data_QGA # _chem_comp.id QGA _chem_comp.name "1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H33 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 363.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QGA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 PDBJ # 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 QGA C9 C9 C 0 1 N N N 67.920 -4.349 42.437 0.933 -1.774 0.084 C9 QGA 1 QGA C12 C12 C 0 1 N N N 67.612 -5.028 43.810 -0.347 -2.474 -0.361 C12 QGA 2 QGA C15 C15 C 0 1 N N N 68.009 -4.082 44.983 -0.386 -2.663 -1.875 C15 QGA 3 QGA C18 C18 C 0 1 N N N 67.283 -2.704 44.850 0.856 -3.391 -2.384 C18 QGA 4 QGA C21 C21 C 0 1 N N N 67.590 -2.034 43.470 2.146 -2.685 -1.945 C21 QGA 5 QGA C24 C24 C 0 1 N N N 66.827 -0.669 43.407 3.373 -3.460 -2.420 C24 QGA 6 QGA C27 C27 C 0 1 N N N 67.009 0.187 42.100 4.667 -2.711 -2.102 C27 QGA 7 QGA C30 C30 C 0 1 N N N 65.772 1.053 41.732 5.906 -3.447 -2.594 C30 QGA 8 QGA N33 N33 N 0 1 N N N 65.754 1.823 40.491 7.144 -2.832 -2.345 N33 QGA 9 QGA O34 O34 O 0 1 N N N 64.798 1.076 42.501 5.800 -4.529 -3.178 O34 QGA 10 QGA C35 C35 C 0 1 N N N 66.967 1.744 39.610 7.310 -1.548 -1.655 C35 QGA 11 QGA C36 C36 C 0 1 N N N 64.564 2.657 40.090 8.368 -3.473 -2.773 C36 QGA 12 QGA C37 C37 C 0 1 N N S 64.622 4.178 40.394 8.723 -3.020 -4.194 C37 QGA 13 QGA C40 C40 C 0 1 N N S 63.324 4.883 39.885 10.028 -3.674 -4.700 C40 QGA 14 QGA C41 C41 C 0 1 N N R 63.368 6.442 40.170 11.258 -3.362 -3.815 C41 QGA 15 QGA C42 C42 C 0 1 N N R 62.069 7.158 39.650 12.559 -4.010 -4.337 C42 QGA 16 QGA C43 C43 C 0 1 N N N 62.138 8.676 39.930 12.930 -3.575 -5.755 C43 QGA 17 QGA O44 O44 O 0 1 N N N 60.940 9.312 39.445 14.112 -4.237 -6.177 O44 QGA 18 QGA O47 O47 O 0 1 N N N 64.770 4.362 41.803 7.651 -3.376 -5.064 O47 QGA 19 QGA O49 O49 O 0 1 N N N 63.208 4.657 38.460 9.845 -5.087 -4.764 O49 QGA 20 QGA O51 O51 O 0 1 N N N 63.488 6.686 41.585 11.460 -1.952 -3.736 O51 QGA 21 QGA O53 O53 O 0 1 N N N 61.879 6.962 38.237 13.635 -3.671 -3.464 O53 QGA 22 QGA C60 C60 C 0 1 N N N 66.954 2.557 38.273 7.455 -1.787 -0.164 C60 QGA 23 QGA O63 O63 O 0 1 N N N 68.193 3.257 38.097 8.575 -2.632 0.072 O63 QGA 24 QGA C1 C1 C 0 1 N N N 67.148 -2.995 42.322 2.177 -2.501 -0.422 C1 QGA 25 QGA H9C1 1H9C H 0 0 N N N 67.704 -5.027 41.578 0.935 -0.743 -0.290 H9C1 QGA 26 QGA H9C2 2H9C H 0 0 N N N 69.015 -4.220 42.272 0.960 -1.716 1.178 H9C2 QGA 27 QGA H121 1H12 H 0 0 N N N 68.099 -6.027 43.898 -0.419 -3.453 0.130 H121 QGA 28 QGA H122 2H12 H 0 0 N N N 66.549 -5.356 43.882 -1.218 -1.891 -0.040 H122 QGA 29 QGA H1C1 1H1C H 0 0 N N N 66.043 -3.143 42.302 3.071 -1.934 -0.134 H1C1 QGA 30 QGA H1C2 2H1C H 0 0 N N N 67.267 -2.529 41.316 2.250 -3.480 0.069 H1C2 QGA 31 QGA H151 1H15 H 0 0 N N N 69.115 -3.961 45.061 -1.283 -3.228 -2.153 H151 QGA 32 QGA H152 2H15 H 0 0 N N N 67.822 -4.554 45.976 -0.460 -1.683 -2.363 H152 QGA 33 QGA H181 1H18 H 0 0 N N N 67.532 -2.026 45.699 0.851 -4.422 -2.008 H181 QGA 34 QGA H182 2H18 H 0 0 N N N 66.186 -2.800 45.024 0.818 -3.452 -3.478 H182 QGA 35 QGA H21 H21 H 0 1 N N N 68.681 -1.840 43.350 2.178 -1.694 -2.416 H21 QGA 36 QGA H241 1H24 H 0 0 N N N 67.093 -0.052 44.297 3.385 -4.446 -1.942 H241 QGA 37 QGA H242 2H24 H 0 0 N N N 65.741 -0.840 43.592 3.296 -3.631 -3.501 H242 QGA 38 QGA H271 1H27 H 0 0 N N N 67.299 -0.465 41.243 4.749 -2.581 -1.017 H271 QGA 39 QGA H272 2H27 H 0 0 N N N 67.923 0.822 42.172 4.638 -1.724 -2.579 H272 QGA 40 QGA H351 1H35 H 0 0 N N N 67.188 0.674 39.386 6.436 -0.926 -1.874 H351 QGA 41 QGA H352 2H35 H 0 0 N N N 67.869 2.027 40.202 8.205 -1.061 -2.052 H352 QGA 42 QGA H361 1H36 H 0 0 N N N 63.641 2.225 40.543 9.157 -3.211 -2.062 H361 QGA 43 QGA H362 2H36 H 0 0 N N N 64.355 2.505 39.005 8.223 -4.558 -2.740 H362 QGA 44 QGA H601 1H60 H 0 0 N N N 66.078 3.244 38.215 6.564 -2.291 0.224 H601 QGA 45 QGA H602 2H60 H 0 0 N N N 66.716 1.910 37.397 7.601 -0.849 0.382 H602 QGA 46 QGA H37 H37 H 0 1 N N N 65.492 4.633 39.865 8.832 -1.928 -4.215 H37 QGA 47 QGA H40 H40 H 0 1 N N N 62.446 4.459 40.425 10.222 -3.309 -5.716 H40 QGA 48 QGA H47 H47 H 0 1 N N N 64.806 5.293 41.989 7.303 -4.222 -4.741 H47 QGA 49 QGA H41 H41 H 0 1 N N N 64.252 6.853 39.629 11.076 -3.731 -2.799 H41 QGA 50 QGA H49 H49 H 0 1 N N N 62.419 5.086 38.150 10.511 -5.477 -4.178 H49 QGA 51 QGA H42 H42 H 0 1 N N N 61.210 6.704 40.196 12.442 -5.100 -4.320 H42 QGA 52 QGA H51 H51 H 0 1 N N N 63.514 7.620 41.756 11.281 -1.598 -4.621 H51 QGA 53 QGA H431 1H43 H 0 0 N N N 63.060 9.140 39.509 13.080 -2.492 -5.816 H431 QGA 54 QGA H432 2H43 H 0 0 N N N 62.325 8.897 41.007 12.121 -3.826 -6.450 H432 QGA 55 QGA H53 H53 H 0 1 N N N 61.094 7.395 37.923 13.302 -3.786 -2.560 H53 QGA 56 QGA H44 H44 H 0 1 N N N 60.982 10.245 39.617 13.990 -5.182 -5.989 H44 QGA 57 QGA H63 H63 H 0 1 N N N 68.185 3.751 37.285 8.449 -3.024 0.951 H63 QGA 58 # 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 QGA C9 C12 SING N N 1 QGA C12 C15 SING N N 2 QGA C15 C18 SING N N 3 QGA C18 C21 SING N N 4 QGA C21 C24 SING N N 5 QGA C24 C27 SING N N 6 QGA C27 C30 SING N N 7 QGA C30 N33 SING N N 8 QGA C30 O34 DOUB N N 9 QGA N33 C35 SING N N 10 QGA N33 C36 SING N N 11 QGA C36 C37 SING N N 12 QGA C37 C40 SING N N 13 QGA C40 C41 SING N N 14 QGA C41 C42 SING N N 15 QGA C42 C43 SING N N 16 QGA C43 O44 SING N N 17 QGA C37 O47 SING N N 18 QGA C40 O49 SING N N 19 QGA C41 O51 SING N N 20 QGA C42 O53 SING N N 21 QGA C35 C60 SING N N 22 QGA C60 O63 SING N N 23 QGA C9 C1 SING N N 24 QGA C21 C1 SING N N 25 QGA C9 H9C1 SING N N 26 QGA C9 H9C2 SING N N 27 QGA C12 H121 SING N N 28 QGA C12 H122 SING N N 29 QGA C1 H1C1 SING N N 30 QGA C1 H1C2 SING N N 31 QGA C15 H151 SING N N 32 QGA C15 H152 SING N N 33 QGA C18 H181 SING N N 34 QGA C18 H182 SING N N 35 QGA C21 H21 SING N N 36 QGA C24 H241 SING N N 37 QGA C24 H242 SING N N 38 QGA C27 H271 SING N N 39 QGA C27 H272 SING N N 40 QGA C35 H351 SING N N 41 QGA C35 H352 SING N N 42 QGA C36 H361 SING N N 43 QGA C36 H362 SING N N 44 QGA C60 H601 SING N N 45 QGA C60 H602 SING N N 46 QGA C37 H37 SING N N 47 QGA C40 H40 SING N N 48 QGA O47 H47 SING N N 49 QGA C41 H41 SING N N 50 QGA O49 H49 SING N N 51 QGA C42 H42 SING N N 52 QGA O51 H51 SING N N 53 QGA C43 H431 SING N N 54 QGA C43 H432 SING N N 55 QGA O53 H53 SING N N 56 QGA O44 H44 SING N N 57 QGA O63 H63 SING N N 58 # 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 QGA SMILES ACDLabs 10.04 "O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1" QGA SMILES_CANONICAL CACTVS 3.341 "OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1" QGA SMILES CACTVS 3.341 "OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1" QGA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O" QGA SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O" QGA InChI InChI 1.03 "InChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1" QGA InChIKey InChI 1.03 AHJZPLOICPCLQM-HDEZJCGLSA-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 QGA "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(3-cyclohexylpropanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-allitol" QGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-cyclohexyl-N-(2-hydroxyethyl)-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QGA "Create component" 2007-02-14 PDBJ QGA "Modify descriptor" 2011-06-04 RCSB #