data_SU6
#

_chem_comp.id                                   SU6
_chem_comp.name                                 "3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H18 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SU6668
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-04-02
_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                       310.347
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SU6
_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       4JLC
_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
SU6  C1   C1   C  0  1  N  N  N  25.850  18.376   6.467   5.771   0.311   0.810  C1   SU6   1  
SU6  N1   N1   N  0  1  Y  N  N  24.920  18.593  12.446   0.380  -0.947  -1.056  N1   SU6   2  
SU6  O1   O1   O  0  1  N  N  N  24.657  18.317   6.057   6.427   0.113   1.964  O1   SU6   3  
SU6  C2   C2   C  0  1  N  N  N  26.126  18.359   7.937   4.290   0.046   0.730  C2   SU6   4  
SU6  N2   N2   N  0  1  N  N  N  26.216  18.820  16.763  -3.395  -1.620   0.812  N2   SU6   5  
SU6  O2   O2   O  0  1  N  N  N  26.802  18.447   5.640   6.367   0.706  -0.164  O2   SU6   6  
SU6  C3   C3   C  0  1  N  N  N  25.001  17.947   8.832   3.793   0.348  -0.685  C3   SU6   7  
SU6  O3   O3   O  0  1  N  N  N  24.788  19.364  14.947  -1.143  -1.905   0.571  O3   SU6   8  
SU6  C4   C4   C  0  1  Y  N  N  25.149  17.992  10.321   2.311   0.084  -0.764  C4   SU6   9  
SU6  C5   C5   C  0  1  Y  N  N  24.537  18.880  11.196   1.728  -1.094  -1.098  C5   SU6  10  
SU6  C6   C6   C  0  1  N  N  N  23.603  19.970  10.796   2.459  -2.363  -1.456  C6   SU6  11  
SU6  C7   C7   C  0  1  Y  N  N  25.929  17.155  11.122   1.297   1.008  -0.507  C7   SU6  12  
SU6  C8   C8   C  0  1  N  N  N  26.782  16.032  10.646   1.480   2.448  -0.100  C8   SU6  13  
SU6  C9   C9   C  0  1  Y  N  N  25.769  17.562  12.443   0.091   0.352  -0.695  C9   SU6  14  
SU6  C10  C10  C  0  1  N  N  N  26.443  16.886  13.603  -1.196   0.909  -0.543  C10  SU6  15  
SU6  C11  C11  C  0  1  N  N  N  26.509  17.553  14.951  -2.234   0.130  -0.069  C11  SU6  16  
SU6  C12  C12  C  0  1  N  N  N  25.784  18.612  15.517  -2.155  -1.236   0.464  C12  SU6  17  
SU6  C13  C13  C  0  1  Y  N  N  27.403  17.133  15.966  -3.666   0.495   0.017  C13  SU6  18  
SU6  C14  C14  C  0  1  Y  N  N  27.197  17.937  17.066  -4.324  -0.618   0.559  C14  SU6  19  
SU6  C15  C15  C  0  1  Y  N  N  27.960  17.745  18.229  -5.701  -0.562   0.749  C15  SU6  20  
SU6  C16  C16  C  0  1  Y  N  N  28.920  16.748  18.278  -6.401   0.577   0.407  C16  SU6  21  
SU6  C17  C17  C  0  1  Y  N  N  29.130  15.936  17.169  -5.747   1.674  -0.128  C17  SU6  22  
SU6  C18  C18  C  0  1  Y  N  N  28.377  16.125  16.015  -4.381   1.637  -0.324  C18  SU6  23  
SU6  H1   H1   H  0  1  N  N  N  24.615  19.080  13.264  -0.271  -1.638  -1.252  H1   SU6  24  
SU6  H2   H2   H  0  1  N  N  N  24.647  18.336   5.107   7.377   0.296   1.966  H2   SU6  25  
SU6  H3   H3   H  0  1  N  N  N  26.960  17.663   8.110   4.094  -0.999   0.969  H3   SU6  26  
SU6  H4   H4   H  0  1  N  N  N  25.867  19.524  17.381  -3.614  -2.486   1.188  H4   SU6  27  
SU6  H5   H5   H  0  1  N  N  N  24.148  18.595   8.582   3.988   1.394  -0.923  H5   SU6  28  
SU6  H6   H6   H  0  1  N  N  N  22.572  19.588  10.795   2.635  -2.948  -0.553  H6   SU6  29  
SU6  H7   H7   H  0  1  N  N  N  23.685  20.803  11.510   1.858  -2.944  -2.155  H7   SU6  30  
SU6  H8   H8   H  0  1  N  N  N  23.863  20.324   9.788   3.414  -2.113  -1.919  H8   SU6  31  
SU6  H9   H9   H  0  1  N  N  N  27.793  16.406  10.427   1.526   3.074  -0.991  H9   SU6  32  
SU6  H10  H10  H  0  1  N  N  N  26.839  15.259  11.426   0.639   2.760   0.519  H10  SU6  33  
SU6  H11  H11  H  0  1  N  N  N  26.345  15.601   9.733   2.405   2.551   0.465  H11  SU6  34  
SU6  H12  H12  H  0  1  N  N  N  26.885  15.910  13.468  -1.369   1.944  -0.796  H12  SU6  35  
SU6  H15  H15  H  0  1  N  N  N  27.798  18.378  19.089  -6.222  -1.411   1.165  H15  SU6  36  
SU6  H16  H16  H  0  1  N  N  N  29.504  16.602  19.175  -7.470   0.613   0.557  H16  SU6  37  
SU6  H17  H17  H  0  1  N  N  N  29.878  15.158  17.204  -6.306   2.559  -0.393  H17  SU6  38  
SU6  H18  H18  H  0  1  N  N  N  28.543  15.494  15.154  -3.871   2.490  -0.748  H18  SU6  39  
SU6  H19  H19  H  0  1  N  N  N  26.429  19.375   8.230   3.768   0.685   1.443  H19  SU6  40  
SU6  H20  H20  H  0  1  N  N  N  24.759  16.906   8.572   4.314  -0.291  -1.397  H20  SU6  41  
#   #
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
SU6  O2   C1   DOUB  N  N   1  
SU6  O1   C1   SING  N  N   2  
SU6  C1   C2   SING  N  N   3  
SU6  C2   C3   SING  N  N   4  
SU6  C3   C4   SING  N  N   5  
SU6  C4   C7   SING  Y  N   6  
SU6  C4   C5   DOUB  Y  N   7  
SU6  C8   C7   SING  N  N   8  
SU6  C6   C5   SING  N  N   9  
SU6  C7   C9   DOUB  Y  N  10  
SU6  C5   N1   SING  Y  N  11  
SU6  C9   N1   SING  Y  N  12  
SU6  C9   C10  SING  N  N  13  
SU6  C10  C11  DOUB  N  Z  14  
SU6  O3   C12  DOUB  N  N  15  
SU6  C11  C12  SING  N  N  16  
SU6  C11  C13  SING  N  N  17  
SU6  C12  N2   SING  N  N  18  
SU6  C13  C18  DOUB  Y  N  19  
SU6  C13  C14  SING  Y  N  20  
SU6  C18  C17  SING  Y  N  21  
SU6  N2   C14  SING  N  N  22  
SU6  C14  C15  DOUB  Y  N  23  
SU6  C17  C16  DOUB  Y  N  24  
SU6  C15  C16  SING  Y  N  25  
SU6  N1   H1   SING  N  N  26  
SU6  O1   H2   SING  N  N  27  
SU6  C2   H3   SING  N  N  28  
SU6  N2   H4   SING  N  N  29  
SU6  C3   H5   SING  N  N  30  
SU6  C6   H6   SING  N  N  31  
SU6  C6   H7   SING  N  N  32  
SU6  C6   H8   SING  N  N  33  
SU6  C8   H9   SING  N  N  34  
SU6  C8   H10  SING  N  N  35  
SU6  C8   H11  SING  N  N  36  
SU6  C10  H12  SING  N  N  37  
SU6  C15  H15  SING  N  N  38  
SU6  C16  H16  SING  N  N  39  
SU6  C17  H17  SING  N  N  40  
SU6  C18  H18  SING  N  N  41  
SU6  C2   H19  SING  N  N  42  
SU6  C3   H20  SING  N  N  43  
#   #
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
SU6  SMILES            ACDLabs               12.01  "O=C(O)CCc1c(c(nc1C)/C=C3/c2ccccc2NC3=O)C"  
SU6  InChI             InChI                 1.03   "InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-"  
SU6  InChIKey          InChI                 1.03   NHFDRBXTEDBWCZ-ZROIWOOFSA-N  
SU6  SMILES_CANONICAL  CACTVS                3.370  "Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1CCC(O)=O"  
SU6  SMILES            CACTVS                3.370  "Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1CCC(O)=O"  
SU6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1c(c([nH]c1/C=C\2/c3ccccc3NC2=O)C)CCC(=O)O"  
SU6  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1c(c([nH]c1C=C2c3ccccc3NC2=O)C)CCC(=O)O"  
#   #
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
SU6  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid"  
SU6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "3-[2,4-dimethyl-5-[(Z)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SU6  "Create component"  2013-04-02  RCSB  
SU6  "Initial release"   2013-06-19  RCSB  
SU6  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SU6
_pdbx_chem_comp_synonyms.name        SU6668
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
