data_SU1
#

_chem_comp.id                                   SU1
_chem_comp.name                                 "3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H16 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SU5402
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                       296.321
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SU1
_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       1FGI
_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
SU1  N1      N1      N  0  1  N  N  N   5.732  2.150  20.440   1.322   0.471  -3.508  N1      SU1   1  
SU1  C2      C2      C  0  1  N  N  N   6.513  2.473  21.517   1.505   0.339  -2.183  C2      SU1   2  
SU1  O2      O2      O  0  1  N  N  N   6.448  1.820  22.556   2.554   0.502  -1.585  O2      SU1   3  
SU1  C3      C3      C  0  1  N  N  N   7.309  3.536  21.227   0.219  -0.035  -1.582  C3      SU1   4  
SU1  C4      C4      C  0  1  Y  N  N   7.441  4.933  19.022  -2.085  -0.404  -2.807  C4      SU1   5  
SU1  C5      C5      C  0  1  Y  N  N   6.897  5.014  17.734  -2.707  -0.386  -4.038  C5      SU1   6  
SU1  C6      C6      C  0  1  Y  N  N   5.911  4.099  17.301  -1.985  -0.070  -5.177  C6      SU1   7  
SU1  C7      C7      C  0  1  Y  N  N   5.448  3.103  18.122  -0.640   0.228  -5.097  C7      SU1   8  
SU1  C8      C8      C  0  1  Y  N  N   5.994  3.025  19.418   0.004   0.215  -3.865  C8      SU1   9  
SU1  C9      C9      C  0  1  Y  N  N   6.985  3.922  19.882  -0.728  -0.111  -2.716  C9      SU1  10  
SU1  C10     C10     C  0  1  N  N  N   8.361  4.193  22.103  -0.047  -0.272  -0.247  C10     SU1  11  
SU1  "N1'"   "N1'"   N  0  1  Y  N  N   8.447  2.674  24.108   2.288  -0.770   0.452  "N1'"   SU1  12  
SU1  "C2'"   "C2'"   C  0  1  Y  N  N   8.924  3.703  23.405   1.009  -0.312   0.686  "C2'"   SU1  13  
SU1  "C3'"   "C3'"   C  0  1  Y  N  N   9.988  4.257  24.049   0.950   0.096   2.010  "C3'"   SU1  14  
SU1  "C4'"   "C4'"   C  0  1  Y  N  N  10.199  3.500  25.175   2.215  -0.115   2.560  "C4'"   SU1  15  
SU1  "C5'"   "C5'"   C  0  1  Y  N  N   9.211  2.546  25.187   3.008  -0.645   1.595  "C5'"   SU1  16  
SU1  C11     C11     C  0  1  N  N  N  11.289  3.721  26.233   2.627   0.185   3.978  C11     SU1  17  
SU1  C12     C12     C  0  1  N  N  N  10.812  5.424  23.535  -0.249   0.670   2.718  C12     SU1  18  
SU1  C13     C13     C  0  1  N  N  N  11.712  4.987  22.430  -1.059  -0.463   3.349  C13     SU1  19  
SU1  C14     C14     C  0  1  N  N  N  12.473  6.113  21.716  -2.260   0.110   4.057  C14     SU1  20  
SU1  O3      O3      O  0  1  N  N  N  11.937  7.249  21.571  -2.448   1.304   4.057  O3      SU1  21  
SU1  O4      O4      O  0  1  N  N  N  13.610  5.815  21.260  -3.120  -0.704   4.688  O4      SU1  22  
SU1  HN1     HN1     H  0  1  N  N  N   5.062  1.381  20.404   2.021   0.715  -4.135  HN1     SU1  23  
SU1  H4      H4      H  0  1  N  N  N   8.211  5.649  19.351  -2.647  -0.650  -1.918  H4      SU1  24  
SU1  H5      H5      H  0  1  N  N  N   7.249  5.807  17.053  -3.759  -0.619  -4.114  H5      SU1  25  
SU1  H6      H6      H  0  1  N  N  N   5.487  4.164  16.284  -2.479  -0.058  -6.138  H6      SU1  26  
SU1  H7      H7      H  0  1  N  N  N   4.677  2.402  17.759  -0.088   0.473  -5.992  H7      SU1  27  
SU1  H101    1H10    H  0  0  N  N  N   8.770  5.153  21.746  -1.064  -0.427   0.081  H101    SU1  28  
SU1  "HN1'"  "'HN1"  H  0  0  N  N  N   7.645  2.092  23.865   2.618  -1.122  -0.388  "HN1'"  SU1  29  
SU1  "H5'1"  "1H5'"  H  0  0  N  N  N   9.051  1.777  25.962   4.044  -0.923   1.717  "H5'1"  SU1  30  
SU1  H111    1H11    H  0  0  N  N  N  11.460  3.106  27.147   3.012   1.202   4.037  H111    SU1  31  
SU1  H112    2H11    H  0  0  N  N  N  12.258  3.737  25.682   1.763   0.085   4.636  H112    SU1  32  
SU1  H113    3H11    H  0  0  N  N  N  11.175  4.773  26.582   3.402  -0.515   4.288  H113    SU1  33  
SU1  H121    1H12    H  0  0  N  N  N  10.168  6.281  23.229   0.082   1.357   3.496  H121    SU1  34  
SU1  H122    2H12    H  0  0  N  N  N  11.377  5.923  24.355  -0.872   1.206   2.001  H122    SU1  35  
SU1  H131    1H13    H  0  0  N  N  N  12.428  4.217  22.802  -1.391  -1.150   2.570  H131    SU1  36  
SU1  H132    2H13    H  0  0  N  N  N  11.140  4.381  21.688  -0.437  -0.999   4.065  H132    SU1  37  
SU1  HO4     HO4     H  0  1  N  N  N  14.080  6.511  20.818  -3.890  -0.335   5.142  HO4     SU1  38  
#   #
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
SU1  N1     C2      SING  N  N   1  
SU1  N1     C8      SING  N  N   2  
SU1  N1     HN1     SING  N  N   3  
SU1  C2     O2      DOUB  N  N   4  
SU1  C2     C3      SING  N  N   5  
SU1  C3     C9      SING  N  N   6  
SU1  C3     C10     DOUB  N  Z   7  
SU1  C4     C5      SING  Y  N   8  
SU1  C4     C9      DOUB  Y  N   9  
SU1  C4     H4      SING  N  N  10  
SU1  C5     C6      DOUB  Y  N  11  
SU1  C5     H5      SING  N  N  12  
SU1  C6     C7      SING  Y  N  13  
SU1  C6     H6      SING  N  N  14  
SU1  C7     C8      DOUB  Y  N  15  
SU1  C7     H7      SING  N  N  16  
SU1  C8     C9      SING  Y  N  17  
SU1  C10    "C2'"   SING  N  N  18  
SU1  C10    H101    SING  N  N  19  
SU1  "N1'"  "C2'"   SING  Y  N  20  
SU1  "N1'"  "C5'"   SING  Y  N  21  
SU1  "N1'"  "HN1'"  SING  N  N  22  
SU1  "C2'"  "C3'"   DOUB  Y  N  23  
SU1  "C3'"  "C4'"   SING  Y  N  24  
SU1  "C3'"  C12     SING  N  N  25  
SU1  "C4'"  "C5'"   DOUB  Y  N  26  
SU1  "C4'"  C11     SING  N  N  27  
SU1  "C5'"  "H5'1"  SING  N  N  28  
SU1  C11    H111    SING  N  N  29  
SU1  C11    H112    SING  N  N  30  
SU1  C11    H113    SING  N  N  31  
SU1  C12    C13     SING  N  N  32  
SU1  C12    H121    SING  N  N  33  
SU1  C12    H122    SING  N  N  34  
SU1  C13    C14     SING  N  N  35  
SU1  C13    H131    SING  N  N  36  
SU1  C13    H132    SING  N  N  37  
SU1  C14    O3      DOUB  N  N  38  
SU1  C14    O4      SING  N  N  39  
SU1  O4     HO4     SING  N  N  40  
#   #
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
SU1  SMILES            ACDLabs               10.04  "O=C(O)CCc1c(cnc1/C=C3/c2ccccc2NC3=O)C"  
SU1  SMILES_CANONICAL  CACTVS                3.341  "Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CCC(O)=O"  
SU1  SMILES            CACTVS                3.341  "Cc1c[nH]c(C=C2C(=O)Nc3ccccc23)c1CCC(O)=O"  
SU1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cc1c[nH]c(c1CCC(=O)O)\C=C/2\c3ccccc3NC2=O"  
SU1  SMILES            "OpenEye OEToolkits"  1.5.0  "Cc1c[nH]c(c1CCC(=O)O)C=C2c3ccccc3NC2=O"  
SU1  InChI             InChI                 1.03   "InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-"  
SU1  InChIKey          InChI                 1.03   JNDVEAXZWJIOKB-JYRVWZFOSA-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
SU1  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-{4-methyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid"  
SU1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-[4-methyl-2-[(Z)-(2-oxo-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
SU1  "Create component"   1999-07-08  RCSB  
SU1  "Modify descriptor"  2011-06-04  RCSB  
SU1  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SU1
_pdbx_chem_comp_synonyms.name        SU5402
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
