data_30P
# 
_chem_comp.id                                    30P 
_chem_comp.name                                  "N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 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                     2014-05-15 
_chem_comp.pdbx_modified_date                    2014-11-07 
_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                        381.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     30P 
_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        4PKU 
_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 
30P C21 C1  C 0 1 Y N N 7.879  15.360 23.716 5.028  0.196  -0.567 C21 30P 1  
30P C20 C2  C 0 1 Y N N 8.554  16.119 24.667 3.731  -0.211 -0.853 C20 30P 2  
30P C22 C3  C 0 1 Y N N 7.011  14.352 24.119 5.264  1.487  -0.114 C22 30P 3  
30P C23 C4  C 0 1 Y N N 6.820  14.103 25.472 4.208  2.363  0.052  C23 30P 4  
30P C24 C5  C 0 1 Y N N 7.498  14.860 26.421 2.918  1.954  -0.233 C24 30P 5  
30P C19 C6  C 0 1 Y N N 8.363  15.875 26.026 2.680  0.669  -0.685 C19 30P 6  
30P C18 C7  C 0 1 N N N 9.088  16.664 27.104 1.272  0.228  -0.994 C18 30P 7  
30P N6  N1  N 0 1 N N N 9.632  17.953 26.685 0.574  -0.089 0.254  N6  30P 8  
30P C1  C8  C 0 1 N N R 11.080 18.017 26.468 0.664  -1.437 0.821  C1  30P 9  
30P C28 C9  C 0 1 N N N 11.633 16.741 25.839 2.134  -1.830 0.972  C28 30P 10 
30P C2  C10 C 0 1 N N N 11.862 18.282 27.724 -0.026 -2.414 -0.095 C2  30P 11 
30P N4  N2  N 0 1 N N N 12.734 19.292 27.756 -0.464 -3.595 0.385  N4  30P 12 
30P O5  O1  O 0 1 N N N 13.634 19.297 28.751 -1.112 -4.513 -0.476 O5  30P 13 
30P O3  O2  O 0 1 N N N 11.755 17.475 28.929 -0.187 -2.138 -1.265 O3  30P 14 
30P S7  S1  S 0 1 N N N 8.749  19.181 26.521 -0.316 1.076  1.024  S7  30P 15 
30P O8  O3  O 0 1 N N N 7.486  18.779 25.969 -0.246 0.782  2.413  O8  30P 16 
30P O9  O4  O 0 1 N N N 9.393  20.122 25.651 0.090  2.321  0.472  O9  30P 17 
30P C10 C11 C 0 1 Y N N 8.523  19.874 27.943 -1.997 0.846  0.551  C10 30P 18 
30P C15 C12 C 0 1 Y N N 9.234  21.024 28.268 -2.845 0.104  1.351  C15 30P 19 
30P C14 C13 C 0 1 Y N N 9.047  21.634 29.502 -4.164 -0.078 0.980  C14 30P 20 
30P C13 C14 C 0 1 Y N N 8.149  21.092 30.415 -4.636 0.485  -0.193 C13 30P 21 
30P F16 F1  F 0 1 N N N 7.963  21.681 31.609 -5.925 0.308  -0.556 F16 30P 22 
30P C12 C15 C 0 1 Y N N 7.440  19.947 30.094 -3.786 1.229  -0.994 C12 30P 23 
30P C11 C16 C 0 1 Y N N 7.627  19.335 28.859 -2.469 1.413  -0.619 C11 30P 24 
30P C17 C17 C 0 1 N N N 6.468  19.364 31.085 -4.299 1.842  -2.272 C17 30P 25 
30P N1  N3  N 0 1 N N N 8.078  15.621 22.264 6.093  -0.694 -0.730 N1  30P 26 
30P H1  H1  H 0 1 N N N 9.229  16.901 24.351 3.544  -1.215 -1.205 H1  30P 27 
30P H2  H2  H 0 1 N N N 6.486  13.763 23.381 6.271  1.807  0.109  H2  30P 28 
30P H3  H3  H 0 1 N N N 6.145  13.321 25.787 4.390  3.367  0.404  H3  30P 29 
30P H4  H4  H 0 1 N N N 7.352  14.658 27.472 2.094  2.640  -0.102 H4  30P 30 
30P H5  H5  H 0 1 N N N 8.378  16.847 27.924 0.746  1.031  -1.511 H5  30P 31 
30P H6  H6  H 0 1 N N N 9.922  16.048 27.471 1.300  -0.657 -1.630 H6  30P 32 
30P H7  H7  H 0 1 N N N 11.284 18.842 25.769 0.181  -1.453 1.798  H7  30P 33 
30P H8  H8  H 0 1 N N N 12.719 16.842 25.698 2.689  -1.000 1.410  H8  30P 34 
30P H9  H9  H 0 1 N N N 11.427 15.887 26.501 2.213  -2.702 1.622  H9  30P 35 
30P H10 H10 H 0 1 N N N 11.151 16.574 24.864 2.549  -2.068 -0.007 H10 30P 36 
30P H11 H11 H 0 1 N N N 12.717 20.016 27.066 -0.335 -3.815 1.321  H11 30P 37 
30P H12 H12 H 0 1 N N N 13.424 18.610 29.372 -1.390 -5.331 -0.042 H12 30P 38 
30P H13 H13 H 0 1 N N N 9.933  21.444 27.560 -2.476 -0.335 2.267  H13 30P 39 
30P H14 H14 H 0 1 N N N 9.598  22.528 29.752 -4.826 -0.658 1.606  H14 30P 40 
30P H15 H15 H 0 1 N N N 7.075  18.440 28.611 -1.807 1.997  -1.241 H15 30P 41 
30P H16 H16 H 0 1 N N N 6.990  18.640 31.729 -4.607 2.870  -2.084 H16 30P 42 
30P H17 H17 H 0 1 N N N 6.049  20.170 31.705 -3.508 1.831  -3.023 H17 30P 43 
30P H18 H18 H 0 1 N N N 5.655  18.856 30.546 -5.151 1.267  -2.634 H18 30P 44 
30P H19 H19 H 0 1 N N N 8.728  16.372 22.146 7.004  -0.389 -0.599 H19 30P 45 
30P H20 H20 H 0 1 N N N 8.436  14.798 21.823 5.920  -1.616 -0.976 H20 30P 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 
30P N1  C21 SING N N 1  
30P C21 C22 DOUB Y N 2  
30P C21 C20 SING Y N 3  
30P C22 C23 SING Y N 4  
30P C20 C19 DOUB Y N 5  
30P C23 C24 DOUB Y N 6  
30P O9  S7  DOUB N N 7  
30P C28 C1  SING N N 8  
30P O8  S7  DOUB N N 9  
30P C19 C24 SING Y N 10 
30P C19 C18 SING N N 11 
30P C1  N6  SING N N 12 
30P C1  C2  SING N N 13 
30P S7  N6  SING N N 14 
30P S7  C10 SING N N 15 
30P N6  C18 SING N N 16 
30P C2  N4  SING N N 17 
30P C2  O3  DOUB N N 18 
30P N4  O5  SING N N 19 
30P C10 C15 DOUB Y N 20 
30P C10 C11 SING Y N 21 
30P C15 C14 SING Y N 22 
30P C11 C12 DOUB Y N 23 
30P C14 C13 DOUB Y N 24 
30P C12 C13 SING Y N 25 
30P C12 C17 SING N N 26 
30P C13 F16 SING N N 27 
30P C20 H1  SING N N 28 
30P C22 H2  SING N N 29 
30P C23 H3  SING N N 30 
30P C24 H4  SING N N 31 
30P C18 H5  SING N N 32 
30P C18 H6  SING N N 33 
30P C1  H7  SING N N 34 
30P C28 H8  SING N N 35 
30P C28 H9  SING N N 36 
30P C28 H10 SING N N 37 
30P N4  H11 SING N N 38 
30P O5  H12 SING N N 39 
30P C15 H13 SING N N 40 
30P C14 H14 SING N N 41 
30P C11 H15 SING N N 42 
30P C17 H16 SING N N 43 
30P C17 H17 SING N N 44 
30P C17 H18 SING N N 45 
30P N1  H19 SING N N 46 
30P N1  H20 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 
30P SMILES           ACDLabs              12.01 "Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc(N)c2)C"                                                                                                
30P InChI            InChI                1.03  "InChI=1S/C17H20FN3O4S/c1-11-8-15(6-7-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-4-3-5-14(19)9-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1" 
30P InChIKey         InChI                1.03  OULLBGRQWIKSBM-GFCCVEGCSA-N                                                                                                                        
30P SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO"                                                                                         
30P SMILES           CACTVS               3.385 "C[CH](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO"                                                                                           
30P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)[C@H](C)C(=O)NO"                                                                                              
30P SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)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 
30P "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide"             
30P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(3-aminophenyl)methyl-(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 
30P "Create component"  2014-05-15 RCSB 
30P "Modify descriptor" 2014-09-05 RCSB 
30P "Initial release"   2014-11-12 RCSB 
# 
