data_HI6
#

_chem_comp.id                                   HI6
_chem_comp.name                                 "4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER"
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2006-05-15
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       288.302
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HI6
_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       2GYU
_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
HI6  O3    O3    O  0  1  N  N  N  37.922  18.425   9.720   6.552   0.432   1.088  O3    HI6   1  
HI6  C14   C14   C  0  1  N  N  N  37.961  19.507  10.260   5.972   0.270   0.033  C14   HI6   2  
HI6  N4    N4    N  0  1  N  N  N  38.950  19.832  11.094   6.624   0.460  -1.131  N4    HI6   3  
HI6  C11   C11   C  0  1  Y  N  N  36.846  20.453   9.935   4.548  -0.138   0.026  C11   HI6   4  
HI6  C10   C10   C  0  1  Y  N  N  36.562  21.620  10.656   3.852  -0.341   1.222  C10   HI6   5  
HI6  C9    C9    C  0  1  Y  N  N  35.482  22.412  10.252   2.525  -0.720   1.169  C9    HI6   6  
HI6  N3    N3    N  1  1  Y  N  N  34.734  22.032   9.193   1.915  -0.891   0.013  N3    HI6   7  
HI6  C13   C13   C  0  1  Y  N  N  35.006  20.921   8.493   2.533  -0.710  -1.137  C13   HI6   8  
HI6  C12   C12   C  0  1  Y  N  N  36.067  20.110   8.847   3.860  -0.325  -1.177  C12   HI6   9  
HI6  C8    C8    C  0  1  N  N  N  33.617  22.821   8.676   0.507  -1.294   0.006  C8    HI6  10  
HI6  O2    O2    O  0  1  N  N  N  32.769  23.375   9.651  -0.322  -0.129   0.008  O2    HI6  11  
HI6  C7    C7    C  0  1  N  N  N  31.445  23.340   9.127  -1.676  -0.586   0.001  C7    HI6  12  
HI6  N2    N2    N  1  1  Y  N  N  30.704  22.412   9.951  -2.580   0.567   0.003  N2    HI6  13  
HI6  C2    C2    C  0  1  Y  N  N  30.686  21.103   9.623  -3.892   0.361  -0.008  C2    HI6  14  
HI6  C1    C1    C  0  1  N  N  N  31.411  20.577   8.422  -4.417  -1.020  -0.016  C1    HI6  15  
HI6  N1    N1    N  0  1  N  N  N  31.171  20.863   7.206  -5.694  -1.226  -0.017  N1    HI6  16  
HI6  O1    O1    O  0  1  N  N  N  31.946  20.271   6.223  -6.197  -2.549  -0.025  O1    HI6  17  
HI6  C3    C3    C  0  1  Y  N  N  30.001  20.199  10.449  -4.778   1.439  -0.002  C3    HI6  18  
HI6  C4    C4    C  0  1  Y  N  N  29.330  20.673  11.579  -4.270   2.726   0.005  C4    HI6  19  
HI6  C5    C5    C  0  1  Y  N  N  29.368  22.037  11.880  -2.893   2.895   0.012  C5    HI6  20  
HI6  C6    C6    C  0  1  Y  N  N  30.075  22.894  11.038  -2.072   1.781   0.010  C6    HI6  21  
HI6  HN41  1HN4  H  0  0  N  N  N  39.706  19.218  11.323   7.557   0.727  -1.126  HN41  HI6  22  
HI6  HN42  2HN4  H  0  0  N  N  N  38.854  20.755  11.466   6.162   0.326  -1.973  HN42  HI6  23  
HI6  H10   H10   H  0  1  N  N  N  37.165  21.903  11.507   4.346  -0.203   2.173  H10   HI6  24  
HI6  H9    H9    H  0  1  N  N  N  35.247  23.322  10.784   1.980  -0.880   2.088  H9    HI6  25  
HI6  H13   H13   H  0  1  N  N  N  34.391  20.658   7.645   1.995  -0.861  -2.061  H13   HI6  26  
HI6  H12   H12   H  0  1  N  N  N  36.285  19.218   8.279   4.360  -0.178  -2.123  H12   HI6  27  
HI6  H81   1H8   H  0  1  N  N  N  32.997  22.128   8.088   0.302  -1.884  -0.887  H81   HI6  28  
HI6  H82   2H8   H  0  1  N  N  N  34.040  23.652   8.093   0.296  -1.891   0.893  H82   HI6  29  
HI6  H71   1H7   H  0  1  N  N  N  31.443  23.025   8.073  -1.852  -1.185  -0.892  H71   HI6  30  
HI6  H72   2H7   H  0  1  N  N  N  30.988  24.340   9.167  -1.859  -1.193   0.888  H72   HI6  31  
HI6  H1    H1    H  0  1  N  N  N  32.219  19.885   8.607  -3.735  -1.857  -0.021  H1    HI6  32  
HI6  HO1   HO1   H  0  1  N  N  N  31.420  20.135   5.443  -7.162  -2.481  -0.025  HO1   HI6  33  
HI6  H3    H3    H  0  1  N  N  N  29.993  19.145  10.213  -5.845   1.271  -0.007  H3    HI6  34  
HI6  H4    H4    H  0  1  N  N  N  28.786  19.990  12.215  -4.931   3.580   0.007  H4    HI6  35  
HI6  H5    H5    H  0  1  N  N  N  28.858  22.421  12.751  -2.465   3.887   0.018  H5    HI6  36  
HI6  H6    H6    H  0  1  N  N  N  30.118  23.950  11.259  -1.000   1.910   0.015  H6    HI6  37  
#   #
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
HI6  O3   C14   DOUB  N  N   1  
HI6  C14  N4    SING  N  N   2  
HI6  C14  C11   SING  N  N   3  
HI6  N4   HN41  SING  N  N   4  
HI6  N4   HN42  SING  N  N   5  
HI6  C11  C10   SING  Y  N   6  
HI6  C11  C12   DOUB  Y  N   7  
HI6  C10  C9    DOUB  Y  N   8  
HI6  C10  H10   SING  N  N   9  
HI6  C9   N3    SING  Y  N  10  
HI6  C9   H9    SING  N  N  11  
HI6  N3   C13   DOUB  Y  N  12  
HI6  N3   C8    SING  N  N  13  
HI6  C13  C12   SING  Y  N  14  
HI6  C13  H13   SING  N  N  15  
HI6  C12  H12   SING  N  N  16  
HI6  C8   O2    SING  N  N  17  
HI6  C8   H81   SING  N  N  18  
HI6  C8   H82   SING  N  N  19  
HI6  O2   C7    SING  N  N  20  
HI6  C7   N2    SING  N  N  21  
HI6  C7   H71   SING  N  N  22  
HI6  C7   H72   SING  N  N  23  
HI6  N2   C2    SING  Y  N  24  
HI6  N2   C6    DOUB  Y  N  25  
HI6  C2   C1    SING  N  N  26  
HI6  C2   C3    DOUB  Y  N  27  
HI6  C1   N1    DOUB  N  E  28  
HI6  C1   H1    SING  N  N  29  
HI6  N1   O1    SING  N  N  30  
HI6  O1   HO1   SING  N  N  31  
HI6  C3   C4    SING  Y  N  32  
HI6  C3   H3    SING  N  N  33  
HI6  C4   C5    DOUB  Y  N  34  
HI6  C4   H4    SING  N  N  35  
HI6  C5   C6    SING  Y  N  36  
HI6  C5   H5    SING  N  N  37  
HI6  C6   H6    SING  N  N  38  
#   #
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
HI6  SMILES            ACDLabs               10.04  "O=C(N)c1cc[n+](cc1)COC[n+]2ccccc2\C=N\O"  
HI6  SMILES_CANONICAL  CACTVS                3.341  "NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1"  
HI6  SMILES            CACTVS                3.341  "NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)cc1"  
HI6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc[n+](c(c1)\C=N\O)COC[n+]2ccc(cc2)C(=O)N"  
HI6  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc[n+](c(c1)C=NO)COC[n+]2ccc(cc2)C(=O)N"  
HI6  InChI             InChI                 1.03   "InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2"  
HI6  InChIKey          InChI                 1.03   FJZDLOMCEPUCII-UHFFFAOYSA-P  
#   #
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
HI6  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-carbamoyl-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium"  
HI6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HI6  "Create component"   2006-05-15  RCSB  
HI6  "Modify descriptor"  2011-06-04  RCSB  
HI6  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HI6
_pdbx_chem_comp_synonyms.name        "1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
