 -0.523 H16 9IU 26 
# 
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 
9IU C2 C1  DOUB N N 1  
9IU C9 C8  SING N N 2  
9IU C9 C3  SING N N 3  
9IU C1 C3  SING N N 4  
9IU C1 C   SING N N 5  
9IU C8 C6  DOUB N N 6  
9IU C3 C4  SING N N 7  
9IU C6 C7  SING N N 8  
9IU C6 C5  SING N N 9  
9IU C4 C5  SING N N 10 
9IU C4 H1  SING N N 11 
9IU C4 H2  SING N N 12 
9IU C2 H3  SING N N 13 
9IU C2 H4  SING N N 14 
9IU C5 H5  SING N N 15 
9IU C5 H6  SING N N 16 
9IU C8 H7  SING N N 17 
9IU C  H8  SING N N 18 
9IU C  H9  SING N N 19 
9IU C  H10 SING N N 20 
9IU C3 H11 SING N N 21 
9IU C9 H12 SING N N 22 
9IU C9 H13 SING N N 23 
9IU C7 H14 SING N N 24 
9IU C7 H15 SING N N 25 
9IU C7 H16 SING N N 26 
# 
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 
9IU SMILES           ACDLabs              12.01 "CC1=CCC(CC1)C(C)=C"                                                       
9IU InChI            InChI                1.03  "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1" 
9IU InChIKey         InChI                1.03  XMGQYMWWDOXHJM-SNVBAGLBSA-N                                                
9IU SMILES_CANONICAL CACTVS               3.385 "CC(=C)[C@H]1CCC(=CC1)C"                                                   
9IU SMILES           CACTVS               3.385 "CC(=C)[CH]1CCC(=CC1)C"                                                    
9IU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC[C@H](CC1)C(=C)C"                                                   
9IU SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CCC(CC1)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 
9IU "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" 
9IU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-1-methyl-4-prop-1-en-2-yl-cyclohexene"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9IU "Create component" 2021-10-18 RCSB 
9IU "Initial release"  2022-11-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      9IU 
_pdbx_chem_comp_synonyms.name         "S-(-)-limonene" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
