data_CCL
# 
_chem_comp.id                                    CCL 
_chem_comp.name                                  "N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H22 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        258.314 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     CCL 
_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        ? 
_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 
CCL CAK  CAK  C 0 1 N N N 8.603  50.543 31.352 5.783  0.154  -1.255 CAK  CCL 1  
CCL CAG  CAG  C 0 1 N N N 8.695  51.876 32.108 6.929  -0.717 -0.699 CAG  CCL 2  
CCL CAH  CAH  C 0 1 N N N 7.287  52.192 32.602 6.848  -0.518 0.835  CAH  CCL 3  
CCL CAL  CAL  C 0 1 N N N 6.363  51.536 31.586 5.321  -0.465 1.092  CAL  CCL 4  
CCL CAR  CAR  C 0 1 N N N 7.113  50.269 31.124 4.761  0.314  -0.116 CAR  CCL 5  
CCL OAN  OAN  O 0 1 N N N 6.779  49.116 31.935 3.480  -0.242 -0.516 OAN  CCL 6  
CCL CAP  CAP  C 0 1 N N N 6.782  47.958 31.185 2.378  0.317  0.018  CAP  CCL 7  
CCL OAC  OAC  O 0 1 N N N 7.251  47.961 30.041 2.483  1.245  0.796  OAC  CCL 8  
CCL NAM  NAM  N 0 1 N N N 6.259  46.878 31.751 1.158  -0.151 -0.311 NAM  CCL 9  
CCL CAI  CAI  C 0 1 N N N 6.189  45.565 31.099 -0.041 0.458  0.270  CAI  CCL 10 
CCL CAE  CAE  C 0 1 N N N 7.497  44.833 31.414 -1.285 -0.255 -0.265 CAE  CCL 11 
CCL CAF  CAF  C 0 1 N N N 7.472  44.209 32.807 -2.538 0.380  0.342  CAF  CCL 12 
CCL CB   CB   C 0 1 N N N 8.873  43.743 33.257 -3.781 -0.333 -0.193 CB   CCL 13 
CCL CA   CA   C 0 1 N N R 9.096  43.913 34.782 -5.034 0.303  0.414  CA   CCL 14 
CCL C    C    C 0 1 N N N 7.991  43.240 35.625 -6.251 -0.476 -0.015 C    CCL 15 
CCL OXT  OXT  O 0 1 N Y N 7.314  42.323 35.100 -6.570 -1.620 0.609  OXT  CCL 16 
CCL O    O    O 0 1 N N N 7.849  43.664 36.797 -6.939 -0.070 -0.922 O    CCL 17 
CCL N    N    N 0 1 N N N 9.161  45.345 35.138 -5.152 1.692  -0.051 N    CCL 18 
CCL HAK1 HAK1 H 0 0 N N N 9.056  49.734 31.944 6.166  1.130  -1.553 HAK1 CCL 19 
CCL HAK2 HAK2 H 0 0 N N N 9.146  50.593 30.397 5.318  -0.341 -2.108 HAK2 CCL 20 
CCL HAG1 HAG1 H 0 0 N N N 9.390  51.790 32.956 6.772  -1.764 -0.957 HAG1 CCL 21 
CCL HAG2 HAG2 H 0 0 N N N 9.075  52.676 31.456 7.890  -0.370 -1.079 HAG2 CCL 22 
CCL HAH1 HAH1 H 0 0 N N N 7.120  51.783 33.610 7.299  -1.361 1.358  HAH1 CCL 23 
CCL HAH2 HAH2 H 0 0 N N N 7.110  53.275 32.683 7.322  0.419  1.128  HAH2 CCL 24 
CCL HAL1 HAL1 H 0 0 N N N 5.396  51.277 32.042 4.905  -1.472 1.123  HAL1 CCL 25 
CCL HAL2 HAL2 H 0 0 N N N 6.133  52.207 30.745 5.109  0.066  2.020  HAL2 CCL 26 
CCL HAR  HAR  H 0 1 N N N 6.847  50.057 30.078 4.648  1.367  0.139  HAR  CCL 27 
CCL HNAM HNAM H 0 0 N N N 5.891  46.964 32.677 1.074  -0.891 -0.932 HNAM CCL 28 
CCL HAI1 HAI1 H 0 0 N N N 5.331  44.994 31.484 -0.007 0.364  1.355  HAI1 CCL 29 
CCL HAI2 HAI2 H 0 0 N N N 6.057  45.676 30.013 -0.082 1.512  -0.003 HAI2 CCL 30 
CCL HAE1 HAE1 H 0 0 N N N 7.643  44.035 30.672 -1.319 -0.162 -1.350 HAE1 CCL 31 
CCL HAE2 HAE2 H 0 0 N N N 8.318  45.564 31.379 -1.245 -1.310 0.008  HAE2 CCL 32 
CCL HAF1 HAF1 H 0 0 N N N 7.105  44.960 33.522 -2.503 0.287  1.427  HAF1 CCL 33 
CCL HAF2 HAF2 H 0 0 N N N 6.814  43.328 32.775 -2.578 1.435  0.069  HAF2 CCL 34 
CCL HB1  HB1  H 0 1 N N N 8.983  42.678 33.006 -3.816 -0.239 -1.278 HB1  CCL 35 
CCL HB2  HB2  H 0 1 N N N 9.616  44.366 32.738 -3.741 -1.387 0.080  HB2  CCL 36 
CCL HA   HA   H 0 1 N N N 10.050 43.417 35.012 -4.958 0.289  1.501  HA   CCL 37 
CCL HXT  HXT  H 0 1 N Y N 6.678  42.000 35.727 -7.359 -2.084 0.299  HXT  CCL 38 
CCL HN1  HN1  H 0 1 N N N 9.176  45.441 36.133 -4.380 2.250  0.279  HN1  CCL 39 
CCL HN2  HN2  H 0 1 N N N 9.991  45.747 34.752 -5.224 1.731  -1.057 HN2  CCL 40 
# 
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 
CCL CAK CAR  SING N N 1  
CCL CAK CAG  SING N N 2  
CCL CAK HAK1 SING N N 3  
CCL CAK HAK2 SING N N 4  
CCL CAG CAH  SING N N 5  
CCL CAG HAG1 SING N N 6  
CCL CAG HAG2 SING N N 7  
CCL CAH CAL  SING N N 8  
CCL CAH HAH1 SING N N 9  
CCL CAH HAH2 SING N N 10 
CCL CAL CAR  SING N N 11 
CCL CAL HAL1 SING N N 12 
CCL CAL HAL2 SING N N 13 
CCL CAR OAN  SING N N 14 
CCL CAR HAR  SING N N 15 
CCL OAN CAP  SING N N 16 
CCL CAP OAC  DOUB N N 17 
CCL CAP NAM  SING N N 18 
CCL NAM CAI  SING N N 19 
CCL NAM HNAM SING N N 20 
CCL CAI CAE  SING N N 21 
CCL CAI HAI1 SING N N 22 
CCL CAI HAI2 SING N N 23 
CCL CAE CAF  SING N N 24 
CCL CAE HAE1 SING N N 25 
CCL CAE HAE2 SING N N 26 
CCL CAF CB   SING N N 27 
CCL CAF HAF1 SING N N 28 
CCL CAF HAF2 SING N N 29 
CCL CB  CA   SING N N 30 
CCL CB  HB1  SING N N 31 
CCL CB  HB2  SING N N 32 
CCL CA  N    SING N N 33 
CCL CA  C    SING N N 34 
CCL CA  HA   SING N N 35 
CCL C   OXT  SING N N 36 
CCL C   O    DOUB N N 37 
CCL OXT HXT  SING N N 38 
CCL N   HN1  SING N N 39 
CCL N   HN2  SING N N 40 
# 
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 
CCL SMILES           ACDLabs              10.04 "O=C(OC1CCCC1)NCCCCC(C(=O)O)N"                                                                                      
CCL SMILES_CANONICAL CACTVS               3.341 "N[C@H](CCCCNC(=O)OC1CCCC1)C(O)=O"                                                                                  
CCL SMILES           CACTVS               3.341 "N[CH](CCCCNC(=O)OC1CCCC1)C(O)=O"                                                                                   
CCL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)OC(=O)NCCCC[C@H](C(=O)O)N"                                                                                
CCL SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)OC(=O)NCCCCC(C(=O)O)N"                                                                                    
CCL InChI            InChI                1.03  "InChI=1S/C12H22N2O4/c13-10(11(15)16)7-3-4-8-14-12(17)18-9-5-1-2-6-9/h9-10H,1-8,13H2,(H,14,17)(H,15,16)/t10-/m1/s1" 
CCL InChIKey         InChI                1.03  ZHGGYCNHXLZKHG-SNVBAGLBSA-N                                                                                         
# 
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 
CCL "SYSTEMATIC NAME" ACDLabs              10.04 "N~6~-[(cyclopentyloxy)carbonyl]-D-lysine"                  
CCL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-6-(cyclopentyloxycarbonylamino)hexanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CCL "Create component"  2007-06-08 RCSB 
CCL "Modify descriptor" 2011-06-04 RCSB 
# 
