data_XEP
# 
_chem_comp.id                                    XEP 
_chem_comp.name                                  2-nitrosopropane 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-12-14 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        73.094 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XEP 
_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        7KYI 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XEP C1 C1 C 0 1 N N N N N N 113.598 28.659 -8.236 -1.212 1.249  -0.043 C1 XEP 1  
XEP C2 C2 C 0 1 N N N N N N 114.211 27.808 -7.173 -0.405 -0.000 0.317  C2 XEP 2  
XEP C3 C3 C 0 1 N N N N N N 114.051 26.311 -7.388 -1.212 -1.249 -0.043 C3 XEP 3  
XEP N1 N1 N 0 1 N N N N N N 113.512 28.348 -6.021 0.855  0.000  -0.431 N1 XEP 4  
XEP O1 O1 O 0 1 N N N N N N 114.404 28.894 -5.316 1.917  -0.000 0.164  O1 XEP 5  
XEP H1 H1 H 0 1 N N N N N N 113.763 29.720 -7.997 -0.637 2.139  0.214  H1 XEP 6  
XEP H2 H2 H 0 1 N N N N N N 114.062 28.425 -9.206 -1.424 1.249  -1.112 H2 XEP 7  
XEP H3 H3 H 0 1 N N N N N N 112.518 28.458 -8.288 -2.149 1.249  0.514  H3 XEP 8  
XEP H4 H4 H 0 1 N N N N N N 115.283 28.042 -7.099 -0.192 -0.000 1.386  H4 XEP 9  
XEP H5 H5 H 0 1 N N N N N N 114.531 25.768 -6.560 -1.424 -1.249 -1.112 H5 XEP 10 
XEP H6 H6 H 0 1 N N N N N N 112.981 26.058 -7.421 -0.637 -2.139 0.214  H6 XEP 11 
XEP H7 H7 H 0 1 N N N N N N 114.525 26.024 -8.338 -2.149 -1.249 0.514  H7 XEP 12 
# 
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 
XEP C1 C2 SING N N 1  
XEP C3 C2 SING N N 2  
XEP C2 N1 SING N N 3  
XEP N1 O1 DOUB N N 4  
XEP C1 H1 SING N N 5  
XEP C1 H2 SING N N 6  
XEP C1 H3 SING N N 7  
XEP C2 H4 SING N N 8  
XEP C3 H5 SING N N 9  
XEP C3 H6 SING N N 10 
XEP C3 H7 SING N N 11 
# 
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 
XEP SMILES           ACDLabs              12.01 "CC(N=O)C"                             
XEP InChI            InChI                1.03  "InChI=1S/C3H7NO/c1-3(2)4-5/h3H,1-2H3" 
XEP InChIKey         InChI                1.03  NDEOFSCLJFPNSR-UHFFFAOYSA-N            
XEP SMILES_CANONICAL CACTVS               3.385 "CC(C)N=O"                             
XEP SMILES           CACTVS               3.385 "CC(C)N=O"                             
XEP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N=O"                             
XEP SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)N=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 
XEP "SYSTEMATIC NAME" ACDLabs              12.01 2-nitrosopropane 
XEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-nitrosopropane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XEP "Create component" 2020-12-14 RCSB 
XEP "Initial release"  2023-11-08 RCSB 
# 
