data_P8J # _chem_comp.id P8J _chem_comp.name "methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 N3 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-06 _chem_comp.pdbx_modified_date 2020-04-24 _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 437.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P8J _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 6Q17 _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 P8J C2 C1 C 0 1 Y N N -21.447 -10.465 2.402 -0.986 0.185 -0.449 C2 P8J 1 P8J C3 C2 C 0 1 N N N -22.658 -12.720 2.325 1.175 -0.117 -1.785 C3 P8J 2 P8J C4 C3 C 0 1 N N N -20.180 -5.497 0.302 -5.831 -2.237 1.523 C4 P8J 3 P8J C5 C4 C 0 1 N N R -19.541 -6.515 1.234 -5.189 -0.860 1.340 C5 P8J 4 P8J C6 C5 C 0 1 N N R -19.645 -8.747 2.013 -3.410 0.270 0.196 C6 P8J 5 P8J C7 C6 C 0 1 N N R -18.188 -8.932 1.687 -4.379 1.294 -0.400 C7 P8J 6 P8J C10 C7 C 0 1 N N N -21.498 -14.700 -2.242 5.868 2.312 1.316 C10 P8J 7 P8J C11 C8 C 0 1 N N R -22.576 -13.694 -1.806 5.317 1.310 0.299 C11 P8J 8 P8J C12 C9 C 0 1 N N R -24.747 -12.618 -2.074 5.337 -1.017 -0.279 C12 P8J 9 P8J C14 C10 C 0 1 N N S -23.616 -12.604 0.142 3.243 0.291 -0.643 C14 P8J 10 P8J C16 C11 C 0 1 N N N -25.973 -12.583 -4.152 7.295 -2.362 0.040 C16 P8J 11 P8J O11 O1 O 0 1 N N N -26.047 -12.634 -2.725 5.871 -2.280 0.124 O11 P8J 12 P8J C13 C12 C 0 1 N N R -24.953 -12.619 -0.564 3.807 -1.083 -0.268 C13 P8J 13 P8J O9 O2 O 0 1 N N N -25.662 -11.442 -0.186 3.365 -2.056 -1.216 O9 P8J 14 P8J O8 O3 O 0 1 N N N -23.883 -13.727 -2.484 5.775 -0.003 0.627 O8 P8J 15 P8J O7 O4 O 0 1 N N N -21.153 -14.498 -3.611 7.292 2.371 1.203 O7 P8J 16 P8J C15 C13 C 0 1 N N S -22.773 -13.789 -0.296 3.787 1.338 0.333 C15 P8J 17 P8J O10 O5 O 0 1 N N N -23.446 -15.017 0.030 3.333 1.040 1.655 O10 P8J 18 P8J O6 O6 O 0 1 N N N -23.855 -12.607 1.552 1.816 0.259 -0.564 O6 P8J 19 P8J C1 C14 C 0 1 Y N N -21.537 -11.719 1.994 -0.319 -0.117 -1.588 C1 P8J 20 P8J N3 N1 N 0 1 Y N N -20.469 -11.988 1.255 -1.247 -0.417 -2.503 N3 P8J 21 P8J N2 N2 N 0 1 Y N N -19.781 -10.982 1.220 -2.411 -0.307 -1.968 N2 P8J 22 P8J N1 N3 N 0 1 Y N N -20.281 -10.062 1.906 -2.301 0.047 -0.735 N1 P8J 23 P8J O2 O7 O 0 1 N N N -20.213 -7.792 1.079 -4.099 -0.961 0.421 O2 P8J 24 P8J O1 O8 O 0 1 N N N -21.555 -5.370 0.646 -4.895 -3.120 2.144 O1 P8J 25 P8J C9 C15 C 0 1 N N R -18.040 -6.650 0.944 -6.230 0.119 0.789 C9 P8J 26 P8J O5 O9 O 0 1 N N N -17.837 -7.130 -0.374 -6.750 -0.381 -0.444 O5 P8J 27 P8J C8 C16 C 0 1 N N S -17.472 -7.641 1.913 -5.565 1.478 0.551 C8 P8J 28 P8J O4 O10 O 0 1 N N N -16.076 -7.862 1.658 -6.511 2.377 -0.031 O4 P8J 29 P8J O3 O11 O 0 1 N N N -17.629 -9.856 2.624 -3.707 2.544 -0.572 O3 P8J 30 P8J H1 H1 H 0 1 N N N -22.152 -9.902 2.996 -0.555 0.474 0.498 H1 P8J 31 P8J H2 H2 H 0 1 N N N -22.928 -12.584 3.383 1.438 0.595 -2.568 H2 P8J 32 P8J H3 H3 H 0 1 N N N -22.257 -13.734 2.176 1.503 -1.115 -2.076 H3 P8J 33 P8J H4 H4 H 0 1 N N N -20.088 -5.839 -0.740 -6.716 -2.144 2.153 H4 P8J 34 P8J H5 H5 H 0 1 N N N -19.678 -4.525 0.415 -6.118 -2.637 0.551 H5 P8J 35 P8J H6 H6 H 0 1 N N N -19.662 -6.163 2.269 -4.823 -0.499 2.300 H6 P8J 36 P8J H7 H7 H 0 1 N N N -19.741 -8.369 3.042 -3.020 0.646 1.142 H7 P8J 37 P8J H8 H8 H 0 1 N N N -18.062 -9.274 0.649 -4.738 0.937 -1.365 H8 P8J 38 P8J H9 H9 H 0 1 N N N -21.883 -15.722 -2.112 5.447 3.298 1.120 H9 P8J 39 P8J H10 H10 H 0 1 N N N -20.602 -14.564 -1.619 5.596 1.995 2.322 H10 P8J 40 P8J H11 H11 H 0 1 N N N -22.150 -12.697 -1.994 5.663 1.578 -0.699 H11 P8J 41 P8J H12 H12 H 0 1 N N N -24.242 -11.676 -2.336 5.684 -0.780 -1.285 H12 P8J 42 P8J H13 H13 H 0 1 N N N -23.086 -11.681 -0.138 3.546 0.545 -1.659 H13 P8J 43 P8J H14 H14 H 0 1 N N N -26.989 -12.599 -4.573 7.622 -3.351 0.363 H14 P8J 44 P8J H15 H15 H 0 1 N N N -25.463 -11.658 -4.460 7.609 -2.195 -0.990 H15 P8J 45 P8J H16 H16 H 0 1 N N N -25.410 -13.453 -4.521 7.741 -1.604 0.683 H16 P8J 46 P8J H17 H17 H 0 1 N N N -25.512 -13.521 -0.273 3.462 -1.360 0.727 H17 P8J 47 P8J H18 H18 H 0 1 N N N -25.792 -11.439 0.755 3.689 -2.950 -1.043 H18 P8J 48 P8J H19 H19 H 0 1 N N N -20.487 -15.126 -3.866 7.710 2.987 1.819 H19 P8J 49 P8J H20 H20 H 0 1 N N N -21.793 -13.743 0.201 3.434 2.328 0.041 H20 P8J 50 P8J H21 H21 H 0 1 N N N -23.567 -15.072 0.971 3.644 1.661 2.327 H21 P8J 51 P8J H22 H22 H 0 1 N N N -21.968 -4.736 0.071 -5.235 -4.013 2.292 H22 P8J 52 P8J H23 H23 H 0 1 N N N -17.555 -5.673 1.085 -7.041 0.231 1.509 H23 P8J 53 P8J H24 H24 H 0 1 N N N -16.905 -7.210 -0.543 -7.416 0.190 -0.851 H24 P8J 54 P8J H25 H25 H 0 1 N N N -17.633 -7.295 2.945 -5.212 1.882 1.500 H25 P8J 55 P8J H26 H26 H 0 1 N N N -15.736 -8.492 2.282 -6.155 3.257 -0.215 H26 P8J 56 P8J H27 H27 H 0 1 N N N -18.050 -10.702 2.525 -4.264 3.242 -0.943 H27 P8J 57 # # 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 P8J C16 O11 SING N N 1 P8J O7 C10 SING N N 2 P8J O11 C12 SING N N 3 P8J O8 C12 SING N N 4 P8J O8 C11 SING N N 5 P8J C10 C11 SING N N 6 P8J C12 C13 SING N N 7 P8J C11 C15 SING N N 8 P8J C13 O9 SING N N 9 P8J C13 C14 SING N N 10 P8J O5 C9 SING N N 11 P8J C15 O10 SING N N 12 P8J C15 C14 SING N N 13 P8J C14 O6 SING N N 14 P8J C4 O1 SING N N 15 P8J C4 C5 SING N N 16 P8J C9 C5 SING N N 17 P8J C9 C8 SING N N 18 P8J O2 C5 SING N N 19 P8J O2 C6 SING N N 20 P8J N2 N3 DOUB Y N 21 P8J N2 N1 SING Y N 22 P8J N3 C1 SING Y N 23 P8J O6 C3 SING N N 24 P8J O4 C8 SING N N 25 P8J C7 C8 SING N N 26 P8J C7 C6 SING N N 27 P8J C7 O3 SING N N 28 P8J N1 C6 SING N N 29 P8J N1 C2 SING Y N 30 P8J C1 C3 SING N N 31 P8J C1 C2 DOUB Y N 32 P8J C2 H1 SING N N 33 P8J C3 H2 SING N N 34 P8J C3 H3 SING N N 35 P8J C4 H4 SING N N 36 P8J C4 H5 SING N N 37 P8J C5 H6 SING N N 38 P8J C6 H7 SING N N 39 P8J C7 H8 SING N N 40 P8J C10 H9 SING N N 41 P8J C10 H10 SING N N 42 P8J C11 H11 SING N N 43 P8J C12 H12 SING N N 44 P8J C14 H13 SING N N 45 P8J C16 H14 SING N N 46 P8J C16 H15 SING N N 47 P8J C16 H16 SING N N 48 P8J C13 H17 SING N N 49 P8J O9 H18 SING N N 50 P8J O7 H19 SING N N 51 P8J C15 H20 SING N N 52 P8J O10 H21 SING N N 53 P8J O1 H22 SING N N 54 P8J C9 H23 SING N N 55 P8J O5 H24 SING N N 56 P8J C8 H25 SING N N 57 P8J O4 H26 SING N N 58 P8J O3 H27 SING N N 59 # # 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 P8J SMILES ACDLabs 12.01 "c2c(COC1C(C(OC)OC(CO)C1O)O)nnn2C3C(C(C(C(CO)O3)O)O)O" P8J InChI InChI 1.03 "InChI=1S/C16H27N3O11/c1-27-16-13(26)14(10(23)8(4-21)30-16)28-5-6-2-19(18-17-6)15-12(25)11(24)9(22)7(3-20)29-15/h2,7-16,20-26H,3-5H2,1H3/t7-,8-,9+,10+,11+,12-,13-,14+,15-,16-/m1/s1" P8J InChIKey InChI 1.03 KDTWYQHAYRRJMY-JEECUGMMSA-N P8J SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]1O" P8J SMILES CACTVS 3.385 "CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O" P8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O" P8J SMILES "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(C(O1)CO)O)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)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 P8J "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside" P8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-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 P8J "Create component" 2019-08-06 RCSB P8J "Initial release" 2020-04-29 RCSB ##