data_R21
#

_chem_comp.id                                   R21
_chem_comp.name                                 "2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H17 Cl N2 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-06-14
_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                       368.835
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R21
_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       3NB5
_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
R21  CL    CL    CL  0  0  N  N  N  16.075  14.020  10.557   6.862  -2.020   1.053  CL    R21   1  
R21  OAA   OAA   O   0  1  N  N  N  13.920   2.794  16.734  -6.929  -0.752  -1.860  OAA   R21   2  
R21  OAB   OAB   O   0  1  N  N  N  17.632  16.205  11.785   7.608  -1.033  -1.632  OAB   R21   3  
R21  CAC   CAC   C   0  1  Y  N  N  18.221  14.984  11.895   6.573  -0.356  -1.069  CAC   R21   4  
R21  CAD   CAD   C   0  1  Y  N  N  19.446  14.861  12.540   5.970   0.687  -1.755  CAD   R21   5  
R21  CAE   CAE   C   0  1  Y  N  N  20.059  13.617  12.637   4.918   1.375  -1.181  CAE   R21   6  
R21  OAF   OAF   O   0  1  N  N  N  19.943  10.669  14.499   2.025   0.125  -0.377  OAF   R21   7  
R21  CAG   CAG   C   0  1  Y  N  N  15.648   6.228  14.704  -3.397   0.070   1.470  CAG   R21   8  
R21  CAH   CAH   C   0  1  Y  N  N  15.172   5.182  15.486  -4.589  -0.539   1.126  CAH   R21   9  
R21  CAI   CAI   C   0  1  Y  N  N  16.028   4.156  15.871  -5.260  -0.149  -0.019  CAI   R21  10  
R21  SAJ   SAJ   S   0  1  N  N  N  15.418   2.809  16.807  -6.779  -0.927  -0.458  SAJ   R21  11  
R21  NAK   NAK   N   0  1  N  N  N  16.017   1.418  16.205  -7.997  -0.059   0.254  NAK   R21  12  
R21  CAL   CAL   C   0  1  Y  N  N  17.605  13.862  11.350   6.115  -0.710   0.193  CAL   R21  13  
R21  CAM   CAM   C   0  1  Y  N  N  18.219  12.618  11.447   5.062  -0.019   0.763  CAM   R21  14  
R21  CAN   CAN   C   0  1  Y  N  N  19.447  12.496  12.088   4.467   1.025   0.078  CAN   R21  15  
R21  CAO   CAO   C   0  1  N  N  N  20.155  11.140  12.145   3.320   1.777   0.702  CAO   R21  16  
R21  CAP   CAP   C   0  1  N  N  N  19.670  10.329  13.348   2.020   1.112   0.327  CAP   R21  17  
R21  NAQ   NAQ   N   0  1  N  N  N  18.954   9.252  13.037   0.852   1.615   0.775  NAQ   R21  18  
R21  CAR   CAR   C   0  1  N  N  N  18.406   8.338  14.051  -0.411   0.970   0.410  CAR   R21  19  
R21  CAS   CAS   C   0  1  N  N  N  17.478   7.340  13.355  -1.576   1.733   1.044  CAS   R21  20  
R21  CAT   CAT   C   0  1  Y  N  N  16.979   6.248  14.304  -2.875   1.069   0.669  CAT   R21  21  
R21  CAU   CAU   C   0  1  Y  N  N  17.838   5.228  14.698  -3.545   1.458  -0.476  CAU   R21  22  
R21  CAV   CAV   C   0  1  Y  N  N  17.362   4.183  15.481  -4.737   0.849  -0.820  CAV   R21  23  
R21  OAW   OAW   O   0  1  N  N  N  15.855   2.955  18.235  -6.774  -2.201   0.170  OAW   R21  24  
R21  HOAB  HOAB  H   0  0  N  N  N  16.807  16.119  11.322   8.477  -0.660  -1.432  HOAB  R21  25  
R21  HAD   HAD   H   0  1  N  N  N  19.922  15.732  12.966   6.322   0.962  -2.739  HAD   R21  26  
R21  HAE   HAE   H   0  1  N  N  N  21.011  13.521  13.139   4.448   2.187  -1.715  HAE   R21  27  
R21  HAG   HAG   H   0  1  N  N  N  14.983   7.026  14.407  -2.876  -0.231   2.366  HAG   R21  28  
R21  HAH   HAH   H   0  1  N  N  N  14.137   5.166  15.795  -4.997  -1.319   1.751  HAH   R21  29  
R21  HNAK  HNAK  H   0  0  N  N  N  17.016   1.435  16.257  -8.920  -0.329   0.132  HNAK  R21  30  
R21  HNAA  HNAA  H   0  0  N  N  N  15.669   0.647  16.738  -7.786   0.719   0.794  HNAA  R21  31  
R21  HAM   HAM   H   0  1  N  N  N  17.742  11.746  11.024   4.705  -0.294   1.745  HAM   R21  32  
R21  HAO   HAO   H   0  1  N  N  N  19.937  10.581  11.223   3.430   1.773   1.787  HAO   R21  33  
R21  HAOA  HAOA  H   0  0  N  N  N  21.239  11.304  12.235   3.320   2.805   0.341  HAOA  R21  34  
R21  HNAQ  HNAQ  H   0  0  N  N  N  18.781   9.055  12.072   0.849   2.405   1.339  HNAQ  R21  35  
R21  HAR   HAR   H   0  1  N  N  N  19.226   7.799  14.549  -0.521   0.973  -0.674  HAR   R21  36  
R21  HARA  HARA  H   0  0  N  N  N  17.842   8.910  14.802  -0.411  -0.059   0.772  HARA  R21  37  
R21  HAS   HAS   H   0  1  N  N  N  16.608   7.887  12.964  -1.465   1.730   2.129  HAS   R21  38  
R21  HASA  HASA  H   0  0  N  N  N  18.032   6.862  12.534  -1.576   2.761   0.683  HASA  R21  39  
R21  HAU   HAU   H   0  1  N  N  N  18.875   5.248  14.396  -3.137   2.238  -1.101  HAU   R21  40  
R21  HAV   HAV   H   0  1  N  N  N  18.029   3.391  15.787  -5.261   1.153  -1.714  HAV   R21  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
R21  CL   CAL   SING  N  N   1  
R21  OAA  SAJ   DOUB  N  N   2  
R21  OAB  CAC   SING  N  N   3  
R21  CAC  CAD   DOUB  Y  N   4  
R21  CAC  CAL   SING  Y  N   5  
R21  CAD  CAE   SING  Y  N   6  
R21  CAE  CAN   DOUB  Y  N   7  
R21  OAF  CAP   DOUB  N  N   8  
R21  CAG  CAH   DOUB  Y  N   9  
R21  CAG  CAT   SING  Y  N  10  
R21  CAH  CAI   SING  Y  N  11  
R21  CAI  SAJ   SING  N  N  12  
R21  CAI  CAV   DOUB  Y  N  13  
R21  SAJ  NAK   SING  N  N  14  
R21  SAJ  OAW   DOUB  N  N  15  
R21  CAL  CAM   DOUB  Y  N  16  
R21  CAM  CAN   SING  Y  N  17  
R21  CAN  CAO   SING  N  N  18  
R21  CAO  CAP   SING  N  N  19  
R21  CAP  NAQ   SING  N  N  20  
R21  NAQ  CAR   SING  N  N  21  
R21  CAR  CAS   SING  N  N  22  
R21  CAS  CAT   SING  N  N  23  
R21  CAT  CAU   DOUB  Y  N  24  
R21  CAU  CAV   SING  Y  N  25  
R21  OAB  HOAB  SING  N  N  26  
R21  CAD  HAD   SING  N  N  27  
R21  CAE  HAE   SING  N  N  28  
R21  CAG  HAG   SING  N  N  29  
R21  CAH  HAH   SING  N  N  30  
R21  NAK  HNAK  SING  N  N  31  
R21  NAK  HNAA  SING  N  N  32  
R21  CAM  HAM   SING  N  N  33  
R21  CAO  HAO   SING  N  N  34  
R21  CAO  HAOA  SING  N  N  35  
R21  NAQ  HNAQ  SING  N  N  36  
R21  CAR  HAR   SING  N  N  37  
R21  CAR  HARA  SING  N  N  38  
R21  CAS  HAS   SING  N  N  39  
R21  CAS  HASA  SING  N  N  40  
R21  CAU  HAU   SING  N  N  41  
R21  CAV  HAV   SING  N  N  42  
#   #
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
R21  SMILES            ACDLabs               12.01  "Clc1cc(ccc1O)CC(=O)NCCc2ccc(cc2)S(=O)(=O)N"  
R21  SMILES_CANONICAL  CACTVS                3.370  "N[S](=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1"  
R21  SMILES            CACTVS                3.370  "N[S](=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1"  
R21  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1cc(ccc1CCNC(=O)Cc2ccc(c(c2)Cl)O)S(=O)(=O)N"  
R21  SMILES            "OpenEye OEToolkits"  1.7.0  "c1cc(ccc1CCNC(=O)Cc2ccc(c(c2)Cl)O)S(=O)(=O)N"  
R21  InChI             InChI                 1.03   "InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)"  
R21  InChIKey          InChI                 1.03   MALIONKMKPITBV-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
R21  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide"  
R21  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "2-(3-chloro-4-hydroxy-phenyl)-N-[2-(4-sulfamoylphenyl)ethyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R21  "Create component"      2010-06-14  PDBJ  
R21  "Modify aromatic_flag"  2011-06-04  RCSB  
R21  "Modify descriptor"     2011-06-04  RCSB  
R21  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     R21
_pdbx_chem_comp_synonyms.name        "2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
