data_KPM # _chem_comp.id KPM _chem_comp.name "2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 N2 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-06 _chem_comp.pdbx_modified_date 2018-03-16 _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 494.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPM _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 6BT4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 KPM C1 C1 C 0 1 N N N -9.802 -31.845 -24.048 6.639 -2.912 -1.776 C1 KPM 1 KPM C2 C2 C 0 1 N N N -9.213 -30.756 -24.896 5.714 -2.333 -0.737 C2 KPM 2 KPM O1 O1 O 0 1 N N N -7.999 -30.638 -25.060 5.727 -2.767 0.395 O1 KPM 3 KPM N1 N1 N 0 1 N N N -10.087 -29.922 -25.462 4.872 -1.334 -1.066 N1 KPM 4 KPM C3 C3 C 0 1 N N R -9.689 -28.853 -26.361 3.973 -0.771 -0.056 C3 KPM 5 KPM C4 C4 C 0 1 N N R -10.186 -29.129 -27.777 4.707 0.315 0.735 C4 KPM 6 KPM O2 O2 O 0 1 N N N -9.667 -30.357 -28.218 5.815 -0.265 1.425 O2 KPM 7 KPM O3 O3 O 0 1 N N N -9.782 -28.070 -28.641 3.811 0.902 1.680 O3 KPM 8 KPM C5 C5 C 0 1 N N R -10.325 -26.797 -28.262 2.674 1.537 1.090 C5 KPM 9 KPM C6 C6 C 0 1 N N N -9.905 -25.817 -29.330 1.805 2.151 2.190 C6 KPM 10 KPM O4 O4 O 0 1 N N N -10.253 -26.288 -30.623 2.530 3.196 2.842 O4 KPM 11 KPM C7 C7 C 0 1 N N S -9.831 -26.428 -26.870 1.858 0.500 0.314 C7 KPM 12 KPM O5 O5 O 0 1 N N N -10.434 -25.178 -26.496 0.753 1.142 -0.324 O5 KPM 13 KPM C8 C8 C 0 1 N N S -9.669 -24.236 -25.785 -0.483 1.009 0.380 C8 KPM 14 KPM O6 O6 O 0 1 N N N -9.911 -24.384 -24.399 -0.924 -0.351 0.312 O6 KPM 15 KPM C9 C9 C 0 1 N N R -9.270 -23.365 -23.621 -2.149 -0.584 1.004 C9 KPM 16 KPM C10 C10 C 0 1 N N N -9.595 -23.568 -22.162 -2.549 -2.058 0.942 C10 KPM 17 KPM O7 O7 O 0 1 N N N -9.074 -22.482 -21.381 -3.833 -2.203 1.562 O7 KPM 18 KPM C11 C11 C 0 1 N N S -9.464 -21.198 -21.836 -4.861 -1.398 0.983 C11 KPM 19 KPM C12 C12 C 0 1 N N N -8.639 -20.190 -21.059 -6.160 -1.591 1.770 C12 KPM 20 KPM O8 O8 O 0 1 N N N -9.150 -21.017 -23.200 -4.486 -0.017 1.022 O8 KPM 21 KPM C13 C13 C 0 1 N N S -9.774 -21.994 -24.042 -3.257 0.248 0.346 C13 KPM 22 KPM C14 C14 C 0 1 N N R -9.449 -21.694 -25.497 -2.882 1.727 0.444 C14 KPM 23 KPM O9 O9 O 0 1 N N N -10.061 -20.468 -25.890 -3.881 2.520 -0.201 O9 KPM 24 KPM C15 C15 C 0 1 N N S -10.103 -22.848 -26.254 -1.529 1.930 -0.250 C15 KPM 25 KPM N2 N2 N 0 1 N N N -11.550 -22.734 -26.206 -1.659 1.617 -1.675 N2 KPM 26 KPM C16 C16 C 0 1 N N N -12.339 -22.972 -27.255 -0.817 2.175 -2.567 C16 KPM 27 KPM C17 C17 C 0 1 N N N -13.810 -23.054 -26.964 -0.952 1.854 -4.033 C17 KPM 28 KPM O10 O10 O 0 1 N N N -11.889 -23.133 -28.385 0.048 2.937 -2.190 O10 KPM 29 KPM C18 C18 C 0 1 N N N -10.963 -20.829 -21.686 -5.078 -1.817 -0.448 C18 KPM 30 KPM O11 O11 O 0 1 N N N -11.669 -21.553 -20.859 -5.547 -3.044 -0.725 O11 KPM 31 KPM O12 O12 O 0 1 N N N -11.432 -19.891 -22.323 -4.828 -1.049 -1.347 O12 KPM 32 KPM C19 C19 C 0 1 N N R -10.215 -27.505 -25.864 2.752 -0.153 -0.745 C19 KPM 33 KPM O13 O13 O 0 1 N N N -9.633 -27.224 -24.594 2.019 -1.174 -1.425 O13 KPM 34 KPM H1 H1 H 0 1 N N N -8.994 -32.467 -23.636 7.239 -3.704 -1.328 H1 KPM 35 KPM H2 H2 H 0 1 N N N -10.377 -31.397 -23.224 6.052 -3.322 -2.598 H2 KPM 36 KPM H3 H3 H 0 1 N N N -10.467 -32.469 -24.663 7.296 -2.129 -2.155 H3 KPM 37 KPM H4 H4 H 0 1 N N N -11.059 -30.038 -25.258 4.862 -0.987 -1.972 H4 KPM 38 KPM H5 H5 H 0 1 N N N -8.591 -28.800 -26.390 3.648 -1.560 0.622 H5 KPM 39 KPM H6 H6 H 0 1 N N N -11.285 -29.179 -27.749 5.067 1.083 0.050 H6 KPM 40 KPM H7 H7 H 0 1 N N N -9.947 -31.049 -27.630 6.327 0.366 1.948 H7 KPM 41 KPM H8 H8 H 0 1 N N N -11.424 -26.851 -28.242 3.007 2.320 0.410 H8 KPM 42 KPM H9 H9 H 0 1 N N N -8.815 -25.677 -29.280 0.896 2.559 1.749 H9 KPM 43 KPM H10 H10 H 0 1 N N N -10.407 -24.855 -29.151 1.542 1.382 2.917 H10 KPM 44 KPM H11 H11 H 0 1 N N N -9.979 -25.655 -31.276 2.039 3.631 3.552 H11 KPM 45 KPM H12 H12 H 0 1 N N N -8.736 -26.331 -26.892 1.490 -0.262 1.001 H12 KPM 46 KPM H13 H13 H 0 1 N N N -8.599 -24.365 -26.003 -0.337 1.289 1.423 H13 KPM 47 KPM H14 H14 H 0 1 N N N -8.180 -23.407 -23.760 -2.040 -0.281 2.045 H14 KPM 48 KPM H15 H15 H 0 1 N N N -10.687 -23.615 -22.036 -2.605 -2.380 -0.098 H15 KPM 49 KPM H16 H16 H 0 1 N N N -9.146 -24.511 -21.818 -1.814 -2.661 1.474 H16 KPM 50 KPM H17 H17 H 0 1 N N N -8.850 -20.293 -19.984 -6.451 -2.641 1.737 H17 KPM 51 KPM H18 H18 H 0 1 N N N -7.570 -20.373 -21.241 -6.005 -1.289 2.805 H18 KPM 52 KPM H19 H19 H 0 1 N N N -8.898 -19.173 -21.388 -6.947 -0.982 1.327 H19 KPM 53 KPM H20 H20 H 0 1 N N N -10.866 -21.962 -23.909 -3.351 -0.035 -0.702 H20 KPM 54 KPM H21 H21 H 0 1 N N N -8.361 -21.688 -25.661 -2.804 2.016 1.492 H21 KPM 55 KPM H22 H22 H 0 1 N N N -9.657 -19.747 -25.421 -3.704 3.470 -0.176 H22 KPM 56 KPM H23 H23 H 0 1 N N N -9.794 -22.756 -27.306 -1.215 2.968 -0.133 H23 KPM 57 KPM H24 H24 H 0 1 N N N -11.976 -22.463 -25.343 -2.352 1.008 -1.976 H24 KPM 58 KPM H25 H25 H 0 1 N N N -14.357 -23.270 -27.894 -1.630 2.567 -4.501 H25 KPM 59 KPM H26 H26 H 0 1 N N N -13.995 -23.857 -26.235 0.027 1.916 -4.510 H26 KPM 60 KPM H27 H27 H 0 1 N N N -14.156 -22.095 -26.550 -1.349 0.845 -4.149 H27 KPM 61 KPM H28 H28 H 0 1 N N N -12.564 -21.235 -20.844 -5.669 -3.267 -1.658 H28 KPM 62 KPM H29 H29 H 0 1 N N N -11.311 -27.553 -25.785 3.080 0.601 -1.460 H29 KPM 63 KPM H30 H30 H 0 1 N N N -9.879 -27.902 -23.975 2.527 -1.635 -2.107 H30 KPM 64 # 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 KPM O4 C6 SING N N 1 KPM C6 C5 SING N N 2 KPM O3 C5 SING N N 3 KPM O3 C4 SING N N 4 KPM O10 C16 DOUB N N 5 KPM C5 C7 SING N N 6 KPM O2 C4 SING N N 7 KPM C4 C3 SING N N 8 KPM C16 C17 SING N N 9 KPM C16 N2 SING N N 10 KPM C7 O5 SING N N 11 KPM C7 C19 SING N N 12 KPM O5 C8 SING N N 13 KPM C3 C19 SING N N 14 KPM C3 N1 SING N N 15 KPM C15 N2 SING N N 16 KPM C15 C8 SING N N 17 KPM C15 C14 SING N N 18 KPM O9 C14 SING N N 19 KPM C19 O13 SING N N 20 KPM C8 O6 SING N N 21 KPM C14 C13 SING N N 22 KPM N1 C2 SING N N 23 KPM O1 C2 DOUB N N 24 KPM C2 C1 SING N N 25 KPM O6 C9 SING N N 26 KPM C13 C9 SING N N 27 KPM C13 O8 SING N N 28 KPM C9 C10 SING N N 29 KPM O8 C11 SING N N 30 KPM O12 C18 DOUB N N 31 KPM C10 O7 SING N N 32 KPM C11 C18 SING N N 33 KPM C11 O7 SING N N 34 KPM C11 C12 SING N N 35 KPM C18 O11 SING N N 36 KPM C1 H1 SING N N 37 KPM C1 H2 SING N N 38 KPM C1 H3 SING N N 39 KPM N1 H4 SING N N 40 KPM C3 H5 SING N N 41 KPM C4 H6 SING N N 42 KPM O2 H7 SING N N 43 KPM C5 H8 SING N N 44 KPM C6 H9 SING N N 45 KPM C6 H10 SING N N 46 KPM O4 H11 SING N N 47 KPM C7 H12 SING N N 48 KPM C8 H13 SING N N 49 KPM C9 H14 SING N N 50 KPM C10 H15 SING N N 51 KPM C10 H16 SING N N 52 KPM C12 H17 SING N N 53 KPM C12 H18 SING N N 54 KPM C12 H19 SING N N 55 KPM C13 H20 SING N N 56 KPM C14 H21 SING N N 57 KPM O9 H22 SING N N 58 KPM C15 H23 SING N N 59 KPM N2 H24 SING N N 60 KPM C17 H25 SING N N 61 KPM C17 H26 SING N N 62 KPM C17 H27 SING N N 63 KPM O11 H28 SING N N 64 KPM C19 H29 SING N N 65 KPM O13 H30 SING N N 66 # 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 KPM SMILES ACDLabs 12.01 "CC(=O)NC1C(C(C(OC1O)CO)OC3OC2COC(C(O)=O)(C)OC2C(O)C3NC(C)=O)O" KPM InChI InChI 1.03 "InChI=1S/C19H30N2O13/c1-6(23)20-10-12(25)14(8(4-22)31-16(10)27)33-17-11(21-7(2)24)13(26)15-9(32-17)5-30-19(3,34-15)18(28)29/h8-17,22,25-27H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,28,29)/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,19+/m1/s1" KPM InChIKey InChI 1.03 ZDEWQEOMIIQXJL-JRZDJGMASA-N KPM SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O" KPM SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O)[CH]2NC(C)=O)C(O)=O)[CH]1O" KPM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@H]3[C@H](O2)CO[C@](O3)(C)C(=O)O)O)NC(=O)C)O" KPM SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C3C(O2)COC(O3)(C)C(=O)O)O)NC(=O)C)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 KPM "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose" KPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{a}~{R},6~{S},7~{S},8~{R},8~{a}~{S})-7-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-2-methyl-8-oxidanyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic 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 KPM "Create component" 2017-12-06 RCSB KPM "Initial release" 2018-03-21 RCSB #