data_CNX
#

_chem_comp.id                                   CNX
_chem_comp.name                                 heptanenitrile
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H13 N"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        1-cyanohexane
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-06-04
_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                       111.185
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CNX
_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       3D9G
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
CNX  N1   N1   N  0  1  N  N  N  42.712  -3.637  -45.376  -4.206   0.634  -0.000  N1   CNX   1  
CNX  C1   C1   C  0  1  N  N  N  42.325  -2.556  -45.162  -3.240   0.036  -0.000  C1   CNX   2  
CNX  C2   C2   C  0  1  N  N  N  41.671  -1.240  -45.090  -1.989  -0.740   0.000  C2   CNX   3  
CNX  C3   C3   C  0  1  N  N  N  41.800  -0.603  -43.704  -0.796   0.217  -0.000  C3   CNX   4  
CNX  C4   C4   C  0  1  N  N  N  43.111  -1.114  -43.121   0.505  -0.589   0.000  C4   CNX   5  
CNX  C5   C5   C  0  1  N  N  N  43.934  -0.030  -42.454   1.698   0.369  -0.000  C5   CNX   6  
CNX  C6   C6   C  0  1  N  N  N  44.908  -0.702  -41.492   2.999  -0.437   0.000  C6   CNX   7  
CNX  C7   C7   C  0  1  N  N  N  46.332  -0.479  -41.939   4.192   0.520  -0.000  C7   CNX   8  
CNX  H2   H2   H  0  1  N  N  N  42.144  -0.574  -45.827  -1.951  -1.368   0.890  H2   CNX   9  
CNX  H2A  H2A  H  0  1  N  N  N  40.600  -1.382  -45.299  -1.951  -1.368  -0.890  H2A  CNX  10  
CNX  H3   H3   H  0  1  N  N  N  41.814   0.494  -43.783  -0.834   0.846  -0.890  H3   CNX  11  
CNX  H3A  H3A  H  0  1  N  N  N  40.947  -0.869  -43.062  -0.834   0.846   0.890  H3A  CNX  12  
CNX  H4   H4   H  0  1  N  N  N  42.877  -1.880  -42.367   0.543  -1.217   0.890  H4   CNX  13  
CNX  H4A  H4A  H  0  1  N  N  N  43.708  -1.512  -43.955   0.543  -1.217  -0.890  H4A  CNX  14  
CNX  H5   H5   H  0  1  N  N  N  44.489   0.540  -43.213   1.660   0.997  -0.890  H5   CNX  15  
CNX  H5A  H5A  H  0  1  N  N  N  43.279   0.665  -41.909   1.660   0.997   0.890  H5A  CNX  16  
CNX  H6   H6   H  0  1  N  N  N  44.775  -0.275  -40.487   3.037  -1.066   0.890  H6   CNX  17  
CNX  H6A  H6A  H  0  1  N  N  N  44.705  -1.783  -41.477   3.037  -1.066  -0.890  H6A  CNX  18  
CNX  H7   H7   H  0  1  N  N  N  46.368  -0.425  -43.037   4.154   1.148  -0.890  H7   CNX  19  
CNX  H7A  H7A  H  0  1  N  N  N  46.707   0.463  -41.513   4.154   1.148   0.890  H7A  CNX  20  
CNX  H7B  H7B  H  0  1  N  N  N  46.960  -1.313  -41.593   5.118  -0.054   0.000  H7B  CNX  21  
#   #
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
CNX  N1  C1   TRIP  N  N   1  
CNX  C1  C2   SING  N  N   2  
CNX  C2  C3   SING  N  N   3  
CNX  C3  C4   SING  N  N   4  
CNX  C4  C5   SING  N  N   5  
CNX  C5  C6   SING  N  N   6  
CNX  C6  C7   SING  N  N   7  
CNX  C2  H2   SING  N  N   8  
CNX  C2  H2A  SING  N  N   9  
CNX  C3  H3   SING  N  N  10  
CNX  C3  H3A  SING  N  N  11  
CNX  C4  H4   SING  N  N  12  
CNX  C4  H4A  SING  N  N  13  
CNX  C5  H5   SING  N  N  14  
CNX  C5  H5A  SING  N  N  15  
CNX  C6  H6   SING  N  N  16  
CNX  C6  H6A  SING  N  N  17  
CNX  C7  H7   SING  N  N  18  
CNX  C7  H7A  SING  N  N  19  
CNX  C7  H7B  SING  N  N  20  
#   #
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
CNX  SMILES            ACDLabs               10.04  "N#CCCCCCC"  
CNX  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCC#N"  
CNX  SMILES            CACTVS                3.341  "CCCCCCC#N"  
CNX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCC#N"  
CNX  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCC#N"  
CNX  InChI             InChI                 1.03   "InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3"  
CNX  InChIKey          InChI                 1.03   SDAXRHHPNYTELL-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
CNX  "SYSTEMATIC NAME"  ACDLabs               10.04  heptanenitrile  
CNX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  heptanenitrile  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CNX  "Create component"   2008-06-04  PDBJ  
CNX  "Modify descriptor"  2011-06-04  RCSB  
CNX  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CNX
_pdbx_chem_comp_synonyms.name        1-cyanohexane
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
