data_CYI
# 
_chem_comp.id                                    CYI 
_chem_comp.name                                  "CYCLOHEXYL ISOCYANIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        109.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CYI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2CZ6 
_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 
CYI C1  C1  C 0  1 N N N 107.065 24.528 20.161 2.178  0.000  0.368  C1  CYI 1  
CYI C2  C2  C 0  1 N N N 108.285 24.458 19.235 1.508  1.249  -0.208 C2  CYI 2  
CYI C3  C3  C 0  1 N N N 108.899 23.060 19.178 0.024  1.249  0.164  C3  CYI 3  
CYI C4  C4  C 0  1 N N N 107.877 21.930 18.934 -0.647 0.000  -0.411 C4  CYI 4  
CYI C5  C5  C 0  1 N N N 106.641 22.063 19.838 0.024  -1.249 0.164  C5  CYI 5  
CYI C6  C6  C 0  1 N N N 106.029 23.459 19.817 1.508  -1.249 -0.208 C6  CYI 6  
CYI N   N   N 1  1 N N N 108.603 20.701 19.755 -2.034 0.000  -0.063 N   CYI 7  
CYI C   C   C -1 1 N N N 109.075 19.745 20.306 -3.135 0.000  0.213  C   CYI 8  
CYI H11 1H1 H 0  1 N N N 106.613 25.547 20.160 3.235  0.000  0.103  H11 CYI 9  
CYI H12 2H1 H 0  1 N N N 107.366 24.472 21.233 2.075  0.000  1.453  H12 CYI 10 
CYI H21 1H2 H 0  1 N N N 109.048 25.220 19.519 1.610  1.249  -1.293 H21 CYI 11 
CYI H22 2H2 H 0  1 N N N 108.034 24.828 18.213 1.985  2.139  0.202  H22 CYI 12 
CYI H31 1H3 H 0  1 N N N 109.493 22.857 20.100 -0.454 2.139  -0.246 H31 CYI 13 
CYI H32 2H3 H 0  1 N N N 109.712 23.022 18.416 -0.079 1.249  1.250  H32 CYI 14 
CYI H4  H4  H 0  1 N N N 107.617 21.867 17.852 -0.544 0.000  -1.496 H4  CYI 15 
CYI H51 1H5 H 0  1 N N N 106.877 21.749 20.882 -0.079 -1.249 1.250  H51 CYI 16 
CYI H52 2H5 H 0  1 N N N 105.878 21.291 19.583 -0.454 -2.139 -0.246 H52 CYI 17 
CYI H61 1H6 H 0  1 N N N 105.531 23.672 18.843 1.610  -1.249 -1.293 H61 CYI 18 
CYI H62 2H6 H 0  1 N N N 105.138 23.524 20.484 1.985  -2.139 0.202  H62 CYI 19 
# 
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 
CYI C1 C2  SING N N 1  
CYI C1 C6  SING N N 2  
CYI C1 H11 SING N N 3  
CYI C1 H12 SING N N 4  
CYI C2 C3  SING N N 5  
CYI C2 H21 SING N N 6  
CYI C2 H22 SING N N 7  
CYI C3 C4  SING N N 8  
CYI C3 H31 SING N N 9  
CYI C3 H32 SING N N 10 
CYI C4 C5  SING N N 11 
CYI C4 N   SING N N 12 
CYI C4 H4  SING N N 13 
CYI C5 C6  SING N N 14 
CYI C5 H51 SING N N 15 
CYI C5 H52 SING N N 16 
CYI C6 H61 SING N N 17 
CYI C6 H62 SING N N 18 
CYI N  C   TRIP N N 19 
# 
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 
CYI SMILES           ACDLabs              10.04 isocyanocyclohexane                          
CYI SMILES_CANONICAL CACTVS               3.341 "[C-]#[N+]C1CCCCC1"                          
CYI SMILES           CACTVS               3.341 "[C-]#[N+]C1CCCCC1"                          
CYI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C-]#[N+]C1CCCCC1"                          
CYI SMILES           "OpenEye OEToolkits" 1.5.0 "[C-]#[N+]C1CCCCC1"                          
CYI InChI            InChI                1.03  InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 
CYI InChIKey         InChI                1.03  XYZMOVWWVXBHDP-UHFFFAOYSA-N                  
# 
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 
CYI "SYSTEMATIC NAME" ACDLabs              10.04 "cyclohexyl isocyanide" 
CYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 isocyanocyclohexane     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CYI "Create component"  2005-07-15 RCSB 
CYI "Modify descriptor" 2011-06-04 RCSB 
#