data_NSM
# 
_chem_comp.id                                    NSM 
_chem_comp.name                                  NITROSOMETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H3 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        45.041 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NSM 
_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 
NSM O1  O1  O 0 1 N N N -0.019 5.766 17.667 -1.497 2.284 0.589 O1  NSM 1 
NSM N   N   N 0 1 N N N -0.387 5.103 16.716 -0.355 2.066 0.142 N   NSM 2 
NSM C1  C1  C 0 1 N N N -0.503 3.635 16.799 0.238  0.839 0.659 C1  NSM 3 
NSM H11 1H1 H 0 1 N N N -0.532 3.211 15.784 1.324  0.944 0.722 H11 NSM 4 
NSM H12 2H1 H 0 1 N N N 0.364  3.229 17.341 -0.000 0.000 0.000 H12 NSM 5 
NSM H13 3H1 H 0 1 N N N -1.427 3.370 17.333 -0.155 0.627 1.657 H13 NSM 6 
# 
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 
NSM O1 N   DOUB N N 1 
NSM N  C1  SING N N 2 
NSM C1 H11 SING N N 3 
NSM C1 H12 SING N N 4 
NSM C1 H13 SING N N 5 
# 
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 
NSM SMILES           ACDLabs              10.04 O=NC                      
NSM InChI            InChI                1.02b InChI=1/CH3NO/c1-2-3/h1H3 
NSM InChIKey         InChI                1.02b IMHRONYAKYWGCC-UHFFFAOYAQ 
NSM SMILES_CANONICAL CACTVS               3.341 CN=O                      
NSM SMILES           CACTVS               3.341 CN=O                      
NSM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN=O                      
NSM SMILES           "OpenEye OEToolkits" 1.5.0 CN=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 
NSM "SYSTEMATIC NAME" ACDLabs              10.04 nitrosomethane 
NSM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 nitrosomethane 
# 
