data_N8A
#

_chem_comp.id                                   N8A
_chem_comp.name                                 "4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 N4 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-06
_chem_comp.pdbx_modified_date                   2020-05-01
_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                       336.366
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N8A
_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       6OTP
_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
N8A  CAS  C1   C  0  1  Y  N  N  -1.768   7.397  13.272  -6.311   0.561   0.631  CAS  N8A   1  
N8A  CAT  C2   C  0  1  Y  N  N  -1.700   8.253  14.362  -7.344  -0.303   0.963  CAT  N8A   2  
N8A  CAU  C3   C  0  1  Y  N  N  -0.636   9.140  14.405  -7.307  -1.597   0.467  CAU  N8A   3  
N8A  CAV  C4   C  0  1  Y  N  N   0.296   9.105  13.371  -6.251  -1.981  -0.336  CAV  N8A   4  
N8A  NAW  N1   N  0  1  Y  N  N   0.200   8.260  12.350  -5.285  -1.133  -0.631  NAW  N8A   5  
N8A  CAR  C5   C  0  1  Y  N  N  -0.798   7.393  12.271  -5.289   0.107  -0.182  CAR  N8A   6  
N8A  CAQ  C6   C  0  1  N  N  N  -0.891   6.423  11.061  -4.161   1.036  -0.549  CAQ  N8A   7  
N8A  CAP  C7   C  0  1  N  N  N  -0.410   4.954  11.232  -2.827   0.401  -0.153  CAP  N8A   8  
N8A  NAN  N2   N  0  1  N  N  N  -0.703   4.577  12.594  -1.730   1.304  -0.509  NAN  N8A   9  
N8A  CAM  C8   C  0  1  N  N  N  -2.072   4.421  12.999  -0.456   0.951  -0.252  CAM  N8A  10  
N8A  OAO  O1   O  0  1  N  N  N  -2.971   4.540  12.230  -0.216  -0.118   0.276  OAO  N8A  11  
N8A  NAL  N3   N  0  1  N  N  N  -2.296   4.121  14.381   0.553   1.782  -0.580  NAL  N8A  12  
N8A  CAC  C9   C  0  1  Y  N  N  -3.660   3.982  14.832   1.871   1.458  -0.229  CAC  N8A  13  
N8A  CAD  C10  C  0  1  Y  N  N  -4.028   2.838  15.473   2.284   0.134  -0.227  CAD  N8A  14  
N8A  CAB  C11  C  0  1  Y  N  N  -4.576   5.010  14.659   2.770   2.465   0.114  CAB  N8A  15  
N8A  OAK  O2   O  0  1  N  N  N  -4.220   6.209  14.040   2.372   3.765   0.109  OAK  N8A  16  
N8A  CAA  C12  C  0  1  Y  N  N  -5.878   4.875  15.094   4.071   2.138   0.460  CAA  N8A  17  
N8A  CAF  C13  C  0  1  Y  N  N  -6.238   3.722  15.744   4.475   0.816   0.465  CAF  N8A  18  
N8A  CAE  C14  C  0  1  Y  N  N  -5.312   2.711  15.903   3.584  -0.184   0.120  CAE  N8A  19  
N8A  SAG  S1   S  0  1  N  N  N  -5.829   1.215  16.739   4.107  -1.866   0.122  SAG  N8A  20  
N8A  OAH  O3   O  0  1  N  N  N  -7.433   1.187  16.645   5.218  -1.940   1.005  OAH  N8A  21  
N8A  OAI  O4   O  0  1  N  N  N  -5.300   1.284  18.246   2.934  -2.651   0.283  OAI  N8A  22  
N8A  NAJ  N4   N  0  1  N  N  N  -5.242  -0.109  15.895   4.689  -2.201  -1.392  NAJ  N8A  23  
N8A  H1   H1   H  0  1  N  N  N  -2.599   6.712  13.197  -6.307   1.576   0.999  H1   N8A  24  
N8A  H2   H2   H  0  1  N  N  N  -2.445   8.229  15.144  -8.157   0.025   1.594  H2   N8A  25  
N8A  H3   H3   H  0  1  N  N  N  -0.532   9.841  15.220  -8.095  -2.296   0.706  H3   N8A  26  
N8A  H4   H4   H  0  1  N  N  N   1.129   9.791  13.400  -6.215  -2.987  -0.726  H4   N8A  27  
N8A  H5   H5   H  0  1  N  N  N  -0.296   6.864  10.248  -4.173   1.215  -1.625  H5   N8A  28  
N8A  H6   H6   H  0  1  N  N  N  -1.949   6.383  10.761  -4.284   1.982  -0.023  H6   N8A  29  
N8A  H7   H7   H  0  1  N  N  N  -0.946   4.296  10.533  -2.816   0.222   0.923  H7   N8A  30  
N8A  H8   H8   H  0  1  N  N  N   0.672   4.885  11.044  -2.705  -0.546  -0.679  H8   N8A  31  
N8A  H9   H9   H  0  1  N  N  N   0.038   4.426  13.248  -1.922   2.156  -0.931  H9   N8A  32  
N8A  H10  H10  H  0  1  N  N  N  -1.530   4.011  15.015   0.368   2.605  -1.060  H10  N8A  33  
N8A  H11  H11  H  0  1  N  N  N  -3.313   2.046  15.637   1.591  -0.649  -0.496  H11  N8A  34  
N8A  H12  H12  H  0  1  N  N  N  -3.705   6.024  13.263   2.014   4.070   0.954  H12  N8A  35  
N8A  H13  H13  H  0  1  N  N  N  -6.599   5.661  14.926   4.771   2.917   0.726  H13  N8A  36  
N8A  H14  H14  H  0  1  N  N  N  -7.240   3.606  16.129   5.489   0.563   0.736  H14  N8A  37  
N8A  H15  H15  H  0  1  N  N  N  -5.526  -0.950  16.355   5.391  -2.861  -1.507  H15  N8A  38  
N8A  H16  H16  H  0  1  N  N  N  -5.606  -0.099  14.964   4.329  -1.736  -2.163  H16  N8A  39  
#   #
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
N8A  CAQ  CAP  SING  N  N   1  
N8A  CAQ  CAR  SING  N  N   2  
N8A  CAP  NAN  SING  N  N   3  
N8A  OAO  CAM  DOUB  N  N   4  
N8A  CAR  NAW  DOUB  Y  N   5  
N8A  CAR  CAS  SING  Y  N   6  
N8A  NAW  CAV  SING  Y  N   7  
N8A  NAN  CAM  SING  N  N   8  
N8A  CAM  NAL  SING  N  N   9  
N8A  CAS  CAT  DOUB  Y  N  10  
N8A  CAV  CAU  DOUB  Y  N  11  
N8A  OAK  CAB  SING  N  N  12  
N8A  CAT  CAU  SING  Y  N  13  
N8A  NAL  CAC  SING  N  N  14  
N8A  CAB  CAC  DOUB  Y  N  15  
N8A  CAB  CAA  SING  Y  N  16  
N8A  CAC  CAD  SING  Y  N  17  
N8A  CAA  CAF  DOUB  Y  N  18  
N8A  CAD  CAE  DOUB  Y  N  19  
N8A  CAF  CAE  SING  Y  N  20  
N8A  NAJ  SAG  SING  N  N  21  
N8A  CAE  SAG  SING  N  N  22  
N8A  OAH  SAG  DOUB  N  N  23  
N8A  SAG  OAI  DOUB  N  N  24  
N8A  CAS  H1   SING  N  N  25  
N8A  CAT  H2   SING  N  N  26  
N8A  CAU  H3   SING  N  N  27  
N8A  CAV  H4   SING  N  N  28  
N8A  CAQ  H5   SING  N  N  29  
N8A  CAQ  H6   SING  N  N  30  
N8A  CAP  H7   SING  N  N  31  
N8A  CAP  H8   SING  N  N  32  
N8A  NAN  H9   SING  N  N  33  
N8A  NAL  H10  SING  N  N  34  
N8A  CAD  H11  SING  N  N  35  
N8A  OAK  H12  SING  N  N  36  
N8A  CAA  H13  SING  N  N  37  
N8A  CAF  H14  SING  N  N  38  
N8A  NAJ  H15  SING  N  N  39  
N8A  NAJ  H16  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
N8A  SMILES            ACDLabs               12.01  "c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)=O"  
N8A  InChI             InChI                 1.03   "InChI=1S/C14H16N4O4S/c15-23(21,22)11-4-5-13(19)12(9-11)18-14(20)17-8-6-10-3-1-2-7-16-10/h1-5,7,9,19H,6,8H2,(H2,15,21,22)(H2,17,18,20)"  
N8A  InChIKey          InChI                 1.03   BTQJGTGBPQIYNN-UHFFFAOYSA-N  
N8A  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1"  
N8A  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1"  
N8A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)N"  
N8A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)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
N8A  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide"  
N8A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(2-oxidanyl-5-sulfamoyl-phenyl)-3-(2-pyridin-2-ylethyl)urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
N8A  "Create component"  2019-05-06  RCSB  
N8A  "Initial release"   2020-05-06  RCSB  
##
