data_SU9
#

_chem_comp.id                                   SU9
_chem_comp.name                                 "(3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SU9516
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-05-27
_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                       241.245
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SU9
_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       1PF8
_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
SU9  "N5'"   "N5'"   N  0  1  Y  N  N   3.901  30.318   7.215  -0.078  -0.750  -3.413  "N5'"   SU9   1  
SU9  "C4'"   "C4'"   C  0  1  Y  N  N   5.056  29.693   6.641   0.103  -0.555  -4.732  "C4'"   SU9   2  
SU9  "N3'"   "N3'"   N  0  1  Y  N  N   5.170  28.299   7.269   1.117   0.252  -4.918  "N3'"   SU9   3  
SU9  "C2'"   "C2'"   C  0  1  Y  N  N   4.116  28.241   8.388   1.627   0.616  -3.743  "C2'"   SU9   4  
SU9  "C1'"   "C1'"   C  0  1  Y  N  N   3.229  29.465   8.189   0.888  -0.012  -2.755  "C1'"   SU9   5  
SU9  "C6'"   "C6'"   C  0  1  N  N  N   2.311  29.690   8.850   1.079   0.085  -1.360  "C6'"   SU9   6  
SU9  C9      C9      C  0  1  N  N  N   1.505  30.855   8.634  -0.010   0.096  -0.513  C9      SU9   7  
SU9  C8      C8      C  0  1  N  N  N   1.620  31.983   7.753  -1.430   0.158  -0.885  C8      SU9   8  
SU9  O10     O10     O  0  1  N  N  N   2.497  32.160   6.941  -1.871   0.209  -2.019  O10     SU9   9  
SU9  N7      N7      N  0  1  N  N  N   0.667  32.876   7.881  -2.157   0.147   0.244  N7      SU9  10  
SU9  C5      C5      C  0  1  Y  N  N  -0.154  32.389   8.888  -1.342   0.083   1.370  C5      SU9  11  
SU9  C6      C6      C  0  1  Y  N  N  -1.350  32.957   9.455  -1.641   0.050   2.728  C6      SU9  12  
SU9  C1      C1      C  0  1  Y  N  N  -2.013  32.265  10.496  -0.626  -0.014   3.661  C1      SU9  13  
SU9  C2      C2      C  0  1  Y  N  N  -1.560  31.062  10.995   0.702  -0.047   3.258  C2      SU9  14  
SU9  O11     O11     O  0  1  N  N  N  -2.150  30.434  11.936   1.693  -0.112   4.187  O11     SU9  15  
SU9  C12     C12     C  0  1  N  N  N  -1.777  29.365  12.406   1.058  -0.131   5.467  C12     SU9  16  
SU9  C3      C3      C  0  1  Y  N  N  -0.242  30.402  10.391   1.018  -0.009   1.911  C3      SU9  17  
SU9  C4      C4      C  0  1  Y  N  N   0.326  31.169   9.371  -0.001   0.049   0.966  C4      SU9  18  
SU9  "H5'"   "H5'"   H  0  1  N  N  N   3.594  31.257   6.961  -0.760  -1.304  -3.001  "H5'"   SU9  19  
SU9  "H4'"   "H4'"   H  0  1  N  N  N   5.706  30.173   5.890  -0.493  -0.996  -5.516  "H4'"   SU9  20  
SU9  "H2'"   "H2'"   H  0  1  N  N  N   4.016  27.475   9.175   2.468   1.275  -3.589  "H2'"   SU9  21  
SU9  "H6'"   "H6'"   H  0  1  N  N  N   2.215  28.887   9.600   2.079   0.152  -0.955  "H6'"   SU9  22  
SU9  HN7     HN7     H  0  1  N  N  N   0.585  33.734   7.335  -3.126   0.180   0.272  HN7     SU9  23  
SU9  H6      H6      H  0  1  N  N  N  -1.756  33.917   9.094  -2.670   0.076   3.053  H6      SU9  24  
SU9  H1      H1      H  0  1  N  N  N  -2.930  32.685  10.942  -0.868  -0.039   4.713  H1      SU9  25  
SU9  H121    1H12    H  0  0  N  N  N  -0.719  29.506  12.727   1.817  -0.182   6.248  H121    SU9  26  
SU9  H122    2H12    H  0  0  N  N  N  -2.293  28.816  13.228   0.468   0.776   5.594  H122    SU9  27  
SU9  H123    3H12    H  0  0  N  N  N  -1.684  28.653  11.553   0.406  -1.001   5.537  H123    SU9  28  
SU9  H3      H3      H  0  1  N  N  N   0.255  29.457  10.667   2.050  -0.029   1.594  H3      SU9  29  
#   #
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
SU9  "N5'"  "C4'"   SING  Y  N   1  
SU9  "N5'"  "C1'"   SING  Y  N   2  
SU9  "N5'"  "H5'"   SING  N  N   3  
SU9  "C4'"  "N3'"   DOUB  Y  N   4  
SU9  "C4'"  "H4'"   SING  N  N   5  
SU9  "N3'"  "C2'"   SING  Y  N   6  
SU9  "C2'"  "C1'"   DOUB  Y  N   7  
SU9  "C2'"  "H2'"   SING  N  N   8  
SU9  "C1'"  "C6'"   SING  N  N   9  
SU9  "C6'"  C9      DOUB  N  Z  10  
SU9  "C6'"  "H6'"   SING  N  N  11  
SU9  C9     C8      SING  N  N  12  
SU9  C9     C4      SING  N  N  13  
SU9  C8     O10     DOUB  N  N  14  
SU9  C8     N7      SING  N  N  15  
SU9  N7     C5      SING  N  N  16  
SU9  N7     HN7     SING  N  N  17  
SU9  C5     C6      DOUB  Y  N  18  
SU9  C5     C4      SING  Y  N  19  
SU9  C6     C1      SING  Y  N  20  
SU9  C6     H6      SING  N  N  21  
SU9  C1     C2      DOUB  Y  N  22  
SU9  C1     H1      SING  N  N  23  
SU9  C2     O11     SING  N  N  24  
SU9  C2     C3      SING  Y  N  25  
SU9  O11    C12     SING  N  N  26  
SU9  C12    H121    SING  N  N  27  
SU9  C12    H122    SING  N  N  28  
SU9  C12    H123    SING  N  N  29  
SU9  C3     C4      DOUB  Y  N  30  
SU9  C3     H3      SING  N  N  31  
#   #
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
SU9  SMILES            ACDLabs               10.04  "O=C/1Nc3ccc(OC)cc3C\1=C/c2cncn2"  
SU9  SMILES_CANONICAL  CACTVS                3.341  "COc1ccc2NC(=O)\C(=C/c3[nH]cnc3)c2c1"  
SU9  SMILES            CACTVS                3.341  "COc1ccc2NC(=O)C(=Cc3[nH]cnc3)c2c1"  
SU9  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1ccc2c(c1)/C(=C/c3cnc[nH]3)/C(=O)N2"  
SU9  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1ccc2c(c1)C(=Cc3cnc[nH]3)C(=O)N2"  
SU9  InChI             InChI                 1.03   "InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-"  
SU9  InChIKey          InChI                 1.03   QNUKRWAIZMBVCU-WCIBSUBMSA-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
SU9  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1,3-dihydro-2H-indol-2-one"  
SU9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(3Z)-3-(3H-imidazol-4-ylmethylidene)-5-methoxy-1H-indol-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SU9  "Create component"   2003-05-27  RCSB  
SU9  "Modify descriptor"  2011-06-04  RCSB  
SU9  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SU9
_pdbx_chem_comp_synonyms.name        SU9516
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
