data_6KU # _chem_comp.id 6KU _chem_comp.name "heptyl 4-deoxy-4-deoxy-alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H26 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-Deoxy-Heptylmannoside; heptyl 4-deoxy-4-deoxy-alpha-D-mannoside; heptyl 4-deoxy-4-deoxy-D-mannoside; heptyl 4-deoxy-4-deoxy-mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-27 _chem_comp.pdbx_modified_date 2020-07-17 _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 262.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KU _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 5L4X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 6KU 4-Deoxy-Heptylmannoside PDB ? 2 6KU "heptyl 4-deoxy-4-deoxy-alpha-D-mannoside" PDB ? 3 6KU "heptyl 4-deoxy-4-deoxy-D-mannoside" PDB ? 4 6KU "heptyl 4-deoxy-4-deoxy-mannoside" PDB ? # # 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 6KU C4 C4 C 0 1 N N N -20.706 -6.830 -11.005 -3.497 -0.498 1.000 C4 6KU 1 6KU C5 C5 C 0 1 N N S -21.000 -5.683 -11.965 -2.298 -1.228 0.388 C5 6KU 2 6KU C6 C6 C 0 1 N N N -22.202 -4.881 -11.462 -2.586 -2.730 0.340 C6 6KU 3 6KU C3 C3 C 0 1 N N S -19.523 -7.599 -11.538 -3.228 1.010 0.991 C3 6KU 4 6KU CAR CAR C 0 1 N N N -21.952 -4.523 -21.831 8.018 -0.238 0.112 CAR 6KU 5 6KU CAQ CAQ C 0 1 N N N -21.530 -5.488 -20.723 6.729 0.322 0.717 CAQ 6KU 6 6KU CAP CAP C 0 1 N N N -20.941 -4.686 -19.559 5.547 -0.025 -0.191 CAP 6KU 7 6KU CAO CAO C 0 1 N N N -20.552 -5.649 -18.428 4.258 0.534 0.414 CAO 6KU 8 6KU CAN CAN C 0 1 N N N -20.035 -4.855 -17.220 3.076 0.187 -0.493 CAN 6KU 9 6KU CAM CAM C 0 1 N N N -19.682 -5.841 -16.111 1.787 0.747 0.112 CAM 6KU 10 6KU CAL CAL C 0 1 N N N -19.238 -5.089 -14.844 0.605 0.400 -0.796 CAL 6KU 11 6KU O1 O1 O 0 1 N N N -18.945 -6.070 -13.850 -0.599 0.922 -0.231 O1 6KU 12 6KU C1 C1 C 0 1 N N S -18.687 -5.504 -12.558 -1.770 0.652 -1.005 C1 6KU 13 6KU O5 O5 O 0 1 N N N -19.854 -4.798 -12.074 -2.074 -0.743 -0.937 O5 6KU 14 6KU O6 O6 O 0 1 N N N -21.899 -4.292 -10.177 -1.424 -3.422 -0.123 O6 6KU 15 6KU O3 O3 O 0 1 N N N -19.202 -8.685 -10.674 -4.372 1.703 1.494 O3 6KU 16 6KU C2 C2 C 0 1 N N S -18.350 -6.630 -11.614 -2.948 1.459 -0.447 C2 6KU 17 6KU O2 O2 O 0 1 N N N -18.079 -6.119 -10.303 -4.107 1.230 -1.251 O2 6KU 18 6KU H4 H41 H 0 1 N N N -20.471 -6.430 -10.008 -4.391 -0.712 0.415 H4 6KU 19 6KU H42 H42 H 0 1 N N N -21.581 -7.493 -10.938 -3.643 -0.836 2.026 H42 6KU 20 6KU H5 H5 H 0 1 N N N -21.243 -6.101 -12.953 -1.413 -1.046 0.997 H5 6KU 21 6KU H61 H62 H 0 1 N N N -22.435 -4.083 -12.183 -2.845 -3.082 1.338 H61 6KU 22 6KU H62 H61 H 0 1 N N N -23.070 -5.549 -11.361 -3.416 -2.919 -0.340 H62 6KU 23 6KU H3 H31 H 0 1 N N N -19.753 -7.966 -12.549 -2.363 1.230 1.618 H3 6KU 24 6KU HAR HAR H 0 1 N N N -22.376 -5.092 -22.671 8.176 0.199 -0.874 HAR 6KU 25 6KU HAS HAS H 0 1 N N N -22.708 -3.826 -21.441 8.860 0.010 0.758 HAS 6KU 26 6KU HAT HAT H 0 1 N N N -21.075 -3.957 -22.178 7.936 -1.321 0.020 HAT 6KU 27 6KU HAQ HAQ H 0 1 N N N -22.406 -6.054 -20.374 6.570 -0.115 1.702 HAQ 6KU 28 6KU HAU HAU H 0 1 N N N -20.773 -6.186 -21.110 6.811 1.405 0.808 HAU 6KU 29 6KU HAV HAV H 0 1 N N N -20.049 -4.141 -19.902 5.705 0.412 -1.177 HAV 6KU 30 6KU HAP HAP H 0 1 N N N -21.689 -3.969 -19.190 5.465 -1.108 -0.282 HAP 6KU 31 6KU HAO HAO H 0 1 N N N -21.433 -6.235 -18.129 4.100 0.097 1.400 HAO 6KU 32 6KU HAW HAW H 0 1 N N N -19.763 -6.328 -18.783 4.340 1.617 0.506 HAW 6KU 33 6KU HAX HAX H 0 1 N N N -19.140 -4.283 -17.507 3.234 0.624 -1.479 HAX 6KU 34 6KU HAN HAN H 0 1 N N N -20.815 -4.164 -16.868 2.994 -0.896 -0.585 HAN 6KU 35 6KU HAM HAM H 0 1 N N N -20.565 -6.455 -15.877 1.629 0.310 1.097 HAM 6KU 36 6KU HAY HAY H 0 1 N N N -18.863 -6.491 -16.452 1.869 1.830 0.203 HAY 6KU 37 6KU HAZ HAZ H 0 1 N N N -18.341 -4.489 -15.057 0.763 0.837 -1.782 HAZ 6KU 38 6KU HAL HAL H 0 1 N N N -20.046 -4.429 -14.495 0.523 -0.683 -0.887 HAL 6KU 39 6KU H1 H1 H 0 1 N N N -17.831 -4.815 -12.613 -1.593 0.936 -2.042 H1 6KU 40 6KU HO6 H63 H 0 1 N Y N -22.649 -3.796 -9.871 -1.534 -4.381 -0.178 HO6 6KU 41 6KU HO3 H32 H 0 1 N Y N -19.938 -9.285 -10.632 -4.611 1.462 2.400 HO3 6KU 42 6KU H2 H21 H 0 1 N N N -17.471 -7.168 -11.998 -2.700 2.520 -0.456 H2 6KU 43 6KU HO2 H22 H 0 1 N Y N -17.868 -6.838 -9.719 -3.999 1.487 -2.178 HO2 6KU 44 # # 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 6KU CAR CAQ SING N N 1 6KU CAQ CAP SING N N 2 6KU CAP CAO SING N N 3 6KU CAO CAN SING N N 4 6KU CAN CAM SING N N 5 6KU CAM CAL SING N N 6 6KU CAL O1 SING N N 7 6KU O1 C1 SING N N 8 6KU C1 O5 SING N N 9 6KU C1 C2 SING N N 10 6KU O5 C5 SING N N 11 6KU C5 C6 SING N N 12 6KU C5 C4 SING N N 13 6KU C2 C3 SING N N 14 6KU C2 O2 SING N N 15 6KU C3 C4 SING N N 16 6KU C3 O3 SING N N 17 6KU C6 O6 SING N N 18 6KU C4 H4 SING N N 19 6KU C4 H42 SING N N 20 6KU C5 H5 SING N N 21 6KU C6 H61 SING N N 22 6KU C6 H62 SING N N 23 6KU C3 H3 SING N N 24 6KU CAR HAR SING N N 25 6KU CAR HAS SING N N 26 6KU CAR HAT SING N N 27 6KU CAQ HAQ SING N N 28 6KU CAQ HAU SING N N 29 6KU CAP HAV SING N N 30 6KU CAP HAP SING N N 31 6KU CAO HAO SING N N 32 6KU CAO HAW SING N N 33 6KU CAN HAX SING N N 34 6KU CAN HAN SING N N 35 6KU CAM HAM SING N N 36 6KU CAM HAY SING N N 37 6KU CAL HAZ SING N N 38 6KU CAL HAL SING N N 39 6KU C1 H1 SING N N 40 6KU O6 HO6 SING N N 41 6KU O3 HO3 SING N N 42 6KU C2 H2 SING N N 43 6KU O2 HO2 SING N N 44 # # 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 6KU InChI InChI 1.03 "InChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-13-12(16)11(15)8-10(9-14)18-13/h10-16H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1" 6KU InChIKey InChI 1.03 JEMWDTFNPZXRJX-CYDGBPFRSA-N 6KU SMILES_CANONICAL CACTVS 3.385 "CCCCCCCO[C@H]1O[C@H](CO)C[C@H](O)[C@@H]1O" 6KU SMILES CACTVS 3.385 "CCCCCCCO[CH]1O[CH](CO)C[CH](O)[CH]1O" 6KU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCCCCO[C@@H]1[C@H]([C@H](C[C@H](O1)CO)O)O" 6KU SMILES "OpenEye OEToolkits" 2.0.5 "CCCCCCCOC1C(C(CC(O1)CO)O)O" # _pdbx_chem_comp_identifier.comp_id 6KU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{S},6~{S})-2-heptoxy-6-(hydroxymethyl)oxane-3,4-diol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support 6KU "CARBOHYDRATE ISOMER" D PDB ? 6KU "CARBOHYDRATE RING" pyranose PDB ? 6KU "CARBOHYDRATE ANOMER" alpha PDB ? 6KU "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KU "Create component" 2016-05-27 EBI 6KU "Other modification" 2016-06-02 RCSB 6KU "Initial release" 2017-06-21 RCSB 6KU "Other modification" 2020-07-03 RCSB 6KU "Modify name" 2020-07-17 RCSB 6KU "Modify synonyms" 2020-07-17 RCSB 6KU "Modify internal type" 2020-07-17 RCSB 6KU "Modify linking type" 2020-07-17 RCSB 6KU "Modify atom id" 2020-07-17 RCSB 6KU "Modify component atom id" 2020-07-17 RCSB 6KU "Modify leaving atom flag" 2020-07-17 RCSB ##