data_CHK
# 
_chem_comp.id                                    CHK 
_chem_comp.name                                  6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-XYLO-HEXITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H31 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-24 
_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                        349.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHK 
_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        1Y01 
_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 
CHK OX1  OX1  O 0 1 N N N 26.167 16.797 14.223 -0.700 0.720  1.540  OX1  CHK 1  
CHK CX1  CX1  C 0 1 N N N 26.711 16.830 13.179 0.212  -0.055 1.724  CX1  CHK 2  
CHK CX2  CX2  C 0 1 N N N 26.004 16.282 11.937 0.262  -0.874 2.988  CX2  CHK 3  
CHK CX3  CX3  C 0 1 N N N 24.527 15.866 12.175 -0.840 -0.408 3.941  CX3  CHK 4  
CHK CX4  CX4  C 0 1 N N N 24.041 15.083 10.935 -0.632 1.068  4.281  CX4  CHK 5  
CHK CX5  CX5  C 0 1 N N N 22.563 14.606 11.031 -1.735 1.533  5.233  CX5  CHK 6  
CHK CX6  CX6  C 0 1 N N N 22.205 14.025 12.419 -1.684 0.702  6.517  CX6  CHK 7  
CHK CX7  CX7  C 0 1 N N N 22.600 14.947 13.555 -1.893 -0.774 6.177  CX7  CHK 8  
CHK CX8  CX8  C 0 1 N N N 24.151 15.136 13.532 -0.790 -1.239 5.225  CX8  CHK 9  
CHK NX1  NX1  N 0 1 N N N 27.946 17.372 13.132 1.182  -0.186 0.797  NX1  CHK 10 
CHK CX9  CX9  C 0 1 N N N 28.647 17.921 14.356 2.331  -1.057 1.058  CX9  CHK 11 
CHK CXA  CXA  C 0 1 N N N 29.961 18.765 14.011 3.493  -0.219 1.597  CXA  CHK 12 
CHK OX2  OX2  O 0 1 N N N 29.743 20.190 14.159 3.134  0.334  2.864  OX2  CHK 13 
CHK CXB  CXB  C 0 1 N N N 28.618 17.600 11.909 1.087  0.540  -0.470 CXB  CHK 14 
CHK CXC  CXC  C 0 1 N N R 29.887 17.110 11.298 0.345  -0.317 -1.496 CXC  CHK 15 
CHK OX3  OX3  O 0 1 N N N 29.777 15.781 10.876 -0.967 -0.607 -1.014 OX3  CHK 16 
CHK CXD  CXD  C 0 1 N N R 29.811 18.181 10.239 0.246  0.442  -2.820 CXD  CHK 17 
CHK OX4  OX4  O 0 1 N N N 29.877 19.441 10.943 1.560  0.732  -3.302 OX4  CHK 18 
CHK CXE  CXE  C 0 1 N N S 30.877 18.460 9.222  -0.495 -0.416 -3.847 CXE  CHK 19 
CHK OX5  OX5  O 0 1 N N N 31.239 17.380 8.372  -1.808 -0.706 -3.365 OX5  CHK 20 
CHK CXF  CXF  C 0 1 N N S 30.210 19.681 8.402  -0.593 0.343  -5.171 CXF  CHK 21 
CHK OX6  OX6  O 0 1 N N N 29.706 20.838 9.136  0.719  0.634  -5.653 OX6  CHK 22 
CHK CXG  CXG  C 0 1 N N N 31.072 20.266 7.317  -1.335 -0.514 -6.197 CXG  CHK 23 
CHK OX7  OX7  O 0 1 N N N 30.302 21.351 6.763  -1.428 0.195  -7.434 OX7  CHK 24 
CHK HX21 1HX2 H 0 0 N N N 26.582 15.434 11.502 0.113  -1.926 2.746  HX21 CHK 25 
CHK HX22 2HX2 H 0 0 N N N 26.073 17.011 11.096 1.233  -0.745 3.466  HX22 CHK 26 
CHK H1   H1   H 0 1 N N N 23.978 16.827 12.313 -1.811 -0.537 3.463  H1   CHK 27 
CHK HX41 1HX4 H 0 0 N N N 24.718 14.223 10.724 0.339  1.197  4.759  HX41 CHK 28 
CHK HX42 2HX4 H 0 0 N N N 24.201 15.680 10.007 -0.668 1.660  3.366  HX42 CHK 29 
CHK HX51 1HX5 H 0 0 N N N 22.327 13.877 10.221 -2.706 1.404  4.755  HX51 CHK 30 
CHK HX52 2HX5 H 0 0 N N N 21.861 15.425 10.749 -1.586 2.585  5.475  HX52 CHK 31 
CHK HX61 1HX6 H 0 0 N N N 22.646 13.010 12.555 -2.470 1.034  7.195  HX61 CHK 32 
CHK HX62 2HX6 H 0 0 N N N 21.124 13.760 12.476 -0.713 0.831  6.995  HX62 CHK 33 
CHK HX71 1HX7 H 0 0 N N N 22.229 14.589 14.544 -2.864 -0.903 5.699  HX71 CHK 34 
CHK HX72 2HX7 H 0 0 N N N 22.052 15.918 13.527 -1.857 -1.366 7.092  HX72 CHK 35 
CHK HX81 1HX8 H 0 0 N N N 24.536 15.669 14.432 -0.939 -2.292 4.982  HX81 CHK 36 
CHK HX82 2HX8 H 0 0 N N N 24.706 14.180 13.679 0.180  -1.110 5.703  HX82 CHK 37 
CHK HX91 1HX9 H 0 0 N N N 28.880 17.104 15.078 2.634  -1.546 0.133  HX91 CHK 38 
CHK HX92 2HX9 H 0 0 N N N 27.943 18.522 14.978 2.056  -1.812 1.795  HX92 CHK 39 
CHK HXA1 1HXA H 0 0 N N N 30.346 18.518 12.994 3.715  0.586  0.898  HXA1 CHK 40 
CHK HXA2 2HXA H 0 0 N N N 30.833 18.423 14.617 4.373  -0.852 1.713  HXA2 CHK 41 
CHK HX2  HX2  H 0 1 N N N 30.524 20.691 13.954 3.918  0.787  3.203  HX2  CHK 42 
CHK HXB1 1HXB H 0 0 N N N 28.724 18.709 11.873 0.543  1.472  -0.314 HXB1 CHK 43 
CHK HXB2 2HXB H 0 0 N N N 27.848 17.356 11.140 2.089  0.762  -0.837 HXB2 CHK 44 
CHK HXC  HXC  H 0 1 N N N 30.838 17.024 11.874 0.889  -1.249 -1.652 HXC  CHK 45 
CHK HX3  HX3  H 0 1 N N N 30.585 15.469 10.487 -1.413 0.241  -0.890 HX3  CHK 46 
CHK HXD  HXD  H 0 1 N N N 28.926 17.799 9.678  -0.297 1.374  -2.665 HXD  CHK 47 
CHK HX4  HX4  H 0 1 N N N 29.829 20.116 10.276 2.006  -0.116 -3.426 HX4  CHK 48 
CHK HXE  HXE  H 0 1 N N N 31.859 18.675 9.705  0.049  -1.347 -4.002 HXE  CHK 49 
CHK HX5  HX5  H 0 1 N N N 31.914 17.557 7.728  -2.254 0.142  -3.241 HX5  CHK 50 
CHK HXF  HXF  H 0 1 N N N 29.340 19.104 8.010  -1.137 1.275  -5.015 HXF  CHK 51 
CHK HX6  HX6  H 0 1 N N N 29.314 21.556 8.654  1.165  -0.215 -5.777 HX6  CHK 52 
CHK HXG1 1HXG H 0 0 N N N 31.408 19.521 6.559  -0.791 -1.446 -6.353 HXG1 CHK 53 
CHK HXG2 2HXG H 0 0 N N N 32.088 20.567 7.663  -2.337 -0.735 -5.830 HXG2 CHK 54 
CHK HX7  HX7  H 0 1 N N N 30.846 21.721 6.078  -1.901 -0.379 -8.052 HX7  CHK 55 
# 
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 
CHK OX1 CX1  DOUB N N 1  
CHK CX1 CX2  SING N N 2  
CHK CX1 NX1  SING N N 3  
CHK CX2 CX3  SING N N 4  
CHK CX2 HX21 SING N N 5  
CHK CX2 HX22 SING N N 6  
CHK CX3 CX4  SING N N 7  
CHK CX3 CX8  SING N N 8  
CHK CX3 H1   SING N N 9  
CHK CX4 CX5  SING N N 10 
CHK CX4 HX41 SING N N 11 
CHK CX4 HX42 SING N N 12 
CHK CX5 CX6  SING N N 13 
CHK CX5 HX51 SING N N 14 
CHK CX5 HX52 SING N N 15 
CHK CX6 CX7  SING N N 16 
CHK CX6 HX61 SING N N 17 
CHK CX6 HX62 SING N N 18 
CHK CX7 CX8  SING N N 19 
CHK CX7 HX71 SING N N 20 
CHK CX7 HX72 SING N N 21 
CHK CX8 HX81 SING N N 22 
CHK CX8 HX82 SING N N 23 
CHK NX1 CX9  SING N N 24 
CHK NX1 CXB  SING N N 25 
CHK CX9 CXA  SING N N 26 
CHK CX9 HX91 SING N N 27 
CHK CX9 HX92 SING N N 28 
CHK CXA OX2  SING N N 29 
CHK CXA HXA1 SING N N 30 
CHK CXA HXA2 SING N N 31 
CHK OX2 HX2  SING N N 32 
CHK CXB CXC  SING N N 33 
CHK CXB HXB1 SING N N 34 
CHK CXB HXB2 SING N N 35 
CHK CXC OX3  SING N N 36 
CHK CXC CXD  SING N N 37 
CHK CXC HXC  SING N N 38 
CHK OX3 HX3  SING N N 39 
CHK CXD OX4  SING N N 40 
CHK CXD CXE  SING N N 41 
CHK CXD HXD  SING N N 42 
CHK OX4 HX4  SING N N 43 
CHK CXE OX5  SING N N 44 
CHK CXE CXF  SING N N 45 
CHK CXE HXE  SING N N 46 
CHK OX5 HX5  SING N N 47 
CHK CXF OX6  SING N N 48 
CHK CXF CXG  SING N N 49 
CHK CXF HXF  SING N N 50 
CHK OX6 HX6  SING N N 51 
CHK CXG OX7  SING N N 52 
CHK CXG HXG1 SING N N 53 
CHK CXG HXG2 SING N N 54 
CHK OX7 HX7  SING N N 55 
# 
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 
CHK SMILES           ACDLabs              10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CC1CCCCC1                                                                                                      
CHK InChI            InChI                1.02b InChI=1/C16H31NO7/c18-7-6-17(14(22)8-11-4-2-1-3-5-11)9-12(20)15(23)16(24)13(21)10-19/h11-13,15-16,18-21,23-24H,1-10H2/t12-,13+,15-,16+/m1/s1 
CHK InChIKey         InChI                1.02b DIWWAIOQKLBBRJ-CLWVCHIJBY                                                                                                                    
CHK SMILES_CANONICAL CACTVS               3.341 OCCN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CC1CCCCC1                                                                                  
CHK SMILES           CACTVS               3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CC1CCCCC1                                                                                          
CHK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O                                                                                    
CHK SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CC(=O)N(CCO)CC(C(C(C(CO)O)O)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 
CHK "SYSTEMATIC NAME" ACDLabs              10.04 6-[(cyclohexylacetyl)(2-hydroxyethyl)amino]-6-deoxy-D-allitol                           
CHK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-cyclohexyl-N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]ethanamide 
# 
