data_21C
# 
_chem_comp.id                                    21C 
_chem_comp.name                                  "N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 Cl2 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-14 
_chem_comp.pdbx_modified_date                    2013-11-22 
_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                        410.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     21C 
_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        4LYF 
_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 
21C C13  C13  C  0 1 N N N 7.590  6.480  25.242 -3.995 -0.690 0.034  C13  21C 1  
21C C17  C17  C  0 1 N N N 8.961  6.688  28.331 -5.428 2.282  0.065  C17  21C 2  
21C C20  C20  C  0 1 N N N 6.307  6.152  24.537 -3.574 -2.123 -0.299 C20  21C 3  
21C C21  C21  C  0 1 N N N 6.494  5.138  23.440 -2.477 -2.568 0.673  C21  21C 4  
21C CL1  CL1  CL 0 0 N N N 4.423  12.070 20.113 7.269  1.466  -0.290 CL1  21C 5  
21C C02  C02  C  0 1 Y N N 5.663  10.871 20.315 5.801  0.547  -0.182 C02  21C 6  
21C C03  C03  C  0 1 Y N N 5.652  9.765  19.458 4.602  1.189  0.074  C03  21C 7  
21C CL2  CL2  CL 0 0 N N N 4.414  9.673  18.266 4.569  2.911  0.287  CL2  21C 8  
21C C05  C05  C  0 1 Y N N 6.589  8.762  19.549 3.429  0.460  0.161  C05  21C 9  
21C C06  C06  C  0 1 Y N N 7.576  8.880  20.489 3.454  -0.916 -0.009 C06  21C 10 
21C N07  N07  N  0 1 N N N 8.584  7.881  20.644 2.268  -1.656 0.078  N07  21C 11 
21C C08  C08  C  0 1 N N N 8.327  6.496  20.263 0.999  -0.976 0.349  C08  21C 12 
21C C09  C09  C  0 1 N N N 7.216  5.894  21.094 -0.115 -1.990 0.392  C09  21C 13 
21C N10  N10  N  0 1 N N N 7.463  5.659  22.515 -1.380 -1.591 0.628  N10  21C 14 
21C C11  C11  C  0 1 N N N 8.742  5.924  23.154 -1.690 -0.171 0.845  C11  21C 15 
21C C12  C12  C  0 1 N N N 8.653  6.880  24.278 -2.796 0.247  -0.129 C12  21C 16 
21C N14  N14  N  0 1 N N N 7.457  7.559  26.122 -5.067 -0.272 -0.872 N14  21C 17 
21C S15  S15  S  0 1 N N N 7.357  7.203  27.732 -6.272 0.725  -0.327 S15  21C 18 
21C O16  O16  O  0 1 N N N 6.941  8.395  28.448 -6.736 0.096  0.860  O16  21C 19 
21C C18  C18  C  0 1 N N N 10.117 7.569  27.879 -6.447 3.297  0.586  C18  21C 20 
21C O19  O19  O  0 1 N N N 6.388  6.190  28.030 -7.126 0.889  -1.450 O19  21C 21 
21C O22  O22  O  0 1 N N N 6.105  5.635  20.598 0.127  -3.165 0.214  O22  21C 22 
21C C23  C23  C  0 1 Y N N 7.599  9.985  21.357 4.662  -1.562 -0.267 C23  21C 23 
21C O24  O24  O  0 1 N N N 8.609  10.045 22.315 4.691  -2.911 -0.435 O24  21C 24 
21C C25  C25  C  0 1 Y N N 6.643  10.988 21.265 5.831  -0.826 -0.359 C25  21C 25 
21C H131 H131 H  0 0 N N N 7.927  5.588  25.789 -4.352 -0.646 1.063  H131 21C 26 
21C H171 H171 H  0 0 N N N 8.935  6.693  29.431 -4.671 2.103  0.829  H171 21C 27 
21C H172 H172 H  0 0 N N N 9.149  5.665  27.974 -4.952 2.673  -0.834 H172 21C 28 
21C H201 H201 H  0 0 N N N 5.594  5.749  25.272 -4.434 -2.786 -0.205 H201 21C 29 
21C H202 H202 H  0 0 N N N 5.900  7.075  24.098 -3.194 -2.162 -1.320 H202 21C 30 
21C H211 H211 H  0 0 N N N 6.856  4.190  23.865 -2.882 -2.616 1.684  H211 21C 31 
21C H212 H212 H  0 0 N N N 5.538  4.967  22.923 -2.105 -3.549 0.379  H212 21C 32 
21C H051 H051 H  0 0 N N N 6.547  7.903  18.895 2.494  0.962  0.361  H051 21C 33 
21C H071 H071 H  0 0 N N N 9.371  8.184  20.106 2.287  -2.618 -0.041 H071 21C 34 
21C H081 H081 H  0 0 N N N 8.038  6.464  19.202 1.060  -0.462 1.308  H081 21C 35 
21C H082 H082 H  0 0 N N N 9.244  5.908  20.411 0.800  -0.251 -0.440 H082 21C 36 
21C H111 H111 H  0 0 N N N 9.144  4.974  23.536 -2.031 -0.024 1.870  H111 21C 37 
21C H112 H112 H  0 0 N N N 9.429  6.336  22.400 -0.798 0.428  0.665  H112 21C 38 
21C H121 H121 H  0 0 N N N 8.420  7.879  23.882 -2.422 0.185  -1.151 H121 21C 39 
21C H122 H122 H  0 0 N N N 9.620  6.909  24.802 -3.102 1.271  0.086  H122 21C 40 
21C H141 H141 H  0 0 N N N 8.251  8.154  25.993 -5.071 -0.580 -1.792 H141 21C 41 
21C H182 H182 H  0 0 N N N 11.059 7.179  28.292 -7.204 3.476  -0.178 H182 21C 42 
21C H183 H183 H  0 0 N N N 10.171 7.568  26.780 -6.923 2.906  1.485  H183 21C 43 
21C H2   H2   H  0 1 N Y N 9.957  8.597  28.237 -5.940 4.233  0.821  H2   21C 44 
21C H241 H241 H  0 0 N N N 8.509  10.836 22.832 4.570  -3.196 -1.352 H241 21C 45 
21C H251 H251 H  0 0 N N N 6.671  11.841 21.927 6.767  -1.323 -0.563 H251 21C 46 
# 
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 
21C C13 C20  SING N N 1  
21C C13 C12  SING N N 2  
21C C13 N14  SING N N 3  
21C C17 S15  SING N N 4  
21C C17 C18  SING N N 5  
21C C20 C21  SING N N 6  
21C C21 N10  SING N N 7  
21C CL1 C02  SING N N 8  
21C C02 C03  DOUB Y N 9  
21C C02 C25  SING Y N 10 
21C C03 CL2  SING N N 11 
21C C03 C05  SING Y N 12 
21C C05 C06  DOUB Y N 13 
21C C06 N07  SING N N 14 
21C C06 C23  SING Y N 15 
21C N07 C08  SING N N 16 
21C C08 C09  SING N N 17 
21C C09 N10  SING N N 18 
21C C09 O22  DOUB N N 19 
21C N10 C11  SING N N 20 
21C C11 C12  SING N N 21 
21C N14 S15  SING N N 22 
21C S15 O16  DOUB N N 23 
21C S15 O19  DOUB N N 24 
21C C23 O24  SING N N 25 
21C C23 C25  DOUB Y N 26 
21C C13 H131 SING N N 27 
21C C17 H171 SING N N 28 
21C C17 H172 SING N N 29 
21C C20 H201 SING N N 30 
21C C20 H202 SING N N 31 
21C C21 H211 SING N N 32 
21C C21 H212 SING N N 33 
21C C05 H051 SING N N 34 
21C N07 H071 SING N N 35 
21C C08 H081 SING N N 36 
21C C08 H082 SING N N 37 
21C C11 H111 SING N N 38 
21C C11 H112 SING N N 39 
21C C12 H121 SING N N 40 
21C C12 H122 SING N N 41 
21C N14 H141 SING N N 42 
21C C18 H182 SING N N 43 
21C C18 H183 SING N N 44 
21C C18 H2   SING N N 45 
21C O24 H241 SING N N 46 
21C C25 H251 SING N N 47 
# 
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 
21C SMILES           ACDLabs              12.01 "O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2O"                                                                                 
21C InChI            InChI                1.03  "InChI=1S/C15H21Cl2N3O4S/c1-2-25(23,24)19-10-3-5-20(6-4-10)15(22)9-18-13-7-11(16)12(17)8-14(13)21/h7-8,10,18-19,21H,2-6,9H2,1H3" 
21C InChIKey         InChI                1.03  RIUWVQAWHOOGFK-UHFFFAOYSA-N                                                                                                      
21C SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O"                                                                               
21C SMILES           CACTVS               3.385 "CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O"                                                                               
21C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)Cl)Cl"                                                                                 
21C SMILES           "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)Cl)Cl"                                                                                 
# 
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 
21C "SYSTEMATIC NAME" ACDLabs              12.01 "N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide"                  
21C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[2-[[4,5-bis(chloranyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperidin-4-yl]ethanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
21C "Create component"         2013-08-14 RCSB 
21C "Modify leaving atom flag" 2013-08-15 RCSB 
21C "Initial release"          2013-11-27 RCSB 
# 
