data_NOE
# 
_chem_comp.id                                    NOE 
_chem_comp.name                                  NITROSOETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        59.067 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOE 
_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        ? 
_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 
NOE C1   C1   C 0 1 N N N 17.091 26.029 16.817 0.610  0.064  0.560  C1   NOE 1 
NOE C2   C2   C 0 1 N N N 18.324 25.337 17.142 -0.365 0.074  1.738  C2   NOE 2 
NOE N    N    N 0 1 N N N 17.365 27.458 16.668 -0.067 -0.451 -0.631 N    NOE 3 
NOE O1   O1   O 0 1 N N N 18.017 27.907 17.615 -0.163 0.244  -1.626 O1   NOE 4 
NOE HC11 1HC1 H 0 0 N N N 16.588 25.598 15.919 0.959  1.079  0.369  HC11 NOE 5 
NOE HC12 2HC1 H 0 0 N N N 16.284 25.828 17.560 1.461  -0.573 0.798  HC12 NOE 6 
NOE HC21 1HC2 H 0 0 N N N 18.115 24.247 17.255 0.138  0.457  2.624  HC21 NOE 7 
NOE HC22 2HC2 H 0 0 N N N 19.130 25.537 16.398 -1.216 0.712  1.499  HC22 NOE 8 
NOE HC23 3HC2 H 0 0 N N N 18.826 25.767 18.039 -0.714 -0.940 1.929  HC23 NOE 9 
# 
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 
NOE C1 C2   SING N N 1 
NOE C1 N    SING N N 2 
NOE C1 HC11 SING N N 3 
NOE C1 HC12 SING N N 4 
NOE C2 HC21 SING N N 5 
NOE C2 HC22 SING N N 6 
NOE C2 HC23 SING N N 7 
NOE N  O1   DOUB N N 8 
# 
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 
NOE SMILES           ACDLabs              10.04 O=NCC                            
NOE InChI            InChI                1.02b InChI=1/C2H5NO/c1-2-3-4/h2H2,1H3 
NOE InChIKey         InChI                1.02b IFYCAQIXDKZDTB-UHFFFAOYAE        
NOE SMILES_CANONICAL CACTVS               3.341 CCN=O                            
NOE SMILES           CACTVS               3.341 CCN=O                            
NOE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN=O                            
NOE SMILES           "OpenEye OEToolkits" 1.5.0 CCN=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 
NOE "SYSTEMATIC NAME" ACDLabs              10.04 nitrosoethane 
NOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 nitrosoethane 
# 
