data_9NI
# 
_chem_comp.id                                    9NI 
_chem_comp.name                                  "1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene" 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-20 
_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                     9NI 
_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        7SJC 
_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 
9NI C4  C1  C 0 1 N N N 5.079 0.077  -13.616 -0.082 -1.312 0.144  C4  9NI 1  
9NI C6  C2  C 0 1 N N N 4.668 2.070  -12.205 -2.105 0.100  -0.028 C6  9NI 2  
9NI C1  C3  C 0 1 N N N 4.767 -2.235 -12.748 2.148  -0.387 0.199  C1  9NI 3  
9NI C3  C4  C 0 1 N N N 4.721 -0.720 -12.626 0.664  -0.265 -0.037 C3  9NI 4  
9NI C2  C5  C 0 1 N N N 4.214 -2.842 -14.037 2.899  -0.058 -1.092 C2  9NI 5  
9NI C5  C6  C 0 1 N N N 5.353 1.529  -13.408 -1.566 -1.298 -0.064 C5  9NI 6  
9NI C8  C7  C 0 1 N N N 4.386 -0.201 -11.283 0.114  1.060  -0.472 C8  9NI 7  
9NI C7  C8  C 0 1 N N N 4.291 1.284  -11.229 -1.359 1.147  -0.209 C7  9NI 8  
9NI C9  C9  C 0 1 N N N 4.524 3.552  -12.144 -3.577 0.299  0.229  C9  9NI 9  
9NI C   C10 C 0 1 N N N 6.160 -2.802 -12.554 2.571  0.590  1.298  C   9NI 10 
9NI H1  H1  H 0 1 N N N 5.177 -0.336 -14.609 0.388  -2.234 0.453  H1  9NI 11 
9NI H2  H2  H 0 1 N N N 4.151 -2.633 -11.928 2.384  -1.406 0.507  H2  9NI 12 
9NI H3  H3  H 0 1 N N N 4.307 -3.937 -13.996 3.972  -0.146 -0.921 H3  9NI 13 
9NI H4  H4  H 0 1 N N N 3.154 -2.568 -14.146 2.597  -0.753 -1.875 H4  9NI 14 
9NI H5  H5  H 0 1 N N N 4.783 -2.458 -14.897 2.663  0.961  -1.400 H5  9NI 15 
9NI H6  H6  H 0 1 N N N 6.438 1.670  -13.290 -1.796 -1.745 -1.031 H6  9NI 16 
9NI H7  H7  H 0 1 N N N 5.005 2.084  -14.292 -2.042 -1.885 0.722  H7  9NI 17 
9NI H8  H8  H 0 1 N N N 3.417 -0.624 -10.978 0.622  1.855  0.075  H8  9NI 18 
9NI H9  H9  H 0 1 N N N 5.166 -0.526 -10.579 0.295  1.190  -1.539 H9  9NI 19 
9NI H10 H10 H 0 1 N N N 3.889 1.737  -10.335 -1.820 2.123  -0.170 H10 9NI 20 
9NI H11 H11 H 0 1 N N N 4.006 3.833  -11.215 -3.806 1.365  0.224  H11 9NI 21 
9NI H12 H12 H 0 1 N N N 5.520 4.018  -12.163 -4.153 -0.200 -0.550 H12 9NI 22 
9NI H13 H13 H 0 1 N N N 3.940 3.899  -13.009 -3.836 -0.123 1.200  H13 9NI 23 
9NI H14 H14 H 0 1 N N N 6.599 -2.390 -11.633 2.036  0.355  2.219  H14 9NI 24 
9NI H15 H15 H 0 1 N N N 6.102 -3.898 -12.475 3.644  0.501  1.469  H15 9NI 25 
9NI H16 H16 H 0 1 N N N 6.790 -2.530 -13.414 2.335  1.608  0.990  H16 9NI 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 
9NI C2 C1  SING N N 1  
9NI C4 C5  SING N N 2  
9NI C4 C3  DOUB N N 3  
9NI C5 C6  SING N N 4  
9NI C1 C3  SING N N 5  
9NI C1 C   SING N N 6  
9NI C3 C8  SING N N 7  
9NI C6 C9  SING N N 8  
9NI C6 C7  DOUB N N 9  
9NI C8 C7  SING N N 10 
9NI C4 H1  SING N N 11 
9NI C1 H2  SING N N 12 
9NI C2 H3  SING N N 13 
9NI C2 H4  SING N N 14 
9NI C2 H5  SING N N 15 
9NI C5 H6  SING N N 16 
9NI C5 H7  SING N N 17 
9NI C8 H8  SING N N 18 
9NI C8 H9  SING N N 19 
9NI C7 H10 SING N N 20 
9NI C9 H11 SING N N 21 
9NI C9 H12 SING N N 22 
9NI C9 H13 SING N N 23 
9NI C  H14 SING N N 24 
9NI C  H15 SING N N 25 
9NI C  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 
9NI SMILES           ACDLabs              12.01 "CC1=CCC(=CC1)C(C)C"                                           
9NI InChI            InChI                1.03  "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3" 
9NI InChIKey         InChI                1.03  YKFLAYDHMOASIY-UHFFFAOYSA-N                                    
9NI SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=CCC(=CC1)C"                                           
9NI SMILES           CACTVS               3.385 "CC(C)C1=CCC(=CC1)C"                                           
9NI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CCC(=CC1)C(C)C"                                           
9NI 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 
9NI "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene" 
9NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 1-methyl-4-propan-2-yl-cyclohexa-1,4-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 
9NI "Create component" 2021-10-20 RCSB 
9NI "Initial release"  2022-11-23 RCSB 
# 
