data_56P
# 
_chem_comp.id                                    56P 
_chem_comp.name                                  "N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H26 F 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                     2015-08-05 
_chem_comp.pdbx_modified_date                    2015-11-06 
_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                        375.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     56P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5D1U 
_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 
56P C1  C1  C 0 1 N N R 11.843 19.153 26.620 0.211  1.681  0.971  C1  56P 1  
56P C2  C2  C 0 1 N N N 12.538 19.185 27.972 -0.434 2.804  0.200  C2  56P 2  
56P C20 C3  C 0 1 N N N 9.086  15.547 25.676 -3.384 -1.224 0.543  C20 56P 3  
56P O5  O1  O 0 1 N N N 14.312 20.003 29.259 -0.717 5.138  -0.249 O5  56P 4  
56P N6  N1  N 0 1 N N N 10.363 19.030 26.593 0.017  0.420  0.251  N6  56P 5  
56P C10 C4  C 0 1 Y N N 9.166  20.848 27.962 2.376  -0.762 -0.532 C10 56P 6  
56P C11 C5  C 0 1 Y N N 8.157  20.356 28.788 3.506  -0.042 -0.189 C11 56P 7  
56P C12 C6  C 0 1 Y N N 7.999  20.876 30.062 4.638  -0.701 0.252  C12 56P 8  
56P C13 C7  C 0 1 Y N N 8.836  21.876 30.515 4.640  -2.082 0.350  C13 56P 9  
56P C14 C8  C 0 1 Y N N 9.841  22.375 29.700 3.508  -2.802 0.006  C14 56P 10 
56P C15 C9  C 0 1 Y N N 10.010 21.855 28.426 2.377  -2.140 -0.435 C15 56P 11 
56P C19 C10 C 0 1 N N N 9.303  17.045 25.488 -2.359 -0.153 0.163  C19 56P 12 
56P C18 C11 C 0 1 N N N 9.940  17.629 26.744 -0.986 -0.542 0.716  C18 56P 13 
56P C28 C12 C 0 1 N N N 12.523 18.008 25.862 -0.428 1.581  2.357  C28 56P 14 
56P N4  N2  N 0 1 N N N 13.552 20.036 28.092 -0.111 4.083  0.475  N4  56P 15 
56P O3  O2  O 0 1 N N N 12.261 18.423 28.888 -1.243 2.556  -0.669 O3  56P 16 
56P S7  S1  S 0 1 N N N 9.386  20.255 26.484 0.931  0.080  -1.087 S7  56P 17 
56P O8  O3  O 0 1 N N N 8.086  19.967 25.898 0.189  -0.859 -1.853 O8  56P 18 
56P O9  O4  O 0 1 N N N 9.984  21.310 25.704 1.368  1.331  -1.602 O9  56P 19 
56P F16 F1  F 0 1 N N N 8.669  22.371 31.755 5.746  -2.728 0.781  F16 56P 20 
56P C17 C13 C 0 1 N N N 6.911  20.350 30.960 5.869  0.083  0.626  C17 56P 21 
56P H1  H1  H 0 1 N N N 12.107 20.085 26.098 1.278  1.878  1.076  H1  56P 22 
56P H2  H2  H 0 1 N N N 10.033 15.107 26.022 -3.080 -2.183 0.122  H2  56P 23 
56P H3  H3  H 0 1 N N N 8.314  15.410 26.448 -3.438 -1.306 1.629  H3  56P 24 
56P H5  H5  H 0 1 N N N 13.963 19.343 29.846 -0.423 6.019  0.019  H5  56P 25 
56P H6  H6  H 0 1 N N N 7.501  19.573 28.436 3.504  1.035  -0.265 H6  56P 26 
56P H7  H7  H 0 1 N N N 10.488 23.164 30.055 3.509  -3.879 0.082  H7  56P 27 
56P H8  H8  H 0 1 N N N 10.798 22.232 27.791 1.494  -2.701 -0.703 H8  56P 28 
56P H9  H9  H 0 1 N N N 9.967  17.214 24.628 -2.304 -0.072 -0.922 H9  56P 29 
56P H10 H10 H 0 1 N N N 8.335  17.535 25.306 -2.662 0.805  0.585  H10 56P 30 
56P H11 H11 H 0 1 N N N 9.208  17.573 27.563 -0.723 -1.540 0.365  H11 56P 31 
56P H12 H12 H 0 1 N N N 10.823 17.025 26.999 -1.018 -0.536 1.805  H12 56P 32 
56P H13 H13 H 0 1 N N N 13.615 18.136 25.906 -1.495 1.383  2.252  H13 56P 33 
56P H14 H14 H 0 1 N N N 12.248 17.048 26.324 0.038  0.769  2.915  H14 56P 34 
56P H15 H15 H 0 1 N N N 12.195 18.017 24.812 -0.284 2.520  2.892  H15 56P 35 
56P H16 H16 H 0 1 N N N 13.764 20.685 27.361 0.536  4.281  1.170  H16 56P 36 
56P H17 H17 H 0 1 N N N 7.298  19.507 31.551 5.828  0.340  1.684  H17 56P 37 
56P H18 H18 H 0 1 N N N 6.576  21.150 31.637 6.756  -0.520 0.432  H18 56P 38 
56P H19 H19 H 0 1 N N N 6.063  20.009 30.348 5.913  0.996  0.032  H19 56P 39 
56P C21 C21 C 0 1 N N N ?      ?      ?      -4.756 -0.836 -0.009 C21 56P 40 
56P C22 C22 C 0 1 N N N ?      ?      ?      -5.781 -1.907 0.371  C22 56P 41 
56P C23 C23 C 0 1 N N N ?      ?      ?      -7.154 -1.518 -0.181 C23 56P 42 
56P N24 N24 N 0 1 N N N ?      ?      ?      -8.137 -2.546 0.183  N24 56P 43 
56P H4  H4  H 0 1 N N N ?      ?      ?      -5.060 0.123  0.412  H4  56P 44 
56P H20 H20 H 0 1 N N N ?      ?      ?      -4.701 -0.754 -1.094 H20 56P 45 
56P H21 H21 H 0 1 N N N ?      ?      ?      -5.478 -2.865 -0.050 H21 56P 46 
56P H22 H22 H 0 1 N N N ?      ?      ?      -5.836 -1.988 1.457  H22 56P 47 
56P H23 H23 H 0 1 N N N ?      ?      ?      -7.457 -0.560 0.240  H23 56P 48 
56P H24 H24 H 0 1 N N N ?      ?      ?      -7.099 -1.437 -1.267 H24 56P 49 
56P H25 H25 H 0 1 N N N ?      ?      ?      -9.053 -2.313 -0.170 H25 56P 50 
56P H26 H26 H 0 1 N N N ?      ?      ?      -7.846 -3.456 -0.141 H26 56P 51 
# 
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 
56P C19 C20 SING N N 1  
56P C19 C18 SING N N 2  
56P O9  S7  DOUB N N 3  
56P C28 C1  SING N N 4  
56P O8  S7  DOUB N N 5  
56P S7  N6  SING N N 6  
56P S7  C10 SING N N 7  
56P N6  C1  SING N N 8  
56P N6  C18 SING N N 9  
56P C1  C2  SING N N 10 
56P C10 C15 DOUB Y N 11 
56P C10 C11 SING Y N 12 
56P C2  N4  SING N N 13 
56P C2  O3  DOUB N N 14 
56P N4  O5  SING N N 15 
56P C15 C14 SING Y N 16 
56P C11 C12 DOUB Y N 17 
56P C14 C13 DOUB Y N 18 
56P C12 C13 SING Y N 19 
56P C12 C17 SING N N 20 
56P C13 F16 SING N N 21 
56P C1  H1  SING N N 22 
56P C20 H2  SING N N 23 
56P C20 H3  SING N N 24 
56P O5  H5  SING N N 25 
56P C11 H6  SING N N 26 
56P C14 H7  SING N N 27 
56P C15 H8  SING N N 28 
56P C19 H9  SING N N 29 
56P C19 H10 SING N N 30 
56P C18 H11 SING N N 31 
56P C18 H12 SING N N 32 
56P C28 H13 SING N N 33 
56P C28 H14 SING N N 34 
56P C28 H15 SING N N 35 
56P N4  H16 SING N N 36 
56P C17 H17 SING N N 37 
56P C17 H18 SING N N 38 
56P C17 H19 SING N N 39 
56P C20 C21 SING N N 40 
56P C21 C22 SING N N 41 
56P C22 C23 SING N N 42 
56P C23 N24 SING N N 43 
56P C21 H4  SING N N 44 
56P C21 H20 SING N N 45 
56P C22 H21 SING N N 46 
56P C22 H22 SING N N 47 
56P C23 H23 SING N N 48 
56P C23 H24 SING N N 49 
56P N24 H25 SING N N 50 
56P N24 H26 SING N N 51 
# 
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 
56P SMILES           ACDLabs              12.01 "C(C(NO)=O)(N(CCCCCCN)S(c1ccc(c(c1)C)F)(=O)=O)C"                                                                                                      
56P InChI            InChI                1.03  "InChI=1S/C16H26FN3O4S/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21)/t13-/m1/s1" 
56P InChIKey         InChI                1.03  GEZZNJHDANMDNY-CYBMUJFWSA-N                                                                                                                           
56P SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO"                                                                                                 
56P SMILES           CACTVS               3.385 "C[CH](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO"                                                                                                   
56P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(CCCCCCN)[C@H](C)C(=O)NO"                                                                                                      
56P SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(CCCCCCN)C(C)C(=O)NO"                                                                                                          
# 
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 
56P "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide"      
56P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[6-azanylhexyl-(4-fluoranyl-3-methyl-phenyl)sulfonyl-amino]-N-oxidanyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
56P "Create component" 2015-08-05 RCSB 
56P "Initial release"  2015-11-11 RCSB 
# 
