data_TCK
# 
_chem_comp.id                                    TCK 
_chem_comp.name                                  N-[(1R)-1-acetyl-5-aminopentyl]-4-methylbenzenesulfonamide 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08
_chem_comp.pdbx_modified_date                    2009-02-17 
_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                        298.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCK 
_chem_comp.pdbx_model_coordinates_details        "not provided" 
_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        4PAD 
_chem_comp.pdbx_subcomponent_list                "LYM TOS" 
_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 
TCK N   N1  N 0 1 N N N 16.098 29.048 11.873 -0.623 0.445  -0.733 N   LYM 1  
TCK CA  C1  C 0 1 N N S 14.903 28.932 12.686 -0.942 -0.798 -0.027 CA  LYM 2  
TCK C   C2  C 0 1 N N N 15.103 28.201 13.997 -0.004 -1.887 -0.477 C   LYM 3  
TCK O   O1  O 0 1 N N N 15.285 27.100 14.164 0.655  -1.740 -1.478 O   LYM 4  
TCK CB  C3  C 0 1 N N N 13.886 28.432 11.704 -2.384 -1.205 -0.338 CB  LYM 5  
TCK CG  C4  C 0 1 N N N 12.293 28.666 12.164 -3.344 -0.158 0.230  CG  LYM 6  
TCK CD  C5  C 0 1 N N N 11.579 28.408 11.025 -4.786 -0.566 -0.082 CD  LYM 7  
TCK CE  C6  C 0 1 N N N 10.037 28.691 11.435 -5.746 0.481  0.487  CE  LYM 8  
TCK NZ  N2  N 0 1 N N N 9.378  28.783 10.339 -7.129 0.090  0.187  NZ  LYM 9  
TCK CM  C7  C 0 1 N N N 15.129 29.170 15.130 0.112  -3.160 0.321  CM  LYM 10 
TCK S   S1  S 0 1 N N N 17.310 29.486 12.354 0.384  1.559  -0.034 S   TOS 11 
TCK O1S O2  O 0 1 N N N 17.188 30.994 12.679 0.521  2.620  -0.970 O1S TOS 12 
TCK O2S O3  O 0 1 N N N 17.957 28.694 13.462 -0.088 1.749  1.293  O2S TOS 13 
TCK C1  C8  C 0 1 Y N N 18.444 29.292 10.896 1.973  0.811  0.106  C1  TOS 14 
TCK C2  C9  C 0 1 Y N N 18.919 27.979 10.614 2.888  0.934  -0.923 C2  TOS 15 
TCK C3  C10 C 0 1 Y N N 19.807 27.845 9.508  4.135  0.347  -0.814 C3  TOS 16 
TCK C4  C11 C 0 1 Y N N 20.220 28.977 8.835  4.467  -0.363 0.324  C4  TOS 17 
TCK C5  C12 C 0 1 Y N N 19.744 30.240 9.118  3.552  -0.486 1.354  C5  TOS 18 
TCK C6  C13 C 0 1 Y N N 18.907 30.423 10.223 2.307  0.105  1.247  C6  TOS 19 
TCK C7  C14 C 0 1 N N N 21.205 28.788 7.529  5.826  -1.004 0.443  C   TOS 20 
TCK H   H1  H 0 1 N N N 16.273 28.122 11.537 -0.997 0.614  -1.611 H   LYM 21 
TCK HA  H3  H 0 1 N N N 14.548 29.872 13.133 -0.832 -0.645 1.047  HA  LYM 22 
TCK HB2 H4  H 0 1 N N N 14.043 28.968 10.756 -2.517 -1.272 -1.418 HB2 LYM 23 
TCK HB3 H5  H 0 1 N N N 14.033 27.345 11.627 -2.594 -2.174 0.114  HB3 LYM 24 
TCK HG2 H6  H 0 1 N N N 12.007 27.985 12.979 -3.211 -0.091 1.310  HG2 LYM 25 
TCK HG3 H7  H 0 1 N N N 12.112 29.678 12.555 -3.134 0.811  -0.223 HG3 LYM 26 
TCK HD2 H8  H 0 1 N N N 11.897 29.064 10.201 -4.919 -0.632 -1.161 HD2 LYM 27 
TCK HD3 H9  H 0 1 N N N 11.730 27.380 10.665 -4.995 -1.535 0.371  HD3 LYM 28 
TCK HE2 H10 H 0 1 N N N 9.646  27.868 12.051 -5.612 0.548  1.566  HE2 LYM 29 
TCK HE3 H11 H 0 1 N N N 9.948  29.613 12.029 -5.536 1.450  0.034  HE3 LYM 30 
TCK HZ1 H12 H 0 1 N N N 8.399  28.807 10.539 -7.329 -0.833 0.541  HZ1 LYM 31 
TCK HZ2 H13 H 0 1 N N N 9.641  29.621 9.861  -7.783 0.766  0.553  HZ2 LYM 32 
TCK HM1 H14 H 0 1 N N N 15.135 28.621 16.083 -0.554 -3.111 1.183  HM1 LYM 33 
TCK HM2 H15 H 0 1 N N N 16.033 29.792 15.060 -0.167 -4.008 -0.305 HM2 LYM 34 
TCK HM3 H16 H 0 1 N N N 14.237 29.812 15.083 1.140  -3.283 0.662  HM3 LYM 35 
TCK H2  H18 H 0 1 N N N 18.621 27.128 11.209 2.628  1.489  -1.813 H2  TOS 36 
TCK H3  H19 H 0 1 N N N 20.153 26.869 9.200  4.849  0.443  -1.618 H3  TOS 37 
TCK H5  H20 H 0 1 N N N 20.015 31.078 8.493  3.812  -1.041 2.243  H5  TOS 38 
TCK H6  H21 H 0 1 N N N 18.626 31.414 10.547 1.594  0.013  2.052  H6  TOS 39 
TCK H1  H22 H 0 1 N N N 20.597 28.746 6.613  6.521  -0.299 0.900  H1  TOS 40 
TCK H2A H23 H 0 1 N N N 21.900 29.638 7.468  5.753  -1.897 1.064  H2A TOS 41 
TCK H3A H24 H 0 1 N N N 21.776 27.854 7.633  6.186  -1.278 -0.548 H3A TOS 42 
# 
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 
TCK N   CA  SING N N 1  
TCK N   H   SING N N 2  
TCK CA  C   SING N N 3  
TCK CA  CB  SING N N 4  
TCK CA  HA  SING N N 5  
TCK C   O   DOUB N N 6  
TCK C   CM  SING N N 7  
TCK CB  CG  SING N N 8  
TCK CB  HB2 SING N N 9  
TCK CB  HB3 SING N N 10 
TCK CG  CD  SING N N 11 
TCK CG  HG2 SING N N 12 
TCK CG  HG3 SING N N 13 
TCK CD  CE  SING N N 14 
TCK CD  HD2 SING N N 15 
TCK CD  HD3 SING N N 16 
TCK CE  NZ  SING N N 17 
TCK CE  HE2 SING N N 18 
TCK CE  HE3 SING N N 19 
TCK NZ  HZ1 SING N N 20 
TCK NZ  HZ2 SING N N 21 
TCK CM  HM1 SING N N 22 
TCK CM  HM2 SING N N 23 
TCK CM  HM3 SING N N 24 
TCK S   O1S DOUB N N 25 
TCK S   C1  SING N N 26 
TCK C1  C2  DOUB N N 27 
TCK C1  C6  SING N N 28 
TCK C2  C3  SING Y N 29 
TCK C2  H2  SING Y N 30 
TCK C3  C4  DOUB Y N 31 
TCK C3  H3  SING N N 32 
TCK C4  C5  SING Y N 33 
TCK C4  C7  SING N N 34 
TCK C5  C6  DOUB Y N 35 
TCK C5  H5  SING N N 36 
TCK C6  H6  SING Y N 37 
TCK C7  H1  SING N N 38 
TCK C7  H2A SING N N 39 
TCK C7  H3A SING N N 40 
TCK N   S   SING N N 41 
TCK O2S S   DOUB 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 
TCK SMILES           ACDLabs 10.04 O=S(=O)(c1ccc(cc1)C)NC(C(=O)C)CCCCN                                                                                 
TCK InChI            InChI   1.02b InChI=1/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m1/s1 
TCK InChIKey         InChI   1.02b KARUWQQASOADOA-CQSZACIVBO                                                                                           
TCK SMILES_CANONICAL CACTVS  3.341 CC(=O)[C@H](CCCCN)N[S](=O)(=O)c1ccc(C)cc1                                                                           
TCK SMILES           CACTVS  3.341 CC(=O)[CH](CCCCN)N[S](=O)(=O)c1ccc(C)cc1                                                                            
# 
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 
TCK "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1R)-1-acetyl-5-aminopentyl]-4-methylbenzenesulfonamide     
TCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S)-7-amino-2-oxo-heptan-3-yl]-4-methyl-benzenesulfonamide 
# 
