data_2XT # _chem_comp.id 2XT _chem_comp.name "propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H40 N4 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-09 _chem_comp.pdbx_modified_date 2015-10-02 _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 596.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XT _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 4Q1P _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 2XT CBI CBI C 0 1 N N N -0.036 36.608 14.799 8.364 -2.150 -2.606 CBI 2XT 1 2XT CBH CBH C 0 1 N N N -0.302 35.738 16.031 7.463 -1.624 -1.518 CBH 2XT 2 2XT OBJ OBJ O 0 1 N N N 0.292 35.949 17.087 7.818 -1.674 -0.360 OBJ 2XT 3 2XT NBA NBA N 0 1 N N N -1.002 34.617 15.793 6.263 -1.097 -1.834 NBA 2XT 4 2XT CBD CBD C 0 1 N N R -1.354 33.654 16.856 5.387 -0.586 -0.777 CBD 2XT 5 2XT CAK CAK C 0 1 N N R -1.477 32.257 16.287 3.932 -0.625 -1.254 CAK 2XT 6 2XT OAZ OAZ O 0 1 N N N -0.193 31.916 15.770 3.543 -1.980 -1.492 OAZ 2XT 7 2XT CAX CAX C 0 1 N N R -2.650 34.063 17.557 5.769 0.859 -0.450 CAX 2XT 8 2XT OBC OBC O 0 1 N N N -2.486 35.375 18.138 7.108 0.897 0.050 OBC 2XT 9 2XT CBF CBF C 0 1 N N N -3.671 35.835 18.806 7.606 2.216 0.281 CBF 2XT 10 2XT CBG CBG C 0 1 N N N -3.394 37.216 19.416 9.038 2.135 0.812 CBG 2XT 11 2XT CAL CAL C 0 1 N N N -4.582 37.896 20.108 9.571 3.548 1.059 CAL 2XT 12 2XT OAW OAW O 0 1 N N N -2.992 33.113 18.595 4.877 1.375 0.540 OAW 2XT 13 2XT CAJ CAJ C 0 1 N N R -3.168 31.759 18.064 3.508 1.407 0.132 CAJ 2XT 14 2XT CBB CBB C 0 1 N N N -3.669 30.770 19.117 2.654 2.000 1.254 CBB 2XT 15 2XT OBE OBE O 0 1 N N N -2.728 30.703 20.183 3.020 3.366 1.460 OBE 2XT 16 2XT CAI CAI C 0 1 N N S -1.836 31.297 17.409 3.034 -0.017 -0.172 CAI 2XT 17 2XT O1 O1 O 0 1 N N N -1.954 29.953 16.863 1.683 0.018 -0.637 O1 2XT 18 2XT C1 C1 C 0 1 N N S -1.245 28.890 17.527 0.716 -0.300 0.366 C1 2XT 19 2XT C2 C2 C 0 1 N N R -1.663 27.584 16.877 -0.689 -0.017 -0.173 C2 2XT 20 2XT O2 O2 O 0 1 N N N -3.041 27.364 17.150 -0.817 1.376 -0.463 O2 2XT 21 2XT O5 O5 O 0 1 N N N 0.184 29.088 17.461 0.823 -1.683 0.709 O5 2XT 22 2XT C5 C5 C 0 1 N N R 0.914 28.021 18.118 -0.087 -2.104 1.728 C5 2XT 23 2XT C6 C6 C 0 1 N N N 2.400 28.360 18.012 0.137 -3.586 2.032 C6 2XT 24 2XT O6 O6 O 0 1 N N N 2.631 29.638 18.658 1.439 -3.766 2.592 O6 2XT 25 2XT C4 C4 C 0 1 N N S 0.560 26.690 17.406 -1.524 -1.893 1.244 C4 2XT 26 2XT O4 O4 O 0 1 N N N 0.952 26.716 16.007 -1.763 -2.702 0.090 O4 2XT 27 2XT C3 C3 C 0 1 N N S -0.957 26.452 17.524 -1.723 -0.417 0.885 C3 2XT 28 2XT O3 O3 O 0 1 N N N -1.385 25.224 16.877 -3.039 -0.225 0.363 O3 2XT 29 2XT CBK CBK C 0 1 N N N -0.888 24.039 17.506 -3.578 1.075 0.610 CBK 2XT 30 2XT CBL CBL C 0 1 Y N N -1.201 22.815 16.628 -4.962 1.166 0.020 CBL 2XT 31 2XT CAM CAM C 0 1 Y N N -2.289 22.552 15.912 -5.623 0.191 -0.647 CAM 2XT 32 2XT NAN NAN N 0 1 Y N N -0.363 21.803 16.469 -5.780 2.224 0.056 NAN 2XT 33 2XT NBN NBN N 0 1 Y N N -0.876 20.999 15.733 -6.873 1.926 -0.552 NBN 2XT 34 2XT NBM NBM N 0 1 Y N N -2.006 21.363 15.360 -6.823 0.716 -0.989 NBM 2XT 35 2XT CBO CBO C 0 1 N N N -2.780 20.469 14.433 -7.882 0.026 -1.730 CBO 2XT 36 2XT CBP CBP C 0 1 Y N N -2.524 20.738 13.070 -9.163 0.075 -0.938 CBP 2XT 37 2XT CAO CAO C 0 1 Y N N -1.477 21.567 12.670 -10.044 1.126 -1.113 CAO 2XT 38 2XT CAP CAP C 0 1 Y N N -1.254 21.816 11.317 -11.219 1.171 -0.386 CAP 2XT 39 2XT CAQ CAQ C 0 1 Y N N -2.077 21.237 10.354 -11.513 0.166 0.516 CAQ 2XT 40 2XT CAR CAR C 0 1 Y N N -3.125 20.408 10.743 -10.632 -0.885 0.691 CAR 2XT 41 2XT CAS CAS C 0 1 Y N N -3.342 20.162 12.097 -9.460 -0.933 -0.040 CAS 2XT 42 2XT H1 H1 H 0 1 N N N 0.716 37.372 15.045 9.283 -2.533 -2.162 H1 2XT 43 2XT H2 H2 H 0 1 N N N 0.336 35.977 13.978 7.857 -2.952 -3.141 H2 2XT 44 2XT H3 H3 H 0 1 N N N -0.970 37.100 14.489 8.604 -1.344 -3.300 H3 2XT 45 2XT H4 H4 H 0 1 N N N -1.297 34.426 14.857 5.979 -1.057 -2.760 H4 2XT 46 2XT H5 H5 H 0 1 N N N -0.549 33.649 17.606 5.495 -1.202 0.116 H5 2XT 47 2XT H6 H6 H 0 1 N N N -2.249 32.231 15.504 3.835 -0.050 -2.175 H6 2XT 48 2XT H7 H7 H 0 1 N N N -0.222 31.041 15.400 4.075 -2.430 -2.162 H7 2XT 49 2XT H8 H8 H 0 1 N N N -3.455 34.092 16.808 5.701 1.467 -1.352 H8 2XT 50 2XT H9 H9 H 0 1 N N N -4.497 35.910 18.083 7.595 2.777 -0.653 H9 2XT 51 2XT H10 H10 H 0 1 N N N -3.944 35.127 19.603 6.975 2.719 1.014 H10 2XT 52 2XT H11 H11 H 0 1 N N N -2.592 37.101 20.160 9.049 1.574 1.746 H11 2XT 53 2XT H12 H12 H 0 1 N N N -3.051 37.878 18.607 9.669 1.632 0.079 H12 2XT 54 2XT H13 H13 H 0 1 N N N -4.266 38.873 20.504 10.592 3.490 1.437 H13 2XT 55 2XT H14 H14 H 0 1 N N N -5.396 38.040 19.382 9.561 4.109 0.125 H14 2XT 56 2XT H15 H15 H 0 1 N N N -4.936 37.263 20.934 8.940 4.051 1.792 H15 2XT 57 2XT H16 H16 H 0 1 N N N -3.924 31.799 17.266 3.410 2.021 -0.763 H16 2XT 58 2XT H17 H17 H 0 1 N N N -4.641 31.108 19.505 1.601 1.944 0.978 H17 2XT 59 2XT H18 H18 H 0 1 N N N -3.781 29.775 18.663 2.819 1.437 2.172 H18 2XT 60 2XT H19 H19 H 0 1 N N N -3.036 30.089 20.840 2.518 3.807 2.159 H19 2XT 61 2XT H20 H20 H 0 1 N N N -1.043 31.323 18.171 3.094 -0.621 0.733 H20 2XT 62 2XT H21 H21 H 0 1 N N N -1.553 28.858 18.583 0.896 0.309 1.251 H21 2XT 63 2XT H22 H22 H 0 1 N N N -1.458 27.610 15.797 -0.854 -0.595 -1.082 H22 2XT 64 2XT H23 H23 H 0 1 N N N -3.557 28.060 16.760 -0.192 1.699 -1.126 H23 2XT 65 2XT H24 H24 H 0 1 N N N 0.628 27.952 19.178 0.082 -1.518 2.631 H24 2XT 66 2XT H25 H25 H 0 1 N N N 2.994 27.580 18.511 -0.615 -3.929 2.743 H25 2XT 67 2XT H26 H26 H 0 1 N N N 2.691 28.422 16.953 0.055 -4.163 1.110 H26 2XT 68 2XT H27 H27 H 0 1 N N N 3.553 29.861 18.599 1.651 -4.684 2.809 H27 2XT 69 2XT H28 H28 H 0 1 N N N 1.083 25.871 17.922 -2.220 -2.172 2.036 H28 2XT 70 2XT H29 H29 H 0 1 N N N 1.888 26.863 15.943 -1.655 -3.650 0.245 H29 2XT 71 2XT H30 H30 H 0 1 N N N -1.223 26.421 18.591 -1.589 0.196 1.776 H30 2XT 72 2XT H31 H31 H 0 1 N N N -1.369 23.917 18.488 -3.629 1.249 1.685 H31 2XT 73 2XT H32 H32 H 0 1 N N N 0.201 24.125 17.639 -2.937 1.828 0.150 H32 2XT 74 2XT H33 H33 H 0 1 N N N -3.182 23.149 15.802 -5.266 -0.805 -0.862 H33 2XT 75 2XT H34 H34 H 0 1 N N N -3.854 20.611 14.623 -8.031 0.516 -2.692 H34 2XT 76 2XT H35 H35 H 0 1 N N N -2.506 19.424 14.642 -7.594 -1.012 -1.892 H35 2XT 77 2XT H36 H36 H 0 1 N N N -0.835 22.019 13.412 -9.814 1.912 -1.817 H36 2XT 78 2XT H37 H37 H 0 1 N N N -0.441 22.459 11.015 -11.907 1.993 -0.522 H37 2XT 79 2XT H38 H38 H 0 1 N N N -1.902 21.431 9.306 -12.428 0.204 1.087 H38 2XT 80 2XT H39 H39 H 0 1 N N N -3.766 19.958 10.000 -10.861 -1.671 1.395 H39 2XT 81 2XT H40 H40 H 0 1 N N N -4.154 19.517 12.398 -8.771 -1.754 0.096 H40 2XT 82 # 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 2XT CAQ CAR DOUB Y N 1 2XT CAQ CAP SING Y N 2 2XT CAR CAS SING Y N 3 2XT CAP CAO DOUB Y N 4 2XT CAS CBP DOUB Y N 5 2XT CAO CBP SING Y N 6 2XT CBP CBO SING N N 7 2XT CBO NBM SING N N 8 2XT CBI CBH SING N N 9 2XT NBM NBN SING Y N 10 2XT NBM CAM SING Y N 11 2XT NBN NAN DOUB Y N 12 2XT OAZ CAK SING N N 13 2XT NBA CBH SING N N 14 2XT NBA CBD SING N N 15 2XT CAM CBL DOUB Y N 16 2XT O4 C4 SING N N 17 2XT CBH OBJ DOUB N N 18 2XT CAK CBD SING N N 19 2XT CAK CAI SING N N 20 2XT NAN CBL SING Y N 21 2XT CBL CBK SING N N 22 2XT CBD CAX SING N N 23 2XT O1 CAI SING N N 24 2XT O1 C1 SING N N 25 2XT C2 O2 SING N N 26 2XT C2 C3 SING N N 27 2XT C2 C1 SING N N 28 2XT O3 CBK SING N N 29 2XT O3 C3 SING N N 30 2XT C4 C3 SING N N 31 2XT C4 C5 SING N N 32 2XT CAI CAJ SING N N 33 2XT O5 C1 SING N N 34 2XT O5 C5 SING N N 35 2XT CAX OBC SING N N 36 2XT CAX OAW SING N N 37 2XT C6 C5 SING N N 38 2XT C6 O6 SING N N 39 2XT CAJ OAW SING N N 40 2XT CAJ CBB SING N N 41 2XT OBC CBF SING N N 42 2XT CBF CBG SING N N 43 2XT CBB OBE SING N N 44 2XT CBG CAL SING N N 45 2XT CBI H1 SING N N 46 2XT CBI H2 SING N N 47 2XT CBI H3 SING N N 48 2XT NBA H4 SING N N 49 2XT CBD H5 SING N N 50 2XT CAK H6 SING N N 51 2XT OAZ H7 SING N N 52 2XT CAX H8 SING N N 53 2XT CBF H9 SING N N 54 2XT CBF H10 SING N N 55 2XT CBG H11 SING N N 56 2XT CBG H12 SING N N 57 2XT CAL H13 SING N N 58 2XT CAL H14 SING N N 59 2XT CAL H15 SING N N 60 2XT CAJ H16 SING N N 61 2XT CBB H17 SING N N 62 2XT CBB H18 SING N N 63 2XT OBE H19 SING N N 64 2XT CAI H20 SING N N 65 2XT C1 H21 SING N N 66 2XT C2 H22 SING N N 67 2XT O2 H23 SING N N 68 2XT C5 H24 SING N N 69 2XT C6 H25 SING N N 70 2XT C6 H26 SING N N 71 2XT O6 H27 SING N N 72 2XT C4 H28 SING N N 73 2XT O4 H29 SING N N 74 2XT C3 H30 SING N N 75 2XT CBK H31 SING N N 76 2XT CBK H32 SING N N 77 2XT CAM H33 SING N N 78 2XT CBO H34 SING N N 79 2XT CBO H35 SING N N 80 2XT CAO H36 SING N N 81 2XT CAP H37 SING N N 82 2XT CAQ H38 SING N N 83 2XT CAR H39 SING N N 84 2XT CAS H40 SING N N 85 # 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 2XT SMILES ACDLabs 12.01 "O=C(NC4C(O)C(OC3OC(C(O)C(OCc1nnn(c1)Cc2ccccc2)C3O)CO)C(OC4OCCC)CO)C" 2XT InChI InChI 1.03 ;InChI=1S/C27H40N4O11/c1-3-9-38-26-20(28-15(2)34)22(36)24(19(13-33)41-26)42-27-23(37)25(21(35)18(12-32)40-27)39-14-17-11-31(30-29-17)10-16-7-5-4-6-8-16/h4-8,11,18-27,32-33,35-37H,3,9-10,12-14H2,1-2H3,(H,28,34)/t18-,19-,20-,21+,22-,23-,24-,25+,26-,27+/m1/s1 ; 2XT InChIKey InChI 1.03 GGSLGSZWTJXVOE-UNBRQLBDSA-N 2XT SMILES_CANONICAL CACTVS 3.385 "CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" 2XT SMILES CACTVS 3.385 "CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4ccccc4)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O" 2XT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4ccccc4)O)O)NC(=O)C" 2XT SMILES "OpenEye OEToolkits" 1.7.6 "CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc4ccccc4)O)O)NC(=O)C" # 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 2XT "SYSTEMATIC NAME" ACDLabs 12.01 "propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside" 2XT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[[1-(phenylmethyl)-1,2,3-triazol-4-yl]methoxy]oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XT "Create component" 2014-04-09 RCSB 2XT "Initial release" 2015-10-07 RCSB #