data_CNH
#

_chem_comp.id                                   CNH
_chem_comp.name                                 2-HYDROXY-2-METHYLPROPANENITRILE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H7 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "ACETONE CYANOHYDRIN"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-09-20
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       85.104
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CNH
_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                 EBI
#   #
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
CNH  C1    C1    C  0  1  N  N  N  51.791  45.215  120.710  -0.011   0.003   0.357  C1    CNH   1  
CNH  C2    C2    C  0  1  N  N  N  51.779  45.350  119.152   0.717  -1.234   0.883  C2    CNH   2  
CNH  C3    C3    C  0  1  N  N  N  52.729  46.256  121.364  -1.452   0.004   0.870  C3    CNH   3  
CNH  C4    C4    C  0  1  N  N  N  52.227  43.956  121.121  -0.014  -0.017  -1.114  C4    CNH   4  
CNH  O6    O6    O  0  1  N  N  N  50.403  45.299  121.152   0.658   1.180   0.814  O6    CNH   5  
CNH  N5    N5    N  0  1  N  N  N  52.613  42.922  121.464  -0.016  -0.034  -2.250  N5    CNH   6  
CNH  HC21  1HC2  H  0  0  N  N  N  51.102  44.599  118.680   0.719  -1.218   1.973  HC21  CNH   7  
CNH  HC22  2HC2  H  0  0  N  N  N  51.520  46.387  118.835   0.206  -2.132   0.534  HC22  CNH   8  
CNH  HC23  3HC2  H  0  0  N  N  N  52.809  45.291  118.730   1.744  -1.235   0.517  HC23  CNH   9  
CNH  HC31  1HC3  H  0  0  N  N  N  52.737  46.159  122.474  -1.962  -0.893   0.521  HC31  CNH  10  
CNH  HC32  2HC3  H  0  0  N  N  N  53.759  46.197  120.942  -1.449   0.020   1.960  HC32  CNH  11  
CNH  HC33  3HC3  H  0  0  N  N  N  52.470  47.293  121.047  -1.971   0.886   0.495  HC33  CNH  12  
CNH  HO6   HO6   H  0  1  N  N  N  50.410  45.217  122.098   1.560   1.140   0.470  HO6   CNH  13  
#   #
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
CNH  C1  C2    SING  N  N   1  
CNH  C1  C3    SING  N  N   2  
CNH  C1  C4    SING  N  N   3  
CNH  C1  O6    SING  N  N   4  
CNH  C2  HC21  SING  N  N   5  
CNH  C2  HC22  SING  N  N   6  
CNH  C2  HC23  SING  N  N   7  
CNH  C3  HC31  SING  N  N   8  
CNH  C3  HC32  SING  N  N   9  
CNH  C3  HC33  SING  N  N  10  
CNH  C4  N5    TRIP  N  N  11  
CNH  O6  HO6   SING  N  N  12  
#   #
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
CNH  SMILES            ACDLabs               10.04  "N#CC(O)(C)C"  
CNH  SMILES_CANONICAL  CACTVS                3.341  "CC(C)(O)C#N"  
CNH  SMILES            CACTVS                3.341  "CC(C)(O)C#N"  
CNH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)(C#N)O"  
CNH  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)(C#N)O"  
CNH  InChI             InChI                 1.03   "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3"  
CNH  InChIKey          InChI                 1.03   MWFMGBPGAXYFAR-UHFFFAOYSA-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
CNH  "SYSTEMATIC NAME"  ACDLabs               10.04  2-hydroxy-2-methylpropanenitrile   
CNH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  2-hydroxy-2-methyl-propanenitrile  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CNH  "Create component"   2000-09-20  EBI   
CNH  "Modify descriptor"  2011-06-04  RCSB  
CNH  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CNH
_pdbx_chem_comp_synonyms.name        "ACETONE CYANOHYDRIN"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
