data_HVK
#

_chem_comp.id                                   HVK
_chem_comp.name                                 pyridin-2-amine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H6 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-20
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       94.115
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HVK
_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       6QA1
_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
HVK  N1    N1  N  0  1  Y  N  N  18.653  -1.514  24.696   0.243  -1.151   0.000  N1    HVK   1  
HVK  C2    C1  C  0  1  Y  N  N  18.981  -2.688  25.284   0.900  -0.001  -0.000  C2    HVK   2  
HVK  C3    C2  C  0  1  Y  N  N  17.980  -3.486  25.888   0.211   1.208   0.000  C3    HVK   3  
HVK  C4    C3  C  0  1  Y  N  N  16.677  -3.066  25.887  -1.173   1.194   0.000  C4    HVK   4  
HVK  C5    C4  C  0  1  Y  N  N  16.366  -1.864  25.303  -1.823  -0.033  -0.000  C5    HVK   5  
HVK  C6    C5  C  0  1  Y  N  N  17.368  -1.117  24.720  -1.076  -1.194   0.000  C6    HVK   6  
HVK  N     N2  N  0  1  N  N  N  20.268  -3.062  25.269   2.289  -0.001  -0.000  N     HVK   7  
HVK  H3    H1  H  0  1  N  N  N  18.244  -4.426  26.350   0.748   2.144   0.001  H3    HVK   8  
HVK  H4    H2  H  0  1  N  N  N  15.906  -3.672  26.339  -1.734   2.116   0.001  H4    HVK   9  
HVK  H5    H3  H  0  1  N  N  N  15.347  -1.507  25.300  -2.902  -0.079  -0.001  H5    HVK  10  
HVK  H6    H4  H  0  1  N  N  N  17.110  -0.173  24.263  -1.578  -2.151  -0.000  H6    HVK  11  
HVK  HN2   H5  H  0  1  N  N  N  20.812  -2.369  24.796   2.774  -0.841   0.000  HN2   HVK  12  
HVK  HN1A  H6  H  0  0  N  N  N  20.598  -3.160  26.208   2.775   0.839  -0.000  HN1A  HVK  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
HVK  N1  C6    DOUB  Y  N   1  
HVK  N1  C2    SING  Y  N   2  
HVK  C6  C5    SING  Y  N   3  
HVK  N   C2    SING  N  N   4  
HVK  C2  C3    DOUB  Y  N   5  
HVK  C5  C4    DOUB  Y  N   6  
HVK  C4  C3    SING  Y  N   7  
HVK  C3  H3    SING  N  N   8  
HVK  C4  H4    SING  N  N   9  
HVK  C5  H5    SING  N  N  10  
HVK  C6  H6    SING  N  N  11  
HVK  N   HN2   SING  N  N  12  
HVK  N   HN1A  SING  N  N  13  
#   #
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
HVK  InChI             InChI                 1.03   "InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)"  
HVK  InChIKey          InChI                 1.03   ICSNLGPSRYBMBD-UHFFFAOYSA-N  
HVK  SMILES_CANONICAL  CACTVS                3.385  Nc1ccccn1  
HVK  SMILES            CACTVS                3.385  Nc1ccccn1  
HVK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccnc(c1)N"  
HVK  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccnc(c1)N"  
#
_pdbx_chem_comp_identifier.comp_id          HVK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       pyridin-2-amine
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HVK  "Create component"  2018-12-20  EBI   
HVK  "Initial release"   2019-06-26  RCSB  
##
