data_C1X
# 
_chem_comp.id                                    C1X 
_chem_comp.name                                  "(Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H26 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         "2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-11 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        374.452 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     C1X 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
C1X O4   O4   O 0 1 N N N 4.409  120.138 29.909 -8.005 0.049  -2.139 O4   C1X 1  
C1X C11  C11  C 0 1 N N N 4.890  119.201 30.604 -7.181 -0.118 -3.030 C11  C1X 2  
C1X O3   O3   O 0 1 N N N 4.492  117.998 30.553 -7.498 -0.112 -4.348 O3   C1X 3  
C1X C10  C10  C 0 1 N N N 6.005  119.564 31.576 -5.707 -0.320 -2.782 C10  C1X 4  
C1X C9   C9   C 0 1 N N N 6.896  118.361 31.942 -5.389 -0.423 -1.299 C9   C1X 5  
C1X C8   C8   C 0 1 N N S 7.933  118.738 33.041 -3.895 -0.631 -1.034 C8   C1X 6  
C1X C7   C7   C 0 1 N N N 8.948  119.782 32.472 -3.642 -0.711 0.479  C7   C1X 7  
C1X C5   C5   C 0 1 N N N 10.877 118.505 34.088 -1.079 0.170  -0.043 C5   C1X 8  
C1X C3   C3   C 0 1 N N R 8.515  117.459 33.729 -3.032 0.432  -1.751 C3   C1X 9  
C1X C2   C2   C 0 1 N N N 8.971  116.504 32.612 -3.371 1.883  -1.412 C2   C1X 10 
C1X C1   C1   C 0 1 N N N 9.351  115.106 33.058 -2.550 2.849  -2.221 C1   C1X 11 
C1X O1   O1   O 0 1 N N N 9.918  114.389 32.212 -1.461 3.311  -1.916 O1   C1X 12 
C1X O2   O2   O 0 1 N N N 9.136  114.716 34.229 -3.202 3.150  -3.374 O2   C1X 13 
C1X C4   C4   C 0 1 N N N 9.621  117.888 34.697 -1.563 0.168  -1.469 C4   C1X 14 
C1X NZ   NZ   N 0 1 N N N 9.510  117.850 35.980 -0.754 -0.045 -2.456 NZ   C1X 15 
C1X CE   CE   C 0 1 N N N 8.400  117.345 36.787 -1.385 -0.013 -3.777 CE   C1X 16 
C1X CD   CD   C 0 1 N N N 8.442  117.961 38.191 -0.353 -0.330 -4.853 CD   C1X 17 
C1X CG   CG   C 0 1 N N N 7.193  117.536 38.979 0.789  0.692  -4.889 CG   C1X 18 
C1X CB   CB   C 0 1 N N N 7.271  118.091 40.388 1.815  0.334  -5.974 CB   C1X 19 
C1X CA   CA   C 0 1 N N S 5.982  117.756 41.135 3.026  1.276  -6.042 CA   C1X 20 
C1X N    N    N 0 1 N N N 6.112  118.154 42.521 3.760  1.296  -4.778 N    C1X 21 
C1X C    C    C 0 1 N N N 5.737  116.259 41.209 2.627  2.698  -6.381 C    C1X 22 
C1X O    O    O 0 1 N N N 6.518  115.452 41.689 2.815  3.688  -5.689 O    C1X 23 
C1X S6   S6   S 0 1 N N N 10.349 120.124 33.533 -1.916 -1.152 0.861  S6   C1X 24 
C1X OXT  OXT  O 0 1 N Y N ?      ?       ?      2.026  2.745  -7.600 OXT  C1X 25 
C1X H3   H3   H 0 1 N N N 3.788  117.923 29.919 -8.446 0.036  -4.553 H3   C1X 26 
C1X H101 1H10 H 0 0 N N N 5.534  119.923 32.503 -5.121 0.467  -3.269 H101 C1X 27 
C1X H102 2H10 H 0 0 N N N 6.637  120.333 31.107 -5.426 -1.255 -3.282 H102 C1X 28 
C1X H9C1 1H9C H 0 0 N N N 7.443  118.046 31.041 -5.930 -1.272 -0.873 H9C1 C1X 29 
C1X H9C2 2H9C H 0 0 N N N 6.258  117.548 32.319 -5.716 0.475  -0.769 H9C2 C1X 30 
C1X H8   H8   H 0 1 N N N 7.458  119.262 33.883 -3.641 -1.610 -1.466 H8   C1X 31 
C1X H7C1 1H7C H 0 0 N N N 8.397  120.728 32.367 -3.881 0.238  0.970  H7C1 C1X 32 
C1X H7C2 2H7C H 0 0 N N N 9.336  119.388 31.521 -4.283 -1.478 0.925  H7C2 C1X 33 
C1X H5C1 1H5C H 0 0 N N N 11.288 117.896 33.270 0.001  0.000  -0.013 H5C1 C1X 34 
C1X H5C2 2H5C H 0 0 N N N 11.684 118.582 34.832 -1.291 1.137  0.421  H5C2 C1X 35 
C1X HA   HA   H 0 1 N N N 7.777  116.915 34.337 -3.189 0.316  -2.832 HA   C1X 36 
C1X H2C1 1H2C H 0 0 N N N 9.885  116.946 32.188 -4.429 2.057  -1.620 H2C1 C1X 37 
C1X H2C2 2H2C H 0 0 N N N 8.138  116.408 31.899 -3.174 2.053  -0.352 H2C2 C1X 38 
C1X H2   H2   H 0 1 N Y N 9.467  113.832 34.334 -2.693 3.780  -3.928 H2   C1X 39 
C1X HEC1 1HEC H 0 0 N N N 8.486  116.252 36.872 -1.838 0.970  -3.944 HEC1 C1X 40 
C1X HEC2 2HEC H 0 0 N N N 7.449  117.612 36.303 -2.186 -0.760 -3.801 HEC2 C1X 41 
C1X HDC1 1HDC H 0 0 N N N 8.466  119.058 38.108 -0.856 -0.341 -5.827 HDC1 C1X 42 
C1X HDC2 2HDC H 0 0 N N N 9.343  117.611 38.717 0.057  -1.334 -4.689 HDC2 C1X 43 
C1X HGC1 1HGC H 0 0 N N N 7.141  116.438 39.020 1.279  0.728  -3.910 HGC1 C1X 44 
C1X HGC2 2HGC H 0 0 N N N 6.294  117.927 38.480 0.374  1.688  -5.082 HGC2 C1X 45 
C1X HBC1 1HBC H 0 0 N N N 7.400  119.183 40.347 1.310  0.326  -6.949 HBC1 C1X 46 
C1X HBC2 2HBC H 0 0 N N N 8.127  117.642 40.913 2.170  -0.691 -5.804 HBC2 C1X 47 
C1X HB   HB   H 0 1 N N N 5.174  118.270 40.594 3.713  0.930  -6.823 HB   C1X 48 
C1X HN1  1HN  H 0 1 N N N 5.652  119.031 42.660 4.583  1.856  -4.724 HN1  C1X 49 
C1X HN2  2HN  H 0 1 N N N 7.080  118.246 42.753 3.536  0.606  -4.095 HN2  C1X 50 
C1X HXT  HXT  H 0 1 N Y N -0.153 -0.936  0.046  1.770  3.659  -7.846 HXT  C1X 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 
C1X O4  C11  DOUB N N 1  
C1X C11 O3   SING N N 2  
C1X C11 C10  SING N N 3  
C1X O3  H3   SING N N 4  
C1X C10 C9   SING N N 5  
C1X C10 H101 SING N N 6  
C1X C10 H102 SING N N 7  
C1X C9  C8   SING N N 8  
C1X C9  H9C1 SING N N 9  
C1X C9  H9C2 SING N N 10 
C1X C8  C7   SING N N 11 
C1X C8  C3   SING N N 12 
C1X C8  H8   SING N N 13 
C1X C7  S6   SING N N 14 
C1X C7  H7C1 SING N N 15 
C1X C7  H7C2 SING N N 16 
C1X C5  C4   SING N N 17 
C1X C5  S6   SING N N 18 
C1X C5  H5C1 SING N N 19 
C1X C5  H5C2 SING N N 20 
C1X C3  C2   SING N N 21 
C1X C3  C4   SING N N 22 
C1X C3  HA   SING N N 23 
C1X C2  C1   SING N N 24 
C1X C2  H2C1 SING N N 25 
C1X C2  H2C2 SING N N 26 
C1X C1  O1   DOUB N N 27 
C1X C1  O2   SING N N 28 
C1X O2  H2   SING N N 29 
C1X C4  NZ   DOUB N E 30 
C1X NZ  CE   SING N N 31 
C1X CE  CD   SING N N 32 
C1X CE  HEC1 SING N N 33 
C1X CE  HEC2 SING N N 34 
C1X CD  CG   SING N N 35 
C1X CD  HDC1 SING N N 36 
C1X CD  HDC2 SING N N 37 
C1X CG  CB   SING N N 38 
C1X CG  HGC1 SING N N 39 
C1X CG  HGC2 SING N N 40 
C1X CB  CA   SING N N 41 
C1X CB  HBC1 SING N N 42 
C1X CB  HBC2 SING N N 43 
C1X CA  N    SING N N 44 
C1X CA  C    SING N N 45 
C1X CA  HB   SING N N 46 
C1X N   HN1  SING N N 47 
C1X N   HN2  SING N N 48 
C1X C   O    DOUB N N 49 
C1X C   OXT  SING N N 50 
C1X OXT HXT  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 
C1X SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCC/N=C1/CSCC(CCC(=O)O)C1CC(=O)O"                                                                                                                                    
C1X InChI            InChI                1.02b "InChI=1/C16H26N2O6S/c17-12(16(23)24)3-1-2-6-18-13-9-25-8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+/m1/s1/f/h19,21,23H" 
C1X InChIKey         InChI                1.02b QSTNGCMYNFNDBP-ODLFPWNUDJ                                                                                                                                                        
C1X SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCCN=C1CSC[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O"                                                                                                                        
C1X SMILES           CACTVS               3.341 "N[CH](CCCCN=C1CSC[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O"                                                                                                                             
C1X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@H](/C(=N\CCCC[C@@H](C(=O)O)N)/CS1)CC(=O)O)CCC(=O)O"                                                                                                                  
C1X SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(C(=NCCCCC(C(=O)O)N)CS1)CC(=O)O)CCC(=O)O"                                                                                                                                  
# 
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 
C1X "SYSTEMATIC NAME" ACDLabs              10.04 "(E)-N~6~-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)dihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine" 
C1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)thian-3-ylidene]amino]hexanoic acid"   
# 
