data_BXO
#

_chem_comp.id                                   BXO
_chem_comp.name                                 "(1Z)-butanal oxime"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H9 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        n-Butyraldoxime
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-03-31
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       87.120
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BXO
_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       ?
_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
BXO  C4   C4   C  0  1  N  N  N  67.884  19.258  54.355   2.786   0.543  -0.006  C4   BXO   1  
BXO  C3   C3   C  0  1  N  N  N  67.501  20.674  54.734   1.611  -0.345   0.407  C3   BXO   2  
BXO  C2   C2   C  0  1  N  N  N  68.724  21.510  55.117   0.423  -0.083  -0.520  C2   BXO   3  
BXO  C1   C1   C  0  1  N  N  N  69.167  21.174  56.540  -0.735  -0.958  -0.113  C1   BXO   4  
BXO  N1   N1   N  0  1  N  N  N  70.320  21.420  57.044  -1.871  -0.433   0.151  N1   BXO   5  
BXO  O1   O1   O  0  1  N  N  N  71.275  22.061  56.238  -2.041   0.970   0.062  O1   BXO   6  
BXO  H4   H4   H  0  1  N  N  N  67.977  19.183  53.261   3.633   0.356   0.654  H4   BXO   7  
BXO  H4A  H4A  H  0  1  N  N  N  68.846  19.001  54.823   3.070   0.315  -1.034  H4A  BXO   8  
BXO  H4B  H4B  H  0  1  N  N  N  67.107  18.562  54.705   2.493   1.590   0.066  H4B  BXO   9  
BXO  H3   H3   H  0  1  N  N  N  67.005  21.148  53.874   1.904  -1.393   0.335  H3   BXO  10  
BXO  H3A  H3A  H  0  1  N  N  N  66.831  20.627  55.605   1.328  -0.117   1.434  H3A  BXO  11  
BXO  H2   H2   H  0  1  N  N  N  69.546  21.290  54.420   0.130   0.965  -0.448  H2   BXO  12  
BXO  H2A  H2A  H  0  1  N  N  N  68.461  22.577  55.065   0.707  -0.310  -1.548  H2A  BXO  13  
BXO  H1   H1   H  0  1  N  N  N  68.445  20.686  57.178  -0.605  -2.028  -0.045  H1   BXO  14  
BXO  HO1  HO1  H  0  1  N  N  N  70.913  22.206  55.372  -2.933   1.273   0.280  HO1  BXO  15  
#   #
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
BXO  C4  C3   SING  N  N   1  
BXO  C3  C2   SING  N  N   2  
BXO  C2  C1   SING  N  N   3  
BXO  C1  N1   DOUB  N  N   4  
BXO  N1  O1   SING  N  N   5  
BXO  C4  H4   SING  N  N   6  
BXO  C4  H4A  SING  N  N   7  
BXO  C4  H4B  SING  N  N   8  
BXO  C3  H3   SING  N  N   9  
BXO  C3  H3A  SING  N  N  10  
BXO  C2  H2   SING  N  Z  11  
BXO  C2  H2A  SING  N  N  12  
BXO  C1  H1   SING  N  N  13  
BXO  O1  HO1  SING  N  N  14  
#   #
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
BXO  SMILES            ACDLabs               10.04  "N(/O)=C/CCC"  
BXO  SMILES_CANONICAL  CACTVS                3.341  CCC\C=N/O  
BXO  SMILES            CACTVS                3.341  CCCC=NO  
BXO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  CCC\C=N/O  
BXO  SMILES            "OpenEye OEToolkits"  1.5.0  CCCC=NO  
BXO  InChI             InChI                 1.03   "InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3/b5-4-"  
BXO  InChIKey          InChI                 1.03   KGGVGTQEGGOZRN-PLNGDYQASA-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
BXO  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1Z)-butanal oxime"  
BXO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(NZ)-N-butylidenehydroxylamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BXO  "Create component"   2009-03-31  RCSB  
BXO  "Modify descriptor"  2011-06-04  RCSB  
BXO  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BXO
_pdbx_chem_comp_synonyms.name        n-Butyraldoxime
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
