data_6LS # _chem_comp.id 6LS _chem_comp.name "heptyl 2-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 "2-Deoxy-Heptylmannoside; heptyl 2-deoxy-alpha-D-mannoside; heptyl 2-deoxy-D-mannoside; heptyl 2-deoxy-mannoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-27 _chem_comp.pdbx_modified_date 2020-07-18 _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 262.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LS _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 5L4T _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 6LS 2-Deoxy-Heptylmannoside PDB ? 2 6LS "heptyl 2-deoxy-alpha-D-mannoside" PDB ? 3 6LS "heptyl 2-deoxy-D-mannoside" PDB ? 4 6LS "heptyl 2-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 6LS O3 O3 O 0 1 N N N 20.775 77.271 82.253 -4.391 -2.035 -0.933 O3 6LS 1 6LS C4 C4 C 0 1 N N S 22.235 75.355 81.946 -3.576 0.213 -0.559 C4 6LS 2 6LS C5 C5 C 0 1 N N R 22.455 74.140 81.048 -2.371 1.005 -0.045 C5 6LS 3 6LS O4 O4 O 0 1 N N N 23.409 76.158 81.973 -3.869 0.607 -1.901 O4 6LS 4 6LS C6 C6 C 0 1 N N N 23.587 73.253 81.510 -2.714 2.496 -0.019 C6 6LS 5 6LS O5 O5 O 0 1 N N N 21.267 73.329 81.039 -2.044 0.568 1.276 O5 6LS 6 6LS O6 O6 O 0 1 N N N 23.347 72.739 82.812 -1.555 3.246 0.350 O6 6LS 7 6LS CAR CAR C 0 1 N N N 23.545 72.645 71.342 7.974 0.420 -0.406 CAR 6LS 8 6LS CAQ CAQ C 0 1 N N N 23.158 73.627 72.376 6.672 -0.206 -0.911 CAQ 6LS 9 6LS CAP CAP C 0 1 N N N 22.637 72.938 73.610 5.537 0.122 0.060 CAP 6LS 10 6LS CAO CAO C 0 1 N N N 22.231 73.880 74.722 4.236 -0.504 -0.445 CAO 6LS 11 6LS CAN CAN C 0 1 N N N 21.782 73.149 75.973 3.101 -0.176 0.527 CAN 6LS 12 6LS CAM CAM C 0 1 N N N 21.217 74.073 77.029 1.799 -0.802 0.021 CAM 6LS 13 6LS CAL CAL C 0 1 N N N 20.714 73.359 78.252 0.664 -0.474 0.993 CAL 6LS 14 6LS O1 O1 O 0 1 N N N 20.386 74.376 79.196 -0.551 -1.059 0.521 O1 6LS 15 6LS C1 C1 C 0 1 N N S 20.133 74.010 80.515 -1.680 -0.811 1.361 C1 6LS 16 6LS C2 C2 C 0 1 N N N 19.826 75.253 81.314 -2.857 -1.676 0.903 C2 6LS 17 6LS C3 C3 C 0 1 N N R 21.050 76.147 81.416 -3.247 -1.283 -0.525 C3 6LS 18 6LS HO3 H32 H 0 1 N Y N 21.547 77.821 82.309 -4.254 -2.993 -0.929 HO3 6LS 19 6LS H4 H41 H 0 1 N N N 21.997 75.002 82.960 -4.439 0.410 0.075 H4 6LS 20 6LS H5 H5 H 0 1 N N N 22.673 74.492 80.029 -1.519 0.840 -0.704 H5 6LS 21 6LS HO4 H42 H 0 1 N Y N 23.265 76.912 82.533 -4.622 0.143 -2.292 HO4 6LS 22 6LS H61 H62 H 0 1 N N N 23.692 72.413 80.808 -3.050 2.809 -1.007 H61 6LS 23 6LS H62 H61 H 0 1 N N N 24.518 73.839 81.523 -3.508 2.673 0.708 H62 6LS 24 6LS HO6 H63 H 0 1 N Y N 24.074 72.187 83.074 -1.700 4.201 0.387 HO6 6LS 25 6LS HAR HAR H 0 1 N N N 23.921 73.175 70.454 7.854 1.501 -0.338 HAR 6LS 26 6LS HAS HAS H 0 1 N N N 24.333 71.988 71.738 8.211 0.018 0.579 HAS 6LS 27 6LS HAT HAT H 0 1 N N N 22.669 72.041 71.064 8.782 0.186 -1.098 HAT 6LS 28 6LS HAQ HAQ H 0 1 N N N 24.037 74.230 72.646 6.435 0.196 -1.896 HAQ 6LS 29 6LS HAU HAU H 0 1 N N N 22.373 74.283 71.972 6.792 -1.288 -0.979 HAU 6LS 30 6LS HAV HAV H 0 1 N N N 21.758 72.340 73.326 5.775 -0.280 1.046 HAV 6LS 31 6LS HAP HAP H 0 1 N N N 23.425 72.273 73.992 5.418 1.203 0.128 HAP 6LS 32 6LS HAO HAO H 0 1 N N N 23.091 74.516 74.976 3.998 -0.102 -1.430 HAO 6LS 33 6LS HAW HAW H 0 1 N N N 21.402 74.509 74.365 4.355 -1.586 -0.513 HAW 6LS 34 6LS HAX HAX H 0 1 N N N 21.006 72.421 75.694 3.338 -0.578 1.512 HAX 6LS 35 6LS HAN HAN H 0 1 N N N 22.647 72.619 76.398 2.981 0.905 0.595 HAN 6LS 36 6LS HAM HAM H 0 1 N N N 22.008 74.773 77.337 1.562 -0.400 -0.964 HAM 6LS 37 6LS HAY HAY H 0 1 N N N 20.381 74.635 76.587 1.919 -1.883 -0.047 HAY 6LS 38 6LS HAZ HAZ H 0 1 N N N 19.822 72.764 78.007 0.902 -0.876 1.978 HAZ 6LS 39 6LS HAL HAL H 0 1 N N N 21.495 72.699 78.657 0.545 0.607 1.061 HAL 6LS 40 6LS H1 H1 H 0 1 N N N 19.256 73.347 80.558 -1.427 -1.057 2.392 H1 6LS 41 6LS H2 H22 H 0 1 N N N 19.015 75.808 80.820 -2.567 -2.727 0.925 H2 6LS 42 6LS H21 H21 H 0 1 N N N 19.507 74.961 82.326 -3.706 -1.518 1.568 H21 6LS 43 6LS H3 H31 H 0 1 N N N 21.300 76.500 80.405 -2.415 -1.487 -1.200 H3 6LS 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 6LS CAR CAQ SING N N 1 6LS CAQ CAP SING N N 2 6LS CAP CAO SING N N 3 6LS CAO CAN SING N N 4 6LS CAN CAM SING N N 5 6LS CAM CAL SING N N 6 6LS CAL O1 SING N N 7 6LS O1 C1 SING N N 8 6LS C1 O5 SING N N 9 6LS C1 C2 SING N N 10 6LS O5 C5 SING N N 11 6LS C5 C6 SING N N 12 6LS C5 C4 SING N N 13 6LS C2 C3 SING N N 14 6LS C3 C4 SING N N 15 6LS C3 O3 SING N N 16 6LS C6 O6 SING N N 17 6LS C4 O4 SING N N 18 6LS O3 HO3 SING N N 19 6LS C4 H4 SING N N 20 6LS C5 H5 SING N N 21 6LS O4 HO4 SING N N 22 6LS C6 H61 SING N N 23 6LS C6 H62 SING N N 24 6LS O6 HO6 SING N N 25 6LS CAR HAR SING N N 26 6LS CAR HAS SING N N 27 6LS CAR HAT SING N N 28 6LS CAQ HAQ SING N N 29 6LS CAQ HAU SING N N 30 6LS CAP HAV SING N N 31 6LS CAP HAP SING N N 32 6LS CAO HAO SING N N 33 6LS CAO HAW SING N N 34 6LS CAN HAX SING N N 35 6LS CAN HAN SING N N 36 6LS CAM HAM SING N N 37 6LS CAM HAY SING N N 38 6LS CAL HAZ SING N N 39 6LS CAL HAL SING N N 40 6LS C1 H1 SING N N 41 6LS C2 H2 SING N N 42 6LS C2 H21 SING N N 43 6LS C3 H3 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 6LS InChI InChI 1.03 "InChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-12-8-10(15)13(16)11(9-14)18-12/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1" 6LS InChIKey InChI 1.03 IRECALVMQPMJAW-NDBYEHHHSA-N 6LS SMILES_CANONICAL CACTVS 3.385 "CCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1" 6LS SMILES CACTVS 3.385 "CCCCCCCO[CH]1C[CH](O)[CH](O)[CH](CO)O1" 6LS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCCCCO[C@@H]1C[C@H]([C@@H]([C@H](O1)CO)O)O" 6LS SMILES "OpenEye OEToolkits" 2.0.5 "CCCCCCCOC1CC(C(C(O1)CO)O)O" # _pdbx_chem_comp_identifier.comp_id 6LS _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~{R},3~{S},4~{R},6~{S})-6-heptoxy-2-(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 6LS "CARBOHYDRATE ISOMER" D PDB ? 6LS "CARBOHYDRATE RING" pyranose PDB ? 6LS "CARBOHYDRATE ANOMER" alpha PDB ? 6LS "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 6LS "Create component" 2016-05-27 EBI 6LS "Other modification" 2016-06-02 RCSB 6LS "Initial release" 2017-06-21 RCSB 6LS "Other modification" 2020-07-03 RCSB 6LS "Modify name" 2020-07-17 RCSB 6LS "Modify synonyms" 2020-07-17 RCSB 6LS "Modify internal type" 2020-07-17 RCSB 6LS "Modify linking type" 2020-07-17 RCSB 6LS "Modify atom id" 2020-07-17 RCSB 6LS "Modify component atom id" 2020-07-17 RCSB 6LS "Modify leaving atom flag" 2020-07-17 RCSB 6LS "Modify name" 2020-07-18 RCSB #