data_47N # _chem_comp.id 47N _chem_comp.name NEOAGAROBIOSE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-21 _chem_comp.pdbx_modified_date 2014-09-05 _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 324.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47N _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 4AK7 _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 47N OAG OAG O 0 1 N N N 16.864 -4.396 12.401 -2.498 1.707 1.617 OAG 47N 1 47N CAB CAB C 0 1 N N S 15.601 -4.694 13.003 -2.534 0.307 1.332 CAB 47N 2 47N CAC CAC C 0 1 N N R 15.368 -6.212 13.080 -3.891 -0.057 0.698 CAC 47N 3 47N CAD CAD C 0 1 N N R 15.679 -6.660 14.500 -4.029 0.841 -0.563 CAD 47N 4 47N OAI OAI O 0 1 N N N 15.619 -8.124 14.557 -5.339 0.749 -1.128 OAI 47N 5 47N OAH OAH O 0 1 N N N 13.937 -6.627 12.941 -3.766 -1.393 0.170 OAH 47N 6 47N CAF CAF C 0 1 N N N 13.308 -6.405 14.231 -3.175 -1.335 -1.134 CAF 47N 7 47N CAE CAE C 0 1 N N S 14.462 -6.046 15.202 -2.967 0.161 -1.475 CAE 47N 8 47N OAJ OAJ O 0 1 N N N 14.491 -4.577 15.185 -1.685 0.536 -0.936 OAJ 47N 9 47N CAA CAA C 0 1 N N S 15.565 -3.987 14.360 -1.419 -0.045 0.343 CAA 47N 10 47N O3 O3 O 0 1 N N N 16.881 -4.024 15.004 -0.174 0.452 0.838 O3 47N 11 47N C3 C3 C 0 1 N N S 16.809 -3.941 16.467 0.956 0.081 0.046 C3 47N 12 47N C4 C4 C 0 1 N N S 17.960 -4.741 17.124 2.032 1.166 0.149 C4 47N 13 47N O4 O4 O 0 1 N N N 19.249 -4.268 16.618 2.384 1.362 1.520 O4 47N 14 47N C5 C5 C 0 1 N N R 17.890 -4.580 18.654 3.268 0.724 -0.639 C5 47N 15 47N C6 C6 C 0 1 N N N 19.043 -5.336 19.362 4.370 1.776 -0.492 C6 47N 16 47N O6 O6 O 0 1 N N N 18.811 -5.147 20.751 5.480 1.421 -1.319 O6 47N 17 47N O5 O5 O 0 1 N N N 17.940 -3.187 19.121 3.733 -0.528 -0.129 O5 47N 18 47N C1 C1 C 0 1 N N R 16.815 -2.429 18.480 2.786 -1.592 -0.242 C1 47N 19 47N O1 O1 O 0 1 N N N 16.961 -1.081 18.824 3.359 -2.796 0.269 O1 47N 20 47N C2 C2 C 0 1 N N R 16.914 -2.493 16.937 1.530 -1.242 0.561 C2 47N 21 47N O2 O2 O 0 1 N N N 15.859 -1.745 16.318 0.558 -2.278 0.403 O2 47N 22 47N HAG HAG H 0 1 N N N 16.984 -3.454 12.365 -1.670 2.005 2.019 HAG 47N 23 47N HAB HAB H 0 1 N N N 14.800 -4.266 12.382 -2.399 -0.258 2.255 HAB 47N 24 47N HAC HAC H 0 1 N N N 16.007 -6.738 12.355 -4.724 0.058 1.391 HAC 47N 25 47N HAA HAA H 0 1 N N N 15.307 -2.934 14.172 -1.357 -1.128 0.241 HAA 47N 26 47N HAD HAD H 0 1 N N N 16.628 -6.247 14.873 -3.765 1.876 -0.346 HAD 47N 27 47N HAI HAI H 0 1 N N N 15.812 -8.415 15.440 -5.466 1.295 -1.917 HAI 47N 28 47N HAE HAE H 0 1 N N N 14.303 -6.467 16.206 -3.090 0.389 -2.534 HAE 47N 29 47N HAF1 HAF1 H 0 0 N N N 12.587 -5.577 14.169 -2.215 -1.851 -1.130 HAF1 47N 30 47N HAF2 HAF2 H 0 0 N N N 12.792 -7.316 14.568 -3.842 -1.793 -1.865 HAF2 47N 31 47N H3 H3 H 0 1 N N N 15.852 -4.358 16.813 0.650 -0.032 -0.994 H3 47N 32 47N H4 H4 H 0 1 N N N 17.833 -5.805 16.876 1.649 2.099 -0.266 H4 47N 33 47N H2 H2 H 0 1 N N N 17.891 -2.091 16.632 1.788 -1.142 1.615 H2 47N 34 47N HA HA H 0 1 N N N 19.950 -4.763 17.025 3.062 2.037 1.659 HA 47N 35 47N H5 H5 H 0 1 N N N 16.944 -5.028 18.993 3.008 0.614 -1.692 H5 47N 36 47N H61C H61C H 0 0 N N N 19.017 -6.406 19.108 3.986 2.749 -0.796 H61C 47N 37 47N H62C H62C H 0 0 N N N 20.017 -4.914 19.072 4.692 1.821 0.549 H62C 47N 38 47N H6 H6 H 0 1 N N N 19.489 -5.589 21.249 6.217 2.045 -1.275 H6 47N 39 47N H1 H1 H 0 1 N N N 15.846 -2.834 18.807 2.520 -1.732 -1.290 H1 47N 40 47N HB HB H 0 1 N N N 16.260 -0.575 18.430 4.160 -3.078 -0.193 HB 47N 41 47N HC HC H 0 1 N N N 15.906 -0.838 16.598 0.855 -3.146 0.709 HC 47N 42 # 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 47N OAG CAB SING N N 1 47N CAB CAC SING N N 2 47N CAB CAA SING N N 3 47N CAC CAD SING N N 4 47N CAC OAH SING N N 5 47N CAD OAI SING N N 6 47N CAD CAE SING N N 7 47N OAH CAF SING N N 8 47N CAF CAE SING N N 9 47N CAE OAJ SING N N 10 47N OAJ CAA SING N N 11 47N CAA O3 SING N N 12 47N O3 C3 SING N N 13 47N C3 C4 SING N N 14 47N C3 C2 SING N N 15 47N C4 O4 SING N N 16 47N C4 C5 SING N N 17 47N C5 C6 SING N N 18 47N C5 O5 SING N N 19 47N C6 O6 SING N N 20 47N O5 C1 SING N N 21 47N C1 O1 SING N N 22 47N C1 C2 SING N N 23 47N C2 O2 SING N N 24 47N OAG HAG SING N N 25 47N CAB HAB SING N N 26 47N CAC HAC SING N N 27 47N CAA HAA SING N N 28 47N CAD HAD SING N N 29 47N OAI HAI SING N N 30 47N CAE HAE SING N N 31 47N CAF HAF1 SING N N 32 47N CAF HAF2 SING N N 33 47N C3 H3 SING N N 34 47N C4 H4 SING N N 35 47N C2 H2 SING N N 36 47N O4 HA SING N N 37 47N C5 H5 SING N N 38 47N C6 H61C SING N N 39 47N C6 H62C SING N N 40 47N O6 H6 SING N N 41 47N C1 H1 SING N N 42 47N O1 HB SING N N 43 47N O2 HC 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 47N SMILES ACDLabs 12.01 "O(C2OC1C(O)C(OC1)C2O)C3C(O)C(OC(O)C3O)CO" 47N InChI InChI 1.03 "InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+,11-,12+/m1/s1" 47N InChIKey InChI 1.03 JWMBOBQNPBCYER-AHBMTURSSA-N 47N SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O)[C@@H]2O)[C@H]1O" 47N SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O[CH]2O[CH]3CO[CH]([CH]3O)[CH]2O)[CH]1O" 47N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O" 47N SMILES "OpenEye OEToolkits" 1.9.2 "C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)O)CO)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 47N "SYSTEMATIC NAME" ACDLabs 12.01 "3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-beta-D-galactopyranose" 47N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3R,4S,5S,6R)-4-[[(1S,3S,4S,5R,8R)-4,8-bis(oxidanyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-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 47N "Create component" 2012-02-21 EBI 47N "Modify descriptor" 2014-09-05 RCSB #