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 2020-05-27 _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 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" CHK InChI InChI 1.03 "InChI=1S/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 1.03 DIWWAIOQKLBBRJ-CLWVCHIJSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CHK "Create component" 2004-11-24 RCSB CHK "Modify descriptor" 2011-06-04 RCSB CHK "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CHK C-HEGA-8 ? ? 2 CHK CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE ? ? #