data_M28
#

_chem_comp.id                                   M28
_chem_comp.name                                 "3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        P-CARBOXYETHYLBENZENESULFONAMIDE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-10-27
_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                       229.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M28
_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       ?
_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
M28  C1    C1    C  0  1  Y  N  N  -17.285  -0.148  -19.504   1.800  -1.079   2.676  C1    M28   1  
M28  C2    C2    C  0  1  Y  N  N  -17.884   1.150  -19.659   0.764  -0.484   1.955  C2    M28   2  
M28  C3    C3    C  0  1  Y  N  N  -18.491   1.766  -18.553   0.807  -0.463   0.561  C3    M28   3  
M28  C4    C4    C  0  1  Y  N  N  -18.512   1.113  -17.298   1.885  -1.036  -0.112  C4    M28   4  
M28  C5    C5    C  0  1  Y  N  N  -17.894  -0.162  -17.197   2.921  -1.631   0.608  C5    M28   5  
M28  C6    C6    C  0  1  Y  N  N  -17.286  -0.799  -18.262   2.878  -1.652   2.002  C6    M28   6  
M28  S     S     S  0  1  N  N  N  -16.520  -0.961  -20.842   1.746  -1.105   4.421  S     M28   7  
M28  O1    O1    O  0  1  N  N  N  -16.101   0.090  -21.732   3.109  -1.224   4.920  O1    M28   8  
M28  O2    O2    O  0  1  N  N  N  -17.498  -1.907  -21.358   0.903  -0.008   4.874  O2    M28   9  
M28  N3    N3    N  0  1  N  N  N  -15.284  -1.744  -20.210   0.926  -2.578   4.699  N3    M28  10  
M28  C7    C7    C  0  1  N  N  N  -19.142   1.717  -16.104   1.931  -1.014  -1.603  C7    M28  11  
M28  C8    C8    C  0  1  N  N  N  -18.147   1.497  -14.957   1.272  -2.233  -2.259  C8    M28  12  
M28  C9    C9    C  0  1  N  N  N  -18.360   2.025  -13.565   1.376  -2.180  -3.764  C9    M28  13  
M28  O4    O4    O  0  1  N  N  N  -19.064   3.040  -13.382   1.931  -1.278  -4.377  O4    M28  14  
M28  O5    O5    O  0  1  N  N  N  -17.801   1.465  -12.588   0.764  -3.226  -4.372  O5    M28  15  
M28  H2    H2    H  0  1  N  N  N  -17.867   1.647  -20.618  -0.081  -0.034   2.470  H2    M28  16  
M28  H3    H3    H  0  1  N  N  N  -18.943   2.741  -18.660  -0.005   0.003   0.008  H3    M28  17  
M28  H5    H5    H  0  1  N  N  N  -17.900  -0.659  -16.238   3.765  -2.081   0.092  H5    M28  18  
M28  H6    H6    H  0  1  N  N  N  -16.826  -1.769  -18.141   3.690  -2.119   2.554  H6    M28  19  
M28  HN31  1HN3  H  0  0  N  N  N  -14.596  -1.908  -20.917   1.466  -3.366   5.077  HN31  M28  20  
M28  HN32  2HN3  H  0  0  N  N  N  -14.883  -1.196  -19.476  -0.041  -2.534   5.043  HN32  M28  21  
M28  H71   1H7   H  0  1  N  N  N  -19.326   2.790  -16.261   1.463  -0.093  -1.991  H71   M28  22  
M28  H72   2H7   H  0  1  N  N  N  -20.119   1.261  -15.886   2.982  -0.964  -1.934  H72   M28  23  
M28  H81   1H8   H  0  1  N  N  N  -18.080   0.405  -14.842   1.774  -3.155  -1.939  H81   M28  24  
M28  H82   2H8   H  0  1  N  N  N  -17.282   2.088  -15.292   0.225  -2.343  -1.955  H82   M28  25  
M28  HO5   HO5   H  0  1  N  N  N  -18.013   1.934  -11.790   0.791  -3.219  -5.352  HO5   M28  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
M28  C1  S     SING  N  N   1  
M28  C1  C2    DOUB  Y  N   2  
M28  C1  C6    SING  Y  N   3  
M28  C2  C3    SING  Y  N   4  
M28  C2  H2    SING  N  N   5  
M28  C3  C4    DOUB  Y  N   6  
M28  C3  H3    SING  N  N   7  
M28  C4  C5    SING  Y  N   8  
M28  C4  C7    SING  N  N   9  
M28  C5  C6    DOUB  Y  N  10  
M28  C5  H5    SING  N  N  11  
M28  C6  H6    SING  N  N  12  
M28  S   O1    DOUB  N  N  13  
M28  S   O2    DOUB  N  N  14  
M28  S   N3    SING  N  N  15  
M28  N3  HN31  SING  N  N  16  
M28  N3  HN32  SING  N  N  17  
M28  C7  C8    SING  N  N  18  
M28  C7  H71   SING  N  N  19  
M28  C7  H72   SING  N  N  20  
M28  C8  C9    SING  N  N  21  
M28  C8  H81   SING  N  N  22  
M28  C8  H82   SING  N  N  23  
M28  C9  O4    DOUB  N  N  24  
M28  C9  O5    SING  N  N  25  
M28  O5  HO5   SING  N  N  26  
#   #
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
M28  SMILES            ACDLabs               10.04  "O=S(=O)(c1ccc(cc1)CCC(=O)O)N"  
M28  SMILES_CANONICAL  CACTVS                3.341  "N[S](=O)(=O)c1ccc(CCC(O)=O)cc1"  
M28  SMILES            CACTVS                3.341  "N[S](=O)(=O)c1ccc(CCC(O)=O)cc1"  
M28  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1CCC(=O)O)S(=O)(=O)N"  
M28  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1CCC(=O)O)S(=O)(=O)N"  
M28  InChI             InChI                 1.03   "InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)"  
M28  InChIKey          InChI                 1.03   JUEONDBIBADVGD-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
M28  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-(4-sulfamoylphenyl)propanoic acid"  
M28  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-(4-sulfamoylphenyl)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
M28  "Create component"   2006-10-27  RCSB  
M28  "Modify descriptor"  2011-06-04  RCSB  
M28  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     M28
_pdbx_chem_comp_synonyms.name        P-CARBOXYETHYLBENZENESULFONAMIDE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
