data_I5I
#

_chem_comp.id                                   I5I
_chem_comp.name                                 "2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H9 N3 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-12-21
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       243.284
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    I5I
_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       3ARY
_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
I5I  C1    C1    C  0  1  Y  N  N  14.061   -7.849  23.978   2.476  -0.563  -0.002  C1    I5I   1  
I5I  C2    C2    C  0  1  Y  N  N  15.441   -7.902  24.052   1.289  -1.335  -0.001  C2    I5I   2  
I5I  C3    C3    C  0  1  Y  N  N  16.102   -8.600  23.067   0.061  -0.688   0.000  C3    I5I   3  
I5I  C4    C4    C  0  1  Y  N  N  15.432   -9.249  22.012  -0.015   0.721  -0.000  C4    I5I   4  
I5I  C5    C5    C  0  1  Y  N  N  14.068   -9.203  21.974   1.153   1.492  -0.000  C5    I5I   5  
I5I  C6    C6    C  0  1  Y  N  N  13.364   -8.479  22.942   2.374   0.898  -0.002  C6    I5I   6  
I5I  C7    C7    C  0  1  Y  N  N  17.395   -8.796  22.892  -1.329  -1.159   0.001  C7    I5I   7  
I5I  C8    C8    C  0  1  Y  N  N  17.534   -9.503  21.778  -2.101  -0.046   0.001  C8    I5I   8  
I5I  O9    O9    O  0  1  Y  N  N  16.369   -9.810  21.184  -1.321   1.054   0.000  O9    I5I   9  
I5I  C10   C10   C  0  1  N  N  N  18.691   -9.994  21.287  -3.574  -0.039   0.001  C10   I5I  10  
I5I  N11   N11   N  0  1  N  N  N  18.763  -10.662  20.133  -4.315   1.117   0.001  N11   I5I  11  
I5I  C12   C12   C  0  1  N  N  N  20.174  -11.190  20.032  -5.742   0.753   0.001  C12   I5I  12  
I5I  C13   C13   C  0  1  N  N  N  20.910  -10.777  21.329  -5.715  -0.788   0.001  C13   I5I  13  
I5I  N14   N14   N  0  1  N  N  N  19.848  -10.036  22.056  -4.284  -1.122  -0.004  N14   I5I  14  
I5I  N15   N15   N  0  1  N  N  N  13.397   -7.203  24.913   3.663  -1.154   0.003  N15   I5I  15  
I5I  C16   C16   C  0  1  N  N  N  13.464   -7.658  26.145   4.705  -0.464   0.001  C16   I5I  16  
I5I  S17   S17   S  0  1  N  N  N  12.617   -6.965  27.372   6.000   0.393  -0.000  S17   I5I  17  
I5I  H2    H2    H  0  1  N  N  N  15.979   -7.415  24.852   1.338  -2.414  -0.001  H2    I5I  18  
I5I  H5    H5    H  0  1  N  N  N  13.532   -9.726  21.196   1.082   2.569  -0.001  H5    I5I  19  
I5I  H6    H6    H  0  1  N  N  N  12.288   -8.407  22.890   3.269   1.502  -0.003  H6    I5I  20  
I5I  H7    H7    H  0  1  N  N  N  18.190   -8.447  23.534  -1.667  -2.185   0.001  H7    I5I  21  
I5I  HN11  HN11  H  0  0  N  N  N  18.028  -10.788  19.467  -3.960   2.020   0.001  HN11  I5I  22  
I5I  H12   H12   H  0  1  N  N  N  20.164  -12.285  19.932  -6.234   1.129   0.898  H12   I5I  23  
I5I  H12A  H12A  H  0  0  N  N  N  20.679  -10.761  19.154  -6.234   1.129  -0.896  H12A  I5I  24  
I5I  H13   H13   H  0  1  N  N  N  21.270  -11.648  21.896  -6.198  -1.179   0.897  H13   I5I  25  
I5I  H13A  H13A  H  0  0  N  N  N  21.789  -10.148  21.125  -6.198  -1.179  -0.895  H13A  I5I  26  
#   #
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
I5I  C1   C2    SING  Y  N   1  
I5I  C1   C6    DOUB  Y  N   2  
I5I  C1   N15   SING  N  N   3  
I5I  C2   C3    DOUB  Y  N   4  
I5I  C3   C4    SING  Y  N   5  
I5I  C3   C7    SING  Y  N   6  
I5I  C4   C5    DOUB  Y  N   7  
I5I  C4   O9    SING  Y  N   8  
I5I  C5   C6    SING  Y  N   9  
I5I  C7   C8    DOUB  Y  N  10  
I5I  C8   O9    SING  Y  N  11  
I5I  C8   C10   SING  N  N  12  
I5I  C10  N11   SING  N  N  13  
I5I  C10  N14   DOUB  N  N  14  
I5I  N11  C12   SING  N  N  15  
I5I  C12  C13   SING  N  N  16  
I5I  C13  N14   SING  N  N  17  
I5I  N15  C16   DOUB  N  N  18  
I5I  C16  S17   DOUB  N  N  19  
I5I  C2   H2    SING  N  N  20  
I5I  C5   H5    SING  N  N  21  
I5I  C6   H6    SING  N  N  22  
I5I  C7   H7    SING  N  N  23  
I5I  N11  HN11  SING  N  N  24  
I5I  C12  H12   SING  N  N  25  
I5I  C12  H12A  SING  N  N  26  
I5I  C13  H13   SING  N  N  27  
I5I  C13  H13A  SING  N  N  28  
#   #
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
I5I  SMILES            ACDLabs               12.01  "S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3"  
I5I  SMILES_CANONICAL  CACTVS                3.370  "S=C=Nc1ccc2oc(cc2c1)C3=NCCN3"  
I5I  SMILES            CACTVS                3.370  "S=C=Nc1ccc2oc(cc2c1)C3=NCCN3"  
I5I  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3"  
I5I  SMILES            "OpenEye OEToolkits"  1.7.0  "c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3"  
I5I  InChI             InChI                 1.03   "InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)"  
I5I  InChIKey          InChI                 1.03   RUDBUHTXVGVWTA-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
I5I  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole"  
I5I  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
I5I  "Create component"      2010-12-21  PDBJ  
I5I  "Modify aromatic_flag"  2011-06-04  RCSB  
I5I  "Modify descriptor"     2011-06-04  RCSB  
I5I  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     I5I
_pdbx_chem_comp_synonyms.name        "2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
