data_ZXI
#

_chem_comp.id                                   ZXI
_chem_comp.name                                 "1-(4-iodophenyl)methanamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 I N"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        4-Iodobenzylamine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-12-28
_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                       233.050
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZXI
_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       5Z1C
_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
ZXI  C1   C1  C  0  1  N  N  N  32.782  17.813  4.130   4.351  -0.021  -0.428  C1   ZXI   1  
ZXI  C2   C2  C  0  1  Y  N  N  31.415  17.245  3.961   2.848  -0.015  -0.313  C2   ZXI   2  
ZXI  C3   C3  C  0  1  Y  N  N  30.990  16.872  2.685   2.156  -1.210  -0.239  C3   ZXI   3  
ZXI  C4   C4  C  0  1  Y  N  N  29.723  16.353  2.495   0.778  -1.205  -0.133  C4   ZXI   4  
ZXI  C5   C5  C  0  1  Y  N  N  28.895  16.222  3.592   0.091  -0.005  -0.100  C5   ZXI   5  
ZXI  C6   C6  C  0  1  Y  N  N  29.300  16.611  4.861   0.784   1.190  -0.174  C6   ZXI   6  
ZXI  C7   C7  C  0  1  Y  N  N  30.570  17.126  5.055   2.162   1.185  -0.274  C7   ZXI   7  
ZXI  I14  I1  I  0  1  N  N  N  26.986  15.471  3.318  -1.997   0.003   0.060  I14  ZXI   8  
ZXI  N15  N1  N  0  1  N  N  N  33.797  17.072  3.340   4.945  -0.006   0.915  N15  ZXI   9  
ZXI  H1   H1  H  0  1  N  N  N  33.057  17.765  5.194   4.671  -0.918  -0.957  H1   ZXI  10  
ZXI  H2   H2  H  0  1  N  N  N  32.773  18.862  3.800   4.676   0.862  -0.979  H2   ZXI  11  
ZXI  H3   H3  H  0  1  N  N  N  31.654  16.989  1.842   2.693  -2.147  -0.265  H3   ZXI  12  
ZXI  H4   H4  H  0  1  N  N  N  29.389  16.057  1.512   0.238  -2.138  -0.076  H4   ZXI  13  
ZXI  H5   H5  H  0  1  N  N  N  28.624  16.512  5.697   0.248   2.127  -0.149  H5   ZXI  14  
ZXI  H6   H6  H  0  1  N  N  N  30.897  17.429  6.039   2.704   2.118  -0.327  H6   ZXI  15  
ZXI  H7   H7  H  0  1  N  N  N  34.697  17.485  3.482   5.953  -0.009   0.864  H7   ZXI  16  
ZXI  H8   H8  H  0  1  N  N  N  33.818  16.117  3.636   4.613   0.783   1.449  H8   ZXI  17  
#   #
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
ZXI  C4   C3  DOUB  Y  N   1  
ZXI  C4   C5  SING  Y  N   2  
ZXI  C3   C2  SING  Y  N   3  
ZXI  I14  C5  SING  N  N   4  
ZXI  N15  C1  SING  N  N   5  
ZXI  C5   C6  DOUB  Y  N   6  
ZXI  C2   C1  SING  N  N   7  
ZXI  C2   C7  DOUB  Y  N   8  
ZXI  C6   C7  SING  Y  N   9  
ZXI  C1   H1  SING  N  N  10  
ZXI  C1   H2  SING  N  N  11  
ZXI  C3   H3  SING  N  N  12  
ZXI  C4   H4  SING  N  N  13  
ZXI  C6   H5  SING  N  N  14  
ZXI  C7   H6  SING  N  N  15  
ZXI  N15  H7  SING  N  N  16  
ZXI  N15  H8  SING  N  N  17  
#   #
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
ZXI  SMILES            ACDLabs               12.01  "C(c1ccc(cc1)I)N"  
ZXI  InChI             InChI                 1.03   "InChI=1S/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2"  
ZXI  InChIKey          InChI                 1.03   KCGZGJOBKAXVSU-UHFFFAOYSA-N  
ZXI  SMILES_CANONICAL  CACTVS                3.385  "NCc1ccc(I)cc1"  
ZXI  SMILES            CACTVS                3.385  "NCc1ccc(I)cc1"  
ZXI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1CN)I"  
ZXI  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1CN)I"  
#   #
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
ZXI  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(4-iodophenyl)methanamine"  
ZXI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(4-iodophenyl)methanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZXI  "Create component"  2017-12-28  PDBJ  
ZXI  "Initial release"   2018-12-26  RCSB  
ZXI  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ZXI
_pdbx_chem_comp_synonyms.name        4-Iodobenzylamine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
