data_NYH
# 
_chem_comp.id                                    NYH 
_chem_comp.name                                  1-nitrocyclohexene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-28 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        127.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYH 
_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        3F03 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NYH C1A  C1A  C 0  1 N N N 20.410 9.851  19.490 -0.235 0.012  0.003  C1A  NYH 1  
NYH N1A  N1A  N 1  1 N N N 19.676 9.086  20.302 -1.715 0.011  0.013  N1A  NYH 2  
NYH O1N  O1N  O 0  1 N N N 19.314 7.889  19.940 -2.325 1.064  -0.040 O1N  NYH 3  
NYH O2N  O2N  O -1 1 N N N 19.177 9.591  21.392 -2.322 -1.043 0.075  O2N  NYH 4  
NYH C2A  C2A  C 0  1 N N N 20.954 9.312  18.379 0.371  1.154  -0.063 C2A  NYH 5  
NYH C3A  C3A  C 0  1 N N N 21.803 10.119 17.399 1.863  1.314  -0.091 C3A  NYH 6  
NYH C4A  C4A  C 0  1 N N N 21.649 11.618 17.621 2.540  0.029  0.388  C4A  NYH 7  
NYH C5A  C5A  C 0  1 N N N 21.765 11.939 19.104 1.927  -1.155 -0.371 C5A  NYH 8  
NYH C6A  C6A  C 0  1 N N N 20.601 11.315 19.840 0.471  -1.310 0.076  C6A  NYH 9  
NYH H2A  H2A  H 0  1 N N N 20.782 8.266  18.174 -0.235 2.047  -0.100 H2A  NYH 10 
NYH H3A  H3A  H 0  1 N N N 22.860 9.848  17.541 2.184  1.533  -1.110 H3A  NYH 11 
NYH H3AA H3AA H 0  0 N N N 21.465 9.886  16.378 2.150  2.139  0.561  H3AA NYH 12 
NYH H4A  H4A  H 0  1 N N N 22.439 12.150 17.071 3.610  0.080  0.185  H4A  NYH 13 
NYH H4AA H4AA H 0  0 N N N 20.661 11.937 17.258 2.374  -0.096 1.458  H4AA NYH 14 
NYH H5A  H5A  H 0  1 N N N 22.709 11.533 19.496 1.967  -0.962 -1.443 H5A  NYH 15 
NYH H5AA H5AA H 0  0 N N N 21.752 13.029 19.248 2.480  -2.065 -0.138 H5AA NYH 16 
NYH H6A  H6A  H 0  1 N N N 19.685 11.860 19.569 0.441  -1.679 1.102  H6A  NYH 17 
NYH H6AA H6AA H 0  0 N N N 20.812 11.378 20.918 -0.032 -2.024 -0.576 H6AA NYH 18 
# 
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 
NYH C1A N1A  SING N N 1  
NYH C1A C2A  DOUB N N 2  
NYH C1A C6A  SING N N 3  
NYH N1A O1N  DOUB N N 4  
NYH N1A O2N  SING N N 5  
NYH C2A C3A  SING N N 6  
NYH C3A C4A  SING N N 7  
NYH C4A C5A  SING N N 8  
NYH C5A C6A  SING N N 9  
NYH C2A H2A  SING N N 10 
NYH C3A H3A  SING N N 11 
NYH C3A H3AA SING N N 12 
NYH C4A H4A  SING N N 13 
NYH C4A H4AA SING N N 14 
NYH C5A H5A  SING N N 15 
NYH C5A H5AA SING N N 16 
NYH C6A H6A  SING N N 17 
NYH C6A H6AA SING N N 18 
# 
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 
NYH SMILES           ACDLabs              10.04 [O-][N+](=O)C1=CCCCC1                            
NYH InChI            InChI                1.02b InChI=1/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2 
NYH InChIKey         InChI                1.02b DJBRXNRKYAWTBL-UHFFFAOYAX                        
NYH SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)C1=CCCCC1                            
NYH SMILES           CACTVS               3.341 [O-][N+](=O)C1=CCCCC1                            
NYH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(=CC1)[N+](=O)[O-]                          
NYH SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(=CC1)[N+](=O)[O-]                          
# 
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 
NYH "SYSTEMATIC NAME" ACDLabs              10.04 1-nitrocyclohexene 
NYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-nitrocyclohexene 
# 
