data_SNW # _chem_comp.id SNW _chem_comp.name Deoxyfructosylglutamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms santhopine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 308.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNW _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 5L9M _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 SNW OAB O1 O 0 1 N N N 13.982 63.857 -11.750 -2.993 -1.939 -0.627 OAB SNW 1 SNW CAF C1 C 0 1 N N S 15.230 63.874 -12.401 -2.812 -0.525 -0.538 CAF SNW 2 SNW CAG C2 C 0 1 N N R 15.383 63.047 -13.556 -4.010 0.100 0.184 CAG SNW 3 SNW OAC O2 O 0 1 N N N 14.877 61.703 -13.308 -5.196 -0.116 -0.583 OAC SNW 4 SNW CAH C3 C 0 1 N N R 16.683 63.011 -14.111 -3.769 1.604 0.343 CAH SNW 5 SNW OAI O3 O 0 1 N N N 17.526 62.137 -13.401 -3.688 2.213 -0.947 OAI SNW 6 SNW CAO C4 C 0 1 N N N 17.326 64.380 -14.237 -2.456 1.826 1.097 CAO SNW 7 SNW OAN O4 O 0 1 N N N 17.104 65.152 -13.095 -1.388 1.194 0.388 OAN SNW 8 SNW CAM C5 C 0 1 N N R 15.804 65.258 -12.633 -1.535 -0.221 0.249 CAM SNW 9 SNW OAQ O5 O 0 1 N N N 15.021 65.862 -13.493 -1.621 -0.820 1.543 OAQ SNW 10 SNW CAL C6 C 0 1 N N N 15.867 66.082 -11.385 -0.326 -0.788 -0.497 CAL SNW 11 SNW N N1 N 0 1 N N N 16.571 67.334 -11.517 0.899 -0.495 0.260 N SNW 12 SNW CA C7 C 0 1 N N S 16.438 68.228 -10.396 2.083 -1.027 -0.428 CA SNW 13 SNW C C8 C 0 1 N N N 15.182 69.018 -10.539 2.274 -2.474 -0.053 C SNW 14 SNW O O6 O 0 1 N N N 14.468 68.894 -11.531 1.504 -3.007 0.709 O SNW 15 SNW CB C9 C 0 1 N N N 17.605 69.214 -10.383 3.317 -0.224 -0.012 CB SNW 16 SNW CG C10 C 0 1 N N N 17.724 70.135 -11.548 3.177 1.218 -0.503 CG SNW 17 SNW CD C11 C 0 1 N N N 18.972 70.984 -11.622 4.393 2.009 -0.094 CD SNW 18 SNW OE1 O7 O 0 1 N N N 19.584 71.257 -10.625 5.284 1.472 0.530 OE1 SNW 19 SNW NE2 N2 N 0 1 N N N 19.441 71.432 -12.856 4.490 3.313 -0.420 NE2 SNW 20 SNW OXT O8 O 0 1 N N N 14.902 69.814 -9.663 3.302 -3.169 -0.566 OXT SNW 21 SNW H1 H1 H 0 1 N N N 14.006 64.443 -11.003 -3.786 -2.205 -1.113 H1 SNW 22 SNW H2 H2 H 0 1 N N N 15.923 63.436 -11.667 -2.731 -0.104 -1.540 H2 SNW 23 SNW H3 H3 H 0 1 N N N 14.728 63.476 -14.329 -4.123 -0.359 1.167 H3 SNW 24 SNW H4 H4 H 0 1 N N N 14.004 61.756 -12.936 -5.996 0.254 -0.184 H4 SNW 25 SNW H5 H5 H 0 1 N N N 16.591 62.621 -15.135 -4.592 2.047 0.904 H5 SNW 26 SNW H6 H6 H 0 1 N N N 17.112 61.285 -13.330 -3.536 3.168 -0.923 H6 SNW 27 SNW H7 H7 H 0 1 N N N 18.409 64.255 -14.380 -2.258 2.895 1.176 H7 SNW 28 SNW H8 H8 H 0 1 N N N 16.898 64.898 -15.108 -2.533 1.396 2.096 H8 SNW 29 SNW H9 H9 H 0 1 N N N 14.141 65.914 -13.139 -0.845 -0.668 2.100 H9 SNW 30 SNW H10 H10 H 0 1 N N N 14.837 66.301 -11.068 -0.438 -1.867 -0.603 H10 SNW 31 SNW H11 H11 H 0 1 N N N 16.370 65.487 -10.608 -0.261 -0.331 -1.484 H11 SNW 32 SNW H12 H12 H 0 1 N N N 17.543 67.132 -11.639 0.992 0.495 0.427 H12 SNW 33 SNW H14 H14 H 0 1 N N N 16.423 67.666 -9.450 1.943 -0.946 -1.506 H14 SNW 34 SNW H15 H15 H 0 1 N N N 18.534 68.628 -10.327 3.406 -0.231 1.074 H15 SNW 35 SNW H16 H16 H 0 1 N N N 16.860 70.815 -11.524 3.088 1.225 -1.589 H16 SNW 36 SNW H17 H17 H 0 1 N N N 20.279 71.975 -12.905 3.777 3.743 -0.918 H17 SNW 37 SNW H18 H18 H 0 1 N N N 18.939 71.210 -13.692 5.273 3.822 -0.156 H18 SNW 38 SNW H19 H19 H 0 1 N N N 14.099 70.267 -9.891 3.383 -4.094 -0.296 H19 SNW 39 SNW H13 H13 H 0 1 N N N 17.507 69.833 -9.479 4.207 -0.673 -0.453 H13 SNW 40 SNW H20 H20 H 0 1 N N N 17.683 69.523 -12.461 2.286 1.667 -0.063 H20 SNW 41 # # 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 SNW CAO CAH SING N N 1 SNW CAO OAN SING N N 2 SNW CAH CAG SING N N 3 SNW CAH OAI SING N N 4 SNW CAG OAC SING N N 5 SNW CAG CAF SING N N 6 SNW OAQ CAM SING N N 7 SNW OAN CAM SING N N 8 SNW NE2 CD SING N N 9 SNW CAM CAF SING N N 10 SNW CAM CAL SING N N 11 SNW CAF OAB SING N N 12 SNW CD CG SING N N 13 SNW CD OE1 DOUB N N 14 SNW CG CB SING N N 15 SNW O C DOUB N N 16 SNW N CAL SING N N 17 SNW N CA SING N N 18 SNW C CA SING N N 19 SNW C OXT SING N N 20 SNW CA CB SING N N 21 SNW OAB H1 SING N N 22 SNW CAF H2 SING N N 23 SNW CAG H3 SING N N 24 SNW OAC H4 SING N N 25 SNW CAH H5 SING N N 26 SNW OAI H6 SING N N 27 SNW CAO H7 SING N N 28 SNW CAO H8 SING N N 29 SNW OAQ H9 SING N N 30 SNW CAL H10 SING N N 31 SNW CAL H11 SING N N 32 SNW N H12 SING N N 33 SNW CA H14 SING N N 34 SNW CB H15 SING N N 35 SNW CG H16 SING N N 36 SNW NE2 H17 SING N N 37 SNW NE2 H18 SING N N 38 SNW OXT H19 SING N N 39 SNW CB H13 SING N N 40 SNW CG H20 SING N N 41 # # 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 SNW InChI InChI 1.03 "InChI=1S/C11H20N2O8/c12-7(15)2-1-5(10(18)19)13-4-11(20)9(17)8(16)6(14)3-21-11/h5-6,8-9,13-14,16-17,20H,1-4H2,(H2,12,15)(H,18,19)/t5-,6+,8+,9-,11+/m0/s1" SNW InChIKey InChI 1.03 SNIATPDKUZZXAT-VISRLPHGSA-N SNW SMILES_CANONICAL CACTVS 3.385 "NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O" SNW SMILES CACTVS 3.385 "NC(=O)CC[CH](NC[C]1(O)OC[CH](O)[CH](O)[CH]1O)C(O)=O" SNW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCC(=O)N)C(=O)O)O)O)O)O" SNW SMILES "OpenEye OEToolkits" 2.0.5 "C1C(C(C(C(O1)(CNC(CCC(=O)N)C(=O)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id SNW _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})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrakis(oxidanyl)oxan-2-yl]methylamino]pentanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNW "Create component" 2016-06-12 EBI SNW "Initial release" 2016-09-21 RCSB SNW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SNW _pdbx_chem_comp_synonyms.name santhopine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##