data_PRDCC_900094 # _chem_comp.id PRD_900094 _chem_comp.name "HEPARIN DISACCHARIDE III-S" _chem_comp.type saccharide _chem_comp.formula "C12 H16 N O16 S2" _chem_comp.pdbx_release_status REF_ONLY _chem_comp.formula_weight 494.383 _chem_comp.pdbx_type ? _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date ? _chem_comp.pdbx_modified_date ? _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag ? _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag ? _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_pcm ? _chem_comp.pdbx_processing_site ? # 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 _chem_comp_atom.pdbx_residue_numbering _chem_comp_atom.pdbx_ref_id _chem_comp_atom.pdbx_polymer_type _chem_comp_atom.pdbx_component_id _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag PRD_900094 C10 C10 C 0 1 N N S 18.088 7.539 31.929 -3.166 1.368 -1.103 C1 GNS 1 1 1 polymer 1 ? ? ? PRD_900094 C8 C8 C 0 1 N N R 18.096 6.315 32.880 -3.116 0.274 -0.034 C2 GNS 2 1 1 polymer 1 ? ? ? PRD_900094 N14 N14 N 0 1 N N N 17.113 5.344 32.421 -4.213 0.468 0.918 N GNS 3 1 1 polymer 1 ? ? ? PRD_900094 S20 S20 S 0 1 N N N 17.497 3.745 32.461 -5.639 -0.349 0.714 S1 GNS 4 1 1 polymer 1 ? ? ? PRD_900094 O28 O28 O 0 1 N N N 17.757 3.342 33.804 -5.333 -1.760 0.885 O1S GNS 5 1 1 polymer 1 ? ? ? PRD_900094 O29 O29 O 0 1 N N N 16.402 2.992 31.956 -6.547 0.148 1.737 O2S GNS 6 1 1 polymer 1 ? ? ? PRD_900094 O30 O30 O -1 1 N N N 18.850 3.490 31.534 -6.100 -0.042 -0.631 O3S GNS 7 1 1 polymer 1 ? ? ? PRD_900094 C4 C4 C 0 1 N N R 17.762 6.780 34.314 -1.774 0.357 0.704 C3 GNS 8 1 1 polymer 1 ? ? ? PRD_900094 O9 O9 O 0 1 N N N 17.748 5.675 35.230 -1.652 -0.747 1.602 O3 GNS 9 1 1 polymer 1 ? ? ? PRD_900094 C1 C1 C 0 1 N N S 18.805 7.800 34.808 -0.644 0.312 -0.331 C4 GNS 10 1 1 polymer 1 ? ? ? PRD_900094 C2 C2 C 0 1 N N R 18.826 8.998 33.752 -0.880 1.404 -1.376 C5 GNS 11 1 1 polymer 1 ? ? ? PRD_900094 O5 O5 O 0 1 N N N 19.057 8.547 32.376 -2.116 1.169 -2.048 O5 GNS 12 1 1 polymer 1 ? ? ? PRD_900094 C6 C6 C 0 1 N N N 19.889 10.059 34.142 0.262 1.389 -2.394 C6 GNS 13 1 1 polymer 1 ? ? ? PRD_900094 O11 O11 O 0 1 N N N 21.226 9.567 33.941 0.108 2.485 -3.298 O6 GNS 14 1 1 polymer 1 ? ? ? PRD_900094 O3 O3 O 0 1 N N N 18.597 8.289 36.147 0.609 0.535 0.320 O4 GNS 15 1 1 polymer 1 ? ? ? PRD_900094 O15 O15 O 0 1 N N N 16.757 8.119 31.881 -3.009 2.645 -0.481 O1 GNS 16 1 1 polymer 1 ? ? ? PRD_900094 S26 S26 S 0 1 N N N 14.238 8.224 37.867 4.140 1.833 1.095 S UAP 17 2 1 polymer 1 ? ? ? PRD_900094 C7 C7 C 0 1 N N R 17.264 8.909 36.402 1.544 -0.376 -0.261 C1 UAP 18 2 1 polymer 1 ? ? ? PRD_900094 C12 C12 C 0 1 N N R 16.733 8.584 37.851 2.962 -0.022 0.208 C2 UAP 19 2 1 polymer 1 ? ? ? PRD_900094 O18 O18 O 0 1 N N N 15.431 9.210 38.018 3.222 1.364 -0.025 O2 UAP 20 2 1 polymer 1 ? ? ? PRD_900094 C17 C17 C 0 1 N N S 17.716 9.228 38.919 3.942 -0.881 -0.605 C3 UAP 21 2 1 polymer 1 ? ? ? PRD_900094 O25 O25 O 0 1 N N N 18.823 8.342 39.137 5.214 -0.909 0.044 O3 UAP 22 2 1 polymer 1 ? ? ? PRD_900094 C24 C24 C 0 1 N N N 18.259 10.614 38.497 3.382 -2.278 -0.691 C4 UAP 23 2 1 polymer 1 ? ? ? PRD_900094 C19 C19 C 0 1 N N N 18.063 11.117 37.234 2.143 -2.564 -0.336 C5 UAP 24 2 1 polymer 1 ? ? ? PRD_900094 O13 O13 O 0 1 N N N 17.366 10.387 36.287 1.231 -1.703 0.149 O5 UAP 25 2 1 polymer 1 ? ? ? PRD_900094 C27 C27 C 0 1 N N N 18.575 12.445 36.844 1.717 -3.965 -0.486 C6 UAP 26 2 1 polymer 1 ? ? ? PRD_900094 O31 O31 O 0 1 N N N 13.036 8.967 38.059 5.460 1.301 0.794 O1S UAP 27 2 1 polymer 1 ? ? ? PRD_900094 O32 O32 O 0 1 N N N 14.209 7.648 36.548 4.111 3.287 1.068 O2S UAP 28 2 1 polymer 1 ? ? ? PRD_900094 O33 O33 O -1 1 N N N 14.315 7.026 39.013 3.594 1.291 2.329 O3S UAP 29 2 1 polymer 1 ? ? ? PRD_900094 O34 O34 O -1 1 N N N 18.221 12.931 35.793 0.581 -4.296 -0.175 O61 UAP 30 2 1 polymer 1 ? ? ? PRD_900094 O35 O35 O 0 1 N N N 19.452 13.159 37.661 2.500 -4.799 -0.921 O62 UAP 31 2 1 polymer 1 ? ? ? PRD_900094 H10 H10 H 0 1 N N N 18.378 7.197 30.908 -4.127 1.330 -1.615 H1 GNS 32 1 1 polymer 1 ? ? ? PRD_900094 H8 H8 H 0 1 N N N 19.104 5.838 32.880 -3.212 -0.703 -0.507 H2 GNS 33 1 1 polymer 1 ? ? ? PRD_900094 H14 H14 H 0 1 N N N 16.825 5.590 31.474 -4.104 1.074 1.667 HN GNS 34 1 1 polymer 1 ? ? ? PRD_900094 H4 H4 H 0 1 N N N 16.751 7.248 34.280 -1.722 1.291 1.263 H3 GNS 35 1 1 polymer 1 ? ? ? PRD_900094 HO9 HO9 H 0 1 N N N 17.105 5.046 34.925 -2.389 -0.684 2.225 HO3 GNS 36 1 1 polymer 1 ? ? ? PRD_900094 H1 H1 H 0 1 N N N 19.789 7.280 34.872 -0.633 -0.664 -0.816 H4 GNS 37 1 1 polymer 1 ? ? ? PRD_900094 H2 H2 H 0 1 N N N 17.810 9.456 33.784 -0.915 2.375 -0.884 H5 GNS 38 1 1 polymer 1 ? ? ? PRD_900094 H61 1H6 H 0 1 N N N 19.740 10.420 35.187 0.240 0.453 -2.951 H61 GNS 39 1 1 polymer 1 ? ? ? PRD_900094 H62 2H6 H 0 1 N N N 19.723 11.020 33.602 1.215 1.480 -1.872 H62 GNS 40 1 1 polymer 1 ? ? ? PRD_900094 H11 H11 H 0 1 N N N 21.877 10.217 34.180 0.847 2.439 -3.921 H6O GNS 41 1 1 polymer 1 ? ? ? PRD_900094 H15 H15 H 0 1 N N N 16.130 7.467 31.592 -3.051 3.306 -1.186 HO1 GNS 42 1 1 polymer 1 ? ? ? PRD_900094 H7 H7 H 0 1 N N N 16.560 8.489 35.647 1.492 -0.308 -1.347 H1 UAP 43 2 1 polymer 1 ? ? ? PRD_900094 H12 H12 H 0 1 N N N 16.669 7.480 37.990 3.066 -0.245 1.269 H2 UAP 44 2 1 polymer 1 ? ? ? PRD_900094 H17 H17 H 0 1 N N N 17.124 9.378 39.852 4.049 -0.465 -1.607 H3 UAP 45 2 1 polymer 1 ? ? ? PRD_900094 H25 H25 H 0 1 N N N 19.411 8.727 39.776 5.788 -1.474 -0.490 HO3 UAP 46 2 1 polymer 1 ? ? ? PRD_900094 H24 H24 H 0 1 N N N 18.831 11.297 39.148 4.018 -3.072 -1.054 H4 UAP 47 2 1 polymer 1 ? ? ? # 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 PRD_900094 C1 C2 SING N N 1 PRD_900094 C1 O3 SING N N 2 PRD_900094 C1 C4 SING N N 3 PRD_900094 C1 H1 SING N N 4 PRD_900094 C2 O5 SING N N 5 PRD_900094 C2 C6 SING N N 6 PRD_900094 C2 H2 SING N N 7 PRD_900094 O3 C7 SING N N 8 PRD_900094 C4 C8 SING N N 9 PRD_900094 C4 O9 SING N N 10 PRD_900094 C4 H4 SING N N 11 PRD_900094 O5 C10 SING N N 12 PRD_900094 C6 O11 SING N N 13 PRD_900094 C6 H61 SING N N 14 PRD_900094 C6 H62 SING N N 15 PRD_900094 C7 C12 SING N N 16 PRD_900094 C7 O13 SING N N 17 PRD_900094 C7 H7 SING N N 18 PRD_900094 C8 C10 SING N N 19 PRD_900094 C8 N14 SING N N 20 PRD_900094 C8 H8 SING N N 21 PRD_900094 O9 HO9 SING N N 22 PRD_900094 C10 O15 SING N N 23 PRD_900094 C10 H10 SING N N 24 PRD_900094 O11 H11 SING N N 25 PRD_900094 C12 C17 SING N N 26 PRD_900094 C12 O18 SING N N 27 PRD_900094 C12 H12 SING N N 28 PRD_900094 O13 C19 SING N N 29 PRD_900094 N14 S20 SING N N 30 PRD_900094 N14 H14 SING N N 31 PRD_900094 O15 H15 SING N N 32 PRD_900094 C17 C24 SING N N 33 PRD_900094 C17 O25 SING N N 34 PRD_900094 C17 H17 SING N N 35 PRD_900094 O18 S26 SING N N 36 PRD_900094 C19 C24 DOUB N N 37 PRD_900094 C19 C27 SING N N 38 PRD_900094 S20 O28 DOUB N N 39 PRD_900094 S20 O29 DOUB N N 40 PRD_900094 S20 O30 SING N N 41 PRD_900094 C24 H24 SING N N 42 PRD_900094 O25 H25 SING N N 43 PRD_900094 S26 O31 DOUB N N 44 PRD_900094 S26 O32 DOUB N N 45 PRD_900094 S26 O33 SING N N 46 PRD_900094 C27 O34 SING N N 47 PRD_900094 C27 O35 DOUB 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 PRD_900094 SMILES ACDLabs 10.04 "[O-]S(=O)(=O)OC2C(O)C=C(OC2OC1C(OC(O)C(NS([O-])(=O)=O)C1O)CO)C([O-])=O" PRD_900094 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@H](N[S]([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O" PRD_900094 SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](N[S]([O-])(=O)=O)[CH](O)[CH]1O[CH]2OC(=C[CH](O)[CH]2O[S]([O-])(=O)=O)C([O-])=O" PRD_900094 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-]" PRD_900094 SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-]" PRD_900094 InChI InChI 1.03 ;InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5- 9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 ; PRD_900094 InChIKey InChI 1.03 GSYQGRODWXMUOO-GYBHJADLSA-K # 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 PRD_900094 "SYSTEMATIC NAME" ACDLabs 10.04 ;(2R,3R,4S)-2-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)tetrahydro-2H-pyran-3-yl]oxy}-4-hydro xy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate (non-preferred name) ; PRD_900094 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;(4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxy -5,6-dihydro-4H-pyran-2-carboxylate ; #