data_4YA # _chem_comp.id 4YA _chem_comp.name "hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H34 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-22 _chem_comp.pdbx_modified_date 2015-09-18 _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 410.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YA _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 5C49 _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 4YA C1 C1 C 0 1 N N S -11.573 -12.426 5.773 -2.341 -1.327 0.302 C1 4YA 1 4YA O1 O1 O 0 1 N N N -8.783 -9.917 5.737 0.942 0.664 0.056 O1 4YA 2 4YA C2 C2 C 0 1 N N S -12.922 -12.139 6.459 -2.715 -2.580 -0.494 C2 4YA 3 4YA O2 O2 O 0 1 N N N -12.893 -12.616 7.808 -3.490 -2.208 -1.635 O2 4YA 4 4YA C3 C3 C 0 1 N N R -13.168 -10.623 6.453 -1.435 -3.286 -0.952 C3 4YA 5 4YA O3 O3 O 0 1 N N N -14.464 -10.325 7.021 -1.773 -4.496 -1.632 O3 4YA 6 4YA C4 C4 C 0 1 N N S -13.094 -10.092 5.015 -0.577 -3.611 0.275 C4 4YA 7 4YA O4 O4 O 0 1 N N N -14.203 -10.638 4.258 -1.281 -4.521 1.122 O4 4YA 8 4YA C5 C5 C 0 1 N N S -11.731 -10.419 4.360 -0.286 -2.318 1.041 C5 4YA 9 4YA O5 O5 O 0 1 N N N -11.514 -11.852 4.425 -1.519 -1.696 1.411 O5 4YA 10 4YA C6 C6 C 0 1 N N N -11.709 -10.062 2.871 0.520 -2.642 2.301 C6 4YA 11 4YA O6 O6 O 0 1 N N N -4.220 -11.235 6.889 0.486 5.608 -0.331 O6 4YA 12 4YA C6B C7 C 0 1 N N N -13.070 -6.627 9.637 8.108 -1.224 0.003 C6B 4YA 13 4YA C5B C8 C 0 1 N N N -12.169 -7.782 9.165 7.069 -0.223 -0.506 C5B 4YA 14 4YA C4B C9 C 0 1 N N N -10.857 -7.271 8.569 5.682 -0.626 0.002 C4B 4YA 15 4YA C3B C10 C 0 1 N N N -10.184 -8.343 7.679 4.643 0.375 -0.507 C3B 4YA 16 4YA C2B C11 C 0 1 N N N -9.159 -7.725 6.723 3.257 -0.027 0.001 C2B 4YA 17 4YA C1B C12 C 0 1 N N N -8.117 -8.730 6.221 2.217 0.974 -0.508 C1B 4YA 18 4YA C1A C13 C 0 1 N N R -8.329 -11.052 6.453 -0.126 1.472 -0.442 C1A 4YA 19 4YA O5A O7 O 0 1 N N N -6.993 -11.278 6.029 0.006 2.802 0.065 O5A 4YA 20 4YA C5A C14 C 0 1 N N R -6.397 -12.322 6.771 -1.002 3.704 -0.395 C5A 4YA 21 4YA C6A C15 C 0 1 N N N -4.928 -12.343 6.322 -0.744 5.096 0.186 C6A 4YA 22 4YA C4A C16 C 0 1 N N R -7.139 -13.629 6.422 -2.376 3.207 0.061 C4A 4YA 23 4YA O4A O8 O 0 1 N N N -7.006 -13.960 5.024 -2.429 3.192 1.489 O4A 4YA 24 4YA C3A C17 C 0 1 N N S -8.618 -13.474 6.759 -2.602 1.790 -0.475 C3A 4YA 25 4YA O3A O9 O 0 1 N N N -9.328 -14.627 6.285 -3.852 1.290 0.005 O3A 4YA 26 4YA C2A C18 C 0 1 N N R -9.175 -12.226 6.056 -1.466 0.885 0.012 C2A 4YA 27 4YA O2A O10 O 0 1 N N N -10.508 -11.919 6.598 -1.626 -0.423 -0.542 O2A 4YA 28 4YA H1 H1 H 0 1 N N N -11.469 -13.518 5.691 -3.248 -0.844 0.667 H1 4YA 29 4YA H2 H2 H 0 1 N N N -13.724 -12.635 5.892 -3.297 -3.253 0.137 H2 4YA 30 4YA H3 H3 H 0 1 N N N -13.727 -12.436 8.226 -4.314 -1.751 -1.420 H3 4YA 31 4YA H4 H4 H 0 1 N N N -12.380 -10.137 7.047 -0.879 -2.632 -1.624 H4 4YA 32 4YA H5 H5 H 0 1 N N N -14.504 -10.656 7.911 -2.323 -4.365 -2.418 H5 4YA 33 4YA H6 H6 H 0 1 N N N -13.193 -8.997 5.054 0.361 -4.063 -0.046 H6 4YA 34 4YA H7 H7 H 0 1 N N N -15.020 -10.418 4.689 -0.796 -4.771 1.921 H7 4YA 35 4YA H8 H8 H 0 1 N N N -10.931 -9.876 4.885 0.287 -1.641 0.408 H8 4YA 36 4YA H9 H9 H 0 1 N N N -11.869 -8.980 2.750 -0.092 -3.235 2.981 H9 4YA 37 4YA H10 H10 H 0 1 N N N -10.734 -10.338 2.442 1.411 -3.207 2.027 H10 4YA 38 4YA H11 H11 H 0 1 N N N -12.508 -10.611 2.351 0.814 -1.714 2.793 H11 4YA 39 4YA H12 H12 H 0 1 N N N -3.314 -11.259 6.605 0.713 6.489 -0.005 H12 4YA 40 4YA H13 H13 H 0 1 N N N -14.001 -7.036 10.058 8.107 -1.227 1.093 H13 4YA 41 4YA H14 H14 H 0 1 N N N -12.545 -6.044 10.407 7.862 -2.221 -0.363 H14 4YA 42 4YA H15 H15 H 0 1 N N N -13.309 -5.976 8.783 9.096 -0.938 -0.359 H15 4YA 43 4YA H16 H16 H 0 1 N N N -12.705 -8.362 8.400 7.315 0.773 -0.140 H16 4YA 44 4YA H17 H17 H 0 1 N N N -11.941 -8.430 10.024 7.070 -0.221 -1.596 H17 4YA 45 4YA H18 H18 H 0 1 N N N -10.172 -7.005 9.388 5.437 -1.622 -0.364 H18 4YA 46 4YA H19 H19 H 0 1 N N N -11.065 -6.379 7.960 5.681 -0.628 1.092 H19 4YA 47 4YA H20 H20 H 0 1 N N N -10.959 -8.854 7.089 4.889 1.372 -0.140 H20 4YA 48 4YA H21 H21 H 0 1 N N N -9.674 -9.073 8.325 4.644 0.378 -1.597 H21 4YA 49 4YA H22 H22 H 0 1 N N N -8.636 -6.913 7.249 3.011 -1.024 -0.365 H22 4YA 50 4YA H23 H23 H 0 1 N N N -9.695 -7.314 5.855 3.256 -0.030 1.091 H23 4YA 51 4YA H24 H24 H 0 1 N N N -7.441 -9.000 7.046 2.158 0.916 -1.594 H24 4YA 52 4YA H25 H25 H 0 1 N N N -7.536 -8.277 5.404 2.509 1.982 -0.213 H25 4YA 53 4YA H26 H26 H 0 1 N N N -8.385 -10.892 7.540 -0.089 1.493 -1.531 H26 4YA 54 4YA H27 H27 H 0 1 N N N -6.455 -12.137 7.854 -0.976 3.754 -1.483 H27 4YA 55 4YA H28 H28 H 0 1 N N N -4.460 -13.281 6.655 -0.682 5.030 1.272 H28 4YA 56 4YA H29 H29 H 0 1 N N N -4.883 -12.280 5.225 -1.561 5.762 -0.092 H29 4YA 57 4YA H30 H30 H 0 1 N N N -6.722 -14.440 7.037 -3.150 3.870 -0.326 H30 4YA 58 4YA H31 H31 H 0 1 N N N -6.086 -14.058 4.807 -2.294 4.058 1.897 H31 4YA 59 4YA H32 H32 H 0 1 N N N -8.737 -13.363 7.847 -2.611 1.809 -1.565 H32 4YA 60 4YA H33 H33 H 0 1 N N N -8.991 -15.405 6.714 -4.615 1.820 -0.262 H33 4YA 61 4YA H34 H34 H 0 1 N N N -9.194 -12.362 4.965 -1.487 0.825 1.100 H34 4YA 62 # 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 4YA C6 C5 SING N N 1 4YA O4 C4 SING N N 2 4YA C5 O5 SING N N 3 4YA C5 C4 SING N N 4 4YA O5 C1 SING N N 5 4YA C4 C3 SING N N 6 4YA O4A C4A SING N N 7 4YA O1 C1B SING N N 8 4YA O1 C1A SING N N 9 4YA C1 C2 SING N N 10 4YA C1 O2A SING N N 11 4YA O5A C1A SING N N 12 4YA O5A C5A SING N N 13 4YA C2A C1A SING N N 14 4YA C2A O2A SING N N 15 4YA C2A C3A SING N N 16 4YA C1B C2B SING N N 17 4YA O3A C3A SING N N 18 4YA C6A C5A SING N N 19 4YA C6A O6 SING N N 20 4YA C4A C3A SING N N 21 4YA C4A C5A SING N N 22 4YA C3 C2 SING N N 23 4YA C3 O3 SING N N 24 4YA C2 O2 SING N N 25 4YA C2B C3B SING N N 26 4YA C3B C4B SING N N 27 4YA C4B C5B SING N N 28 4YA C5B C6B SING N N 29 4YA C1 H1 SING N N 30 4YA C2 H2 SING N N 31 4YA O2 H3 SING N N 32 4YA C3 H4 SING N N 33 4YA O3 H5 SING N N 34 4YA C4 H6 SING N N 35 4YA O4 H7 SING N N 36 4YA C5 H8 SING N N 37 4YA C6 H9 SING N N 38 4YA C6 H10 SING N N 39 4YA C6 H11 SING N N 40 4YA O6 H12 SING N N 41 4YA C6B H13 SING N N 42 4YA C6B H14 SING N N 43 4YA C6B H15 SING N N 44 4YA C5B H16 SING N N 45 4YA C5B H17 SING N N 46 4YA C4B H18 SING N N 47 4YA C4B H19 SING N N 48 4YA C3B H20 SING N N 49 4YA C3B H21 SING N N 50 4YA C2B H22 SING N N 51 4YA C2B H23 SING N N 52 4YA C1B H24 SING N N 53 4YA C1B H25 SING N N 54 4YA C1A H26 SING N N 55 4YA C5A H27 SING N N 56 4YA C6A H28 SING N N 57 4YA C6A H29 SING N N 58 4YA C4A H30 SING N N 59 4YA O4A H31 SING N N 60 4YA C3A H32 SING N N 61 4YA O3A H33 SING N N 62 4YA C2A H34 SING N N 63 # 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 4YA SMILES ACDLabs 12.01 "C1(C(O)C(O)C(O)C(O1)C)OC2C(OCCCCCC)OC(CO)C(C2O)O" 4YA InChI InChI 1.03 "InChI=1S/C18H34O10/c1-3-4-5-6-7-25-18-16(14(23)12(21)10(8-19)27-18)28-17-15(24)13(22)11(20)9(2)26-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15-,16+,17-,18+/m0/s1" 4YA InChIKey InChI 1.03 FTONAEAQJAJCLK-LYVNYESWSA-N 4YA SMILES_CANONICAL CACTVS 3.385 "CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O" 4YA SMILES CACTVS 3.385 "CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O" 4YA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O" 4YA SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)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 4YA "SYSTEMATIC NAME" ACDLabs 12.01 "hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside" 4YA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4YA "Create component" 2015-06-22 RCSB 4YA "Initial release" 2015-09-23 RCSB #