data_51C # _chem_comp.id 51C _chem_comp.name "(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H28 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2016-07-15 _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 292.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51C _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 5CGB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 51C O3 O1 O 0 1 N N N -22.387 -7.493 -11.528 -4.798 0.793 -1.367 O3 51C 1 51C C4 C1 C 0 1 N N N -20.454 -6.289 -17.165 3.930 -0.249 -0.313 C4 51C 2 51C C5 C2 C 0 1 N N N -19.704 -7.519 -16.684 2.806 0.149 0.645 C5 51C 3 51C O4 O2 O 0 1 N N N -19.747 -8.467 -11.156 -2.411 2.562 -0.948 O4 51C 4 51C C6 C3 C 0 1 N N N -18.906 -7.244 -15.440 1.453 -0.071 -0.035 C6 51C 5 51C C7 C4 C 0 1 N N S -18.936 -5.660 -13.627 -0.908 0.133 0.319 C7 51C 6 51C C8 C5 C 0 1 N N N -19.725 -4.384 -13.452 -1.422 -1.289 0.643 C8 51C 7 51C C9 C6 C 0 1 N N R -21.688 -5.446 -12.459 -3.691 -0.799 0.040 C9 51C 8 51C O5 O3 O 0 1 N N N -18.508 -5.800 -11.289 -1.080 2.292 1.329 O5 51C 9 51C C10 C7 C 0 1 N N N -22.906 -4.747 -11.908 -4.921 -1.592 -0.405 C10 51C 10 51C C11 C8 C 0 1 N N S -21.247 -6.646 -11.583 -3.525 0.423 -0.833 C11 51C 11 51C C12 C9 C 0 1 N N S -20.067 -7.460 -12.112 -2.951 1.603 -0.037 C12 51C 12 51C C13 C10 C 0 1 N N S -18.817 -6.630 -12.410 -1.841 1.150 0.932 C13 51C 13 51C O2 O4 O 0 1 N N N -22.613 -4.142 -10.651 -5.111 -2.706 0.469 O2 51C 14 51C O1 O5 O 0 1 N N N -20.675 -4.443 -12.374 -2.512 -1.601 -0.114 O1 51C 15 51C O O6 O 0 1 N N N -19.669 -6.337 -14.651 0.403 0.301 0.860 O 51C 16 51C C3 C11 C 0 1 N N N -20.582 -6.205 -18.668 5.282 -0.028 0.368 C3 51C 17 51C C2 C12 C 0 1 N N N -21.191 -4.910 -19.176 6.407 -0.427 -0.591 C2 51C 18 51C C1 C13 C 0 1 N N N -21.937 -5.101 -20.476 7.759 -0.206 0.090 C1 51C 19 51C C C14 C 0 1 N N N -22.152 -3.828 -21.247 8.883 -0.605 -0.869 C 51C 20 51C H25 H1 H 0 1 N N N -22.188 -8.258 -11.001 -5.212 0.107 -1.907 H25 51C 21 51C H15 H2 H 0 1 N N N -19.919 -5.395 -16.812 3.825 -1.301 -0.580 H15 51C 22 51C H14 H3 H 0 1 N N N -21.465 -6.307 -16.731 3.873 0.362 -1.214 H14 51C 23 51C H17 H4 H 0 1 N N N -20.431 -8.317 -16.470 2.863 -0.461 1.546 H17 51C 24 51C H16 H5 H 0 1 N N N -19.019 -7.850 -17.479 2.911 1.201 0.912 H16 51C 25 51C H26 H6 H 0 1 N N N -20.522 -8.984 -10.969 -3.058 2.920 -1.571 H26 51C 26 51C H19 H7 H 0 1 N N N -18.737 -8.178 -14.885 1.396 0.540 -0.936 H19 51C 27 51C H18 H8 H 0 1 N N N -17.938 -6.794 -15.704 1.348 -1.123 -0.302 H18 51C 28 51C H H9 H 0 1 N N N -17.923 -5.414 -13.980 -0.878 0.271 -0.762 H 51C 29 51C H21 H10 H 0 1 N N N -19.021 -3.563 -13.251 -0.629 -2.010 0.442 H21 51C 30 51C H20 H11 H 0 1 N N N -20.269 -4.180 -14.386 -1.692 -1.340 1.698 H20 51C 31 51C H1 H12 H 0 1 N N N -21.860 -5.773 -13.495 -3.801 -0.498 1.082 H1 51C 32 51C H27 H13 H 0 1 N N N -18.422 -6.338 -10.510 -1.607 2.995 1.733 H27 51C 33 51C H23 H14 H 0 1 N N N -23.228 -3.970 -12.617 -5.800 -0.949 -0.370 H23 51C 34 51C H22 H15 H 0 1 N N N -23.715 -5.481 -11.776 -4.773 -1.950 -1.424 H22 51C 35 51C H2 H16 H 0 1 N N N -20.999 -6.274 -10.578 -2.849 0.185 -1.654 H2 51C 36 51C H3 H17 H 0 1 N N N -20.383 -7.940 -13.050 -3.753 2.069 0.536 H3 51C 37 51C H4 H18 H 0 1 N N N -17.981 -7.318 -12.604 -2.304 0.714 1.817 H4 51C 38 51C H24 H19 H 0 1 N N N -23.390 -3.707 -10.320 -5.876 -3.255 0.246 H24 51C 39 51C H12 H20 H 0 1 N N N -21.215 -7.038 -19.006 5.388 1.023 0.634 H12 51C 40 51C H13 H21 H 0 1 N N N -19.578 -6.307 -19.105 5.340 -0.639 1.268 H13 51C 41 51C H10 H22 H 0 1 N N N -20.385 -4.178 -19.334 6.301 -1.478 -0.858 H10 51C 42 51C H11 H23 H 0 1 N N N -21.891 -4.527 -18.419 6.349 0.184 -1.492 H11 51C 43 51C H8 H24 H 0 1 N N N -22.920 -5.540 -20.250 7.865 0.845 0.356 H8 51C 44 51C H9 H25 H 0 1 N N N -21.362 -5.795 -21.107 7.816 -0.817 0.991 H9 51C 45 51C H7 H26 H 0 1 N N N -22.699 -4.049 -22.176 8.826 0.006 -1.770 H7 51C 46 51C H5 H27 H 0 1 N N N -22.736 -3.124 -20.636 9.847 -0.447 -0.384 H5 51C 47 51C H6 H28 H 0 1 N N N -21.178 -3.379 -21.493 8.778 -1.656 -1.135 H6 51C 48 # 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 51C C C1 SING N N 1 51C C1 C2 SING N N 2 51C C2 C3 SING N N 3 51C C3 C4 SING N N 4 51C C4 C5 SING N N 5 51C C5 C6 SING N N 6 51C C6 O SING N N 7 51C O C7 SING N N 8 51C C7 C8 SING N N 9 51C C7 C13 SING N N 10 51C C8 O1 SING N N 11 51C C9 O1 SING N N 12 51C C9 C10 SING N N 13 51C C9 C11 SING N N 14 51C C13 C12 SING N N 15 51C C13 O5 SING N N 16 51C C12 C11 SING N N 17 51C C12 O4 SING N N 18 51C C10 O2 SING N N 19 51C C11 O3 SING N N 20 51C O3 H25 SING N N 21 51C C4 H15 SING N N 22 51C C4 H14 SING N N 23 51C C5 H17 SING N N 24 51C C5 H16 SING N N 25 51C O4 H26 SING N N 26 51C C6 H19 SING N N 27 51C C6 H18 SING N N 28 51C C7 H SING N N 29 51C C8 H21 SING N N 30 51C C8 H20 SING N N 31 51C C9 H1 SING N N 32 51C O5 H27 SING N N 33 51C C10 H23 SING N N 34 51C C10 H22 SING N N 35 51C C11 H2 SING N N 36 51C C12 H3 SING N N 37 51C C13 H4 SING N N 38 51C O2 H24 SING N N 39 51C C3 H12 SING N N 40 51C C3 H13 SING N N 41 51C C2 H10 SING N N 42 51C C2 H11 SING N N 43 51C C1 H8 SING N N 44 51C C1 H9 SING N N 45 51C C H7 SING N N 46 51C C H5 SING N N 47 51C C H6 SING N N 48 # 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 51C SMILES ACDLabs 12.01 "OC1C(OCC(C(O)C1O)OCCCCCCC)CO" 51C InChI InChI 1.03 "InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1" 51C InChIKey InChI 1.03 WXAPBESCSQWOGD-ITGHMWBKSA-N 51C SMILES_CANONICAL CACTVS 3.385 "CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" 51C SMILES CACTVS 3.385 "CCCCCCCO[CH]1CO[CH](CO)[CH](O)[CH](O)[CH]1O" 51C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCO[C@H]1CO[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO" 51C SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCOC1COC(C(C(C1O)O)O)CO" # 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 51C "SYSTEMATIC NAME" ACDLabs 12.01 "(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol" 51C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-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 51C "Create component" 2015-07-09 EBI 51C "Initial release" 2016-07-20 RCSB #