data_HVQ
#

_chem_comp.id                                   HVQ
_chem_comp.name                                 thiophen-3-ylmethylazanium
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 N S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2018-12-20
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       114.189
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HVQ
_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       6QAQ
_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
HVQ  C2   C1  C  0  1  N  N  N  2.570  6.821  48.451   2.019   0.052   0.613  C2   HVQ   1  
HVQ  C3   C2  C  0  1  Y  N  N  2.152  5.790  49.463   0.545  -0.052   0.316  C3   HVQ   2  
HVQ  C5   C3  C  0  1  Y  N  N  2.091  3.765  50.568  -1.398  -1.180  -0.135  C5   HVQ   3  
HVQ  C7   C4  C  0  1  Y  N  N  1.243  6.024  50.449  -0.245   1.019   0.220  C7   HVQ   4  
HVQ  N1   N1  N  1  1  N  N  N  2.006  6.572  47.103   2.765   0.168  -0.646  N1   HVQ   5  
HVQ  C4   C5  C  0  1  Y  N  N  2.650  4.449  49.531  -0.091  -1.265   0.118  C4   HVQ   6  
HVQ  S6   S1  S  0  1  Y  N  N  0.978  4.677  51.448  -1.890   0.508  -0.134  S6   HVQ   7  
HVQ  H11  H1  H  0  1  N  N  N  3.668  6.816  48.378   2.204   0.933   1.228  H11  HVQ   8  
HVQ  H12  H2  H  0  1  N  N  N  2.230  7.809  48.796   2.345  -0.839   1.149  H12  HVQ   9  
HVQ  H14  H3  H  0  1  N  N  N  2.336  2.740  50.803  -2.053  -2.020  -0.314  H14  HVQ  10  
HVQ  H15  H4  H  0  1  N  N  N  0.741  6.971  50.582   0.077   2.043   0.340  H15  HVQ  11  
HVQ  H8   H5  H  0  1  N  N  N  2.316  7.285  46.474   2.593  -0.647  -1.215  H8   HVQ  12  
HVQ  H9   H6  H  0  1  N  N  N  2.314  5.680  46.773   2.463   0.994  -1.142  H9   HVQ  13  
HVQ  H10  H7  H  0  1  N  N  N  1.007  6.583  47.153   3.752   0.238  -0.447  H10  HVQ  14  
HVQ  H13  H8  H  0  1  N  N  N  3.376  4.033  48.848   0.432  -2.209   0.163  H13  HVQ  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
HVQ  N1  C2   SING  N  N   1  
HVQ  C2  C3   SING  N  N   2  
HVQ  C3  C4   SING  Y  N   3  
HVQ  C3  C7   DOUB  Y  N   4  
HVQ  C4  C5   DOUB  Y  N   5  
HVQ  C7  S6   SING  Y  N   6  
HVQ  C5  S6   SING  Y  N   7  
HVQ  C2  H11  SING  N  N   8  
HVQ  C2  H12  SING  N  N   9  
HVQ  C5  H14  SING  N  N  10  
HVQ  C7  H15  SING  N  N  11  
HVQ  N1  H8   SING  N  N  12  
HVQ  N1  H9   SING  N  N  13  
HVQ  N1  H10  SING  N  N  14  
HVQ  C4  H13  SING  N  N  15  
#   #
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
HVQ  InChI             InChI                 1.03   "InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2/p+1"  
HVQ  InChIKey          InChI                 1.03   DUDAKCCDHRNMDJ-UHFFFAOYSA-O  
HVQ  SMILES_CANONICAL  CACTVS                3.385  "[NH3+]Cc1cscc1"  
HVQ  SMILES            CACTVS                3.385  "[NH3+]Cc1cscc1"  
HVQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  c1cscc1C[NH3+]  
HVQ  SMILES            "OpenEye OEToolkits"  2.0.6  c1cscc1C[NH3+]  
#
_pdbx_chem_comp_identifier.comp_id          HVQ
_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       thiophen-3-ylmethylazanium
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HVQ  "Create component"  2018-12-20  EBI   
HVQ  "Initial release"   2019-03-27  RCSB  
##
