data_NC6
# 
_chem_comp.id                                    NC6 
_chem_comp.name                                  "6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H24 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        256.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NC6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_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                  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 
NC6 C1   C1   C 0 1 N N N 15.335 11.508 141.478 -4.113 0.174  0.209  C1   NC6 1  
NC6 N2   N2   N 0 1 N N N 16.043 11.911 140.258 -2.765 0.675  -0.070 N2   NC6 2  
NC6 C3   C3   C 0 1 N N N 16.818 11.048 139.501 -1.690 -0.075 0.242  C3   NC6 3  
NC6 N4   N4   N 0 1 N N N 17.161 11.507 138.237 -0.449 0.386  -0.015 N4   NC6 4  
NC6 C5   C5   C 0 1 N N N 17.926 10.690 137.282 0.720  -0.428 0.325  C5   NC6 5  
NC6 C6   C6   C 0 1 N N N 17.100 10.588 135.973 1.995  0.321  -0.068 C6   NC6 6  
NC6 C7   C7   C 0 1 N N N 17.769 9.754  134.861 3.216  -0.530 0.287  C7   NC6 7  
NC6 C8   C8   C 0 1 N N N 16.888 9.695  133.605 4.491  0.219  -0.106 C8   NC6 8  
NC6 C9   C9   C 0 1 N N N 17.520 8.858  132.470 5.712  -0.632 0.249  C9   NC6 9  
NC6 O10  O10  O 0 1 N N N 17.144 9.948  139.900 -1.838 -1.167 0.756  O10  NC6 10 
NC6 C11  C11  C 0 1 N N N 16.667 8.789  131.196 6.968  0.106  -0.138 C11  NC6 11 
NC6 O12  O12  O 0 1 N N N 17.278 8.017  130.249 8.169  -0.452 0.081  O12  NC6 12 
NC6 O13  O13  O 0 1 N N N 15.576 9.311  130.992 6.894  1.201  -0.644 O13  NC6 13 
NC6 C14  C14  C 0 1 N N N 15.152 12.706 142.452 -5.074 1.354  0.365  C14  NC6 14 
NC6 C15  C15  C 0 1 N N N 14.398 12.283 143.723 -6.482 0.831  0.657  C15  NC6 15 
NC6 C16  C16  C 0 1 N N N 13.028 11.665 143.379 -6.947 -0.055 -0.500 C16  NC6 16 
NC6 C17  C17  C 0 1 N N N 13.127 10.488 142.389 -5.986 -1.236 -0.656 C17  NC6 17 
NC6 C18  C18  C 0 1 N N N 13.937 10.936 141.108 -4.578 -0.712 -0.948 C18  NC6 18 
NC6 H1   H1   H 0 1 N N N 15.941 10.740 141.981 -4.101 -0.409 1.131  H1   NC6 19 
NC6 HN2  HN2  H 0 1 N N N 15.962 12.861 139.956 -2.647 1.546  -0.480 HN2  NC6 20 
NC6 HN4  HN4  H 0 1 N N N 16.878 12.427 137.965 -0.331 1.258  -0.424 HN4  NC6 21 
NC6 H51  1H5  H 0 1 N N N 18.110 9.688  137.697 0.673  -1.374 -0.216 H51  NC6 22 
NC6 H52  2H5  H 0 1 N N N 18.898 11.162 137.077 0.728  -0.623 1.397  H52  NC6 23 
NC6 H61  1H6  H 0 1 N N N 16.997 11.611 135.583 2.041  1.266  0.473  H61  NC6 24 
NC6 H62  2H6  H 0 1 N N N 16.138 10.114 136.217 1.986  0.516  -1.140 H62  NC6 25 
NC6 H71  1H7  H 0 1 N N N 17.916 8.729  135.233 3.169  -1.475 -0.254 H71  NC6 26 
NC6 H72  2H7  H 0 1 N N N 18.732 10.217 134.599 3.224  -0.724 1.359  H72  NC6 27 
NC6 H81  1H8  H 0 1 N N N 16.768 10.723 133.234 4.538  1.165  0.435  H81  NC6 28 
NC6 H82  2H8  H 0 1 N N N 15.925 9.239  133.878 4.483  0.414  -1.178 H82  NC6 29 
NC6 H91  1H9  H 0 1 N N N 17.618 7.829  132.847 5.665  -1.577 -0.292 H91  NC6 30 
NC6 H92  2H9  H 0 1 N N N 18.486 9.315  132.208 5.720  -0.826 1.321  H92  NC6 31 
NC6 H12  H12  H 0 1 N N N 16.731 7.974  129.473 8.975  0.022  -0.167 H12  NC6 32 
NC6 H141 1H14 H 0 0 N N N 14.564 13.483 141.941 -4.743 1.986  1.190  H141 NC6 33 
NC6 H142 2H14 H 0 0 N N N 16.144 13.087 142.737 -5.087 1.937  -0.556 H142 NC6 34 
NC6 H151 1H15 H 0 0 N N N 14.232 13.176 144.344 -6.469 0.249  1.578  H151 NC6 35 
NC6 H152 2H15 H 0 0 N N N 15.000 11.537 144.263 -7.166 1.672  0.768  H152 NC6 36 
NC6 H161 1H16 H 0 0 N N N 12.423 12.449 142.900 -7.949 -0.428 -0.293 H161 NC6 37 
NC6 H162 2H16 H 0 0 N N N 12.573 11.296 144.310 -6.959 0.527  -1.422 H162 NC6 38 
NC6 H171 1H17 H 0 0 N N N 12.115 10.177 142.090 -5.973 -1.818 0.265  H171 NC6 39 
NC6 H172 2H17 H 0 0 N N N 13.645 9.646  142.873 -6.317 -1.867 -1.481 H172 NC6 40 
NC6 H181 1H18 H 0 0 N N N 14.086 10.052 140.470 -4.590 -0.130 -1.869 H181 NC6 41 
NC6 H182 2H18 H 0 0 N N N 13.365 11.716 140.584 -3.893 -1.553 -1.059 H182 NC6 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 
NC6 C1  N2   SING N N 1  
NC6 C1  C14  SING N N 2  
NC6 C1  C18  SING N N 3  
NC6 C1  H1   SING N N 4  
NC6 N2  C3   SING N N 5  
NC6 N2  HN2  SING N N 6  
NC6 C3  N4   SING N N 7  
NC6 C3  O10  DOUB N N 8  
NC6 N4  C5   SING N N 9  
NC6 N4  HN4  SING N N 10 
NC6 C5  C6   SING N N 11 
NC6 C5  H51  SING N N 12 
NC6 C5  H52  SING N N 13 
NC6 C6  C7   SING N N 14 
NC6 C6  H61  SING N N 15 
NC6 C6  H62  SING N N 16 
NC6 C7  C8   SING N N 17 
NC6 C7  H71  SING N N 18 
NC6 C7  H72  SING N N 19 
NC6 C8  C9   SING N N 20 
NC6 C8  H81  SING N N 21 
NC6 C8  H82  SING N N 22 
NC6 C9  C11  SING N N 23 
NC6 C9  H91  SING N N 24 
NC6 C9  H92  SING N N 25 
NC6 C11 O12  SING N N 26 
NC6 C11 O13  DOUB N N 27 
NC6 O12 H12  SING N N 28 
NC6 C14 C15  SING N N 29 
NC6 C14 H141 SING N N 30 
NC6 C14 H142 SING N N 31 
NC6 C15 C16  SING N N 32 
NC6 C15 H151 SING N N 33 
NC6 C15 H152 SING N N 34 
NC6 C16 C17  SING N N 35 
NC6 C16 H161 SING N N 36 
NC6 C16 H162 SING N N 37 
NC6 C17 C18  SING N N 38 
NC6 C17 H171 SING N N 39 
NC6 C17 H172 SING N N 40 
NC6 C18 H181 SING N N 41 
NC6 C18 H182 SING 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 
NC6 SMILES           ACDLabs              10.04 O=C(NC1CCCCC1)NCCCCCC(=O)O                                                                                       
NC6 InChI            InChI                1.02b InChI=1/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)/f/h14-16H 
NC6 InChIKey         InChI                1.02b KFTVEPYSUSWBRD-RVQYIEHVCK                                                                                        
NC6 SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCNC(=O)NC1CCCCC1                                                                                       
NC6 SMILES           CACTVS               3.341 OC(=O)CCCCCNC(=O)NC1CCCCC1                                                                                       
NC6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC(=O)NCCCCCC(=O)O                                                                                     
NC6 SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC(=O)NCCCCCC(=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 
NC6 "SYSTEMATIC NAME" ACDLabs              10.04 "6-[(cyclohexylcarbamoyl)amino]hexanoic acid" 
NC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(cyclohexylcarbamoylamino)hexanoic acid"   
# 
