data_2XW # _chem_comp.id 2XW _chem_comp.name "prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-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 "C22 H34 N8 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 586.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XW _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 4Q2F _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 2XW C8 C8 C 0 1 N N N 0.153 36.428 15.034 7.885 -2.335 -2.840 C8 2XW 1 2XW C7 C7 C 0 1 N N N 0.015 35.426 16.181 7.083 -1.737 -1.712 C7 2XW 2 2XW O7 O7 O 0 1 N N N 0.870 35.353 17.061 7.529 -1.738 -0.584 O7 2XW 3 2XW N2 N2 N 0 1 N N N -1.084 34.659 16.134 5.871 -1.201 -1.957 N2 2XW 4 2XW C2 C2 C 0 1 N N R -1.363 33.654 17.172 5.092 -0.620 -0.861 C2 2XW 5 2XW C3 C3 C 0 1 N N R -1.298 32.252 16.580 3.603 -0.651 -1.219 C3 2XW 6 2XW O3 O3 O 0 1 N N N 0.026 31.984 16.097 3.172 -2.007 -1.357 O3 2XW 7 2XW C1 C1 C 0 1 N N R -2.765 33.856 17.714 5.525 0.831 -0.638 C1 2XW 8 2XW O1 O1 O 0 1 N N N -2.969 35.216 18.153 6.900 0.864 -0.249 O1 2XW 9 2XW CAP CAP C 0 1 N N N -1.850 35.781 18.842 7.438 2.182 -0.125 CAP 2XW 10 2XW CAQ CAQ C 0 1 N N N -1.338 34.818 19.915 8.885 2.097 0.287 CAQ 2XW 11 2XW CAR CAR C 0 1 N N N 0.157 34.762 20.236 9.780 2.845 -0.309 CAR 2XW 12 2XW O5 O5 O 0 1 N N N -2.972 32.933 18.792 4.724 1.413 0.392 O5 2XW 13 2XW C5 C5 C 0 1 N N R -3.005 31.584 18.298 3.328 1.455 0.092 C5 2XW 14 2XW C6 C6 C 0 1 N N N -3.275 30.647 19.476 2.577 2.120 1.248 C6 2XW 15 2XW O6 O6 O 0 1 N N N -4.384 31.138 20.232 2.983 3.486 1.355 O6 2XW 16 2XW C4 C4 C 0 1 N N S -1.676 31.217 17.642 2.806 0.029 -0.101 C4 2XW 17 2XW O4 O4 O 0 1 N N N -1.816 29.941 17.007 1.423 0.070 -0.458 O4 2XW 18 2XW CAT CAT C 0 1 N N S -1.133 28.888 17.697 0.534 -0.178 0.633 CAT 2XW 19 2XW CBA CBA C 0 1 N N R -1.610 27.565 17.112 -0.905 0.109 0.195 CBA 2XW 20 2XW OAY OAY O 0 1 N N N -2.992 27.377 17.441 -1.031 1.489 -0.154 OAY 2XW 21 2XW OAS OAS O 0 1 N N N 0.277 29.045 17.501 0.644 -1.545 1.036 OAS 2XW 22 2XW CAV CAV C 0 1 N N R 0.987 28.005 18.177 -0.189 -1.896 2.143 CAV 2XW 23 2XW CAZ CAZ C 0 1 N N N 2.487 28.293 18.091 0.033 -3.366 2.503 CAZ 2XW 24 2XW OBC OBC O 0 1 N N N 2.798 29.429 18.899 1.373 -3.547 2.966 OBC 2XW 25 2XW CAU CAU C 0 1 N N S 0.671 26.667 17.525 -1.656 -1.678 1.765 CAU 2XW 26 2XW OAW OAW O 0 1 N N N 1.018 26.704 16.127 -2.001 -2.536 0.676 OAW 2XW 27 2XW CBB CBB C 0 1 N N S -0.812 26.390 17.651 -1.857 -0.217 1.349 CBB 2XW 28 2XW OAX OAX O 0 1 N N N -1.147 25.244 16.863 -3.207 -0.022 0.925 OAX 2XW 29 2XW CBD CBD C 0 1 N N N -0.977 24.012 17.567 -3.702 1.300 1.148 CBD 2XW 30 2XW CBE CBE C 0 1 Y N N -1.371 22.881 16.619 -5.127 1.392 0.666 CBE 2XW 31 2XW CBI CBI C 0 1 Y N N -1.091 22.839 15.333 -5.858 0.398 0.109 CBI 2XW 32 2XW NBF NBF N 0 1 Y N N -2.052 21.788 16.930 -5.918 2.469 0.710 NBF 2XW 33 2XW NBG NBG N 0 1 Y N N -2.174 21.119 15.888 -7.064 2.169 0.209 NBG 2XW 34 2XW NBH NBH N 0 1 Y N N -1.621 21.699 14.911 -7.079 0.936 -0.161 NBH 2XW 35 2XW CBP CBP C 0 1 Y N N -1.558 21.274 13.653 -8.163 0.266 -0.745 CBP 2XW 36 2XW NBO NBO N 0 1 Y N N -0.993 21.944 12.662 -9.359 0.803 -1.007 NBO 2XW 37 2XW NBN NBN N 0 1 Y N N -2.052 20.123 13.200 -8.165 -0.987 -1.129 NBN 2XW 38 2XW NAC NAC N 0 1 Y N N -1.824 20.045 12.007 -9.439 -1.251 -1.656 NAC 2XW 39 2XW CAB CAB C 0 1 Y N N -1.174 21.142 11.627 -10.141 -0.102 -1.556 CAB 2XW 40 2XW NAD NAD N 0 1 N N N -0.766 21.399 10.389 -11.450 0.090 -1.957 NAD 2XW 41 2XW H83 H83 H 0 1 N N N 1.082 37.003 15.159 8.830 -2.715 -2.452 H83 2XW 42 2XW H82 H82 H 0 1 N N N 0.182 35.887 14.076 7.322 -3.151 -3.293 H82 2XW 43 2XW H81 H81 H 0 1 N N N -0.706 37.114 15.042 8.082 -1.569 -3.591 H81 2XW 44 2XW H22 H22 H 0 1 N N N -1.728 34.772 15.377 5.514 -1.200 -2.859 H22 2XW 45 2XW H21 H21 H 0 1 N N N -0.634 33.741 17.991 5.260 -1.194 0.050 H21 2XW 46 2XW H31 H31 H 0 1 N N N -2.019 32.185 15.752 3.442 -0.119 -2.156 H31 2XW 47 2XW H32 H32 H 0 1 N N N 0.058 31.109 15.730 3.641 -2.500 -2.044 H32 2XW 48 2XW H1 H1 H 0 1 N N N -3.477 33.631 16.906 5.395 1.395 -1.562 H1 2XW 49 2XW H63 H63 H 0 1 N N N -1.044 35.980 18.121 7.362 2.697 -1.082 H63 2XW 50 2XW HAP HAP H 0 1 N N N -2.157 36.724 19.319 6.877 2.733 0.630 HAP 2XW 51 2XW HAQ HAQ H 0 1 N N N -2.030 34.180 20.444 9.183 1.420 1.074 HAQ 2XW 52 2XW H64 H64 H 0 1 N N N 0.522 34.083 20.993 9.482 3.522 -1.095 H64 2XW 53 2XW HAR HAR H 0 1 N N N 0.847 35.401 19.706 10.817 2.784 -0.013 HAR 2XW 54 2XW H5 H5 H 0 1 N N N -3.812 31.470 17.559 3.169 2.027 -0.822 H5 2XW 55 2XW H62 H62 H 0 1 N N N -3.506 29.640 19.098 1.505 2.073 1.059 H62 2XW 56 2XW H61 H61 H 0 1 N N N -2.384 30.601 20.120 2.806 1.599 2.178 H61 2XW 57 2XW H67 H67 H 0 1 N N N -4.552 30.556 20.964 2.546 3.971 2.069 H67 2XW 58 2XW H4 H4 H 0 1 N N N -0.889 31.183 18.410 2.928 -0.533 0.826 H4 2XW 59 2XW HAT HAT H 0 1 N N N -1.375 28.914 18.770 0.795 0.470 1.470 HAT 2XW 60 2XW HBA HBA H 0 1 N N N -1.489 27.601 16.019 -1.153 -0.509 -0.669 HBA 2XW 61 2XW HAY HAY H 0 1 N N N -3.500 28.108 17.108 -0.456 1.766 -0.880 HAY 2XW 62 2XW HAV HAV H 0 1 N N N 0.691 27.967 19.236 0.063 -1.270 3.000 HAV 2XW 63 2XW HAZ HAZ H 0 1 N N N 3.050 27.420 18.453 -0.665 -3.658 3.288 HAZ 2XW 64 2XW H65 H65 H 0 1 N N N 2.762 28.499 17.046 -0.133 -3.985 1.621 H65 2XW 65 2XW HBC HBC H 0 1 N N N 3.729 29.610 18.847 1.585 -4.457 3.212 HBC 2XW 66 2XW HAU HAU H 0 1 N N N 1.234 25.873 18.037 -2.290 -1.903 2.623 HAU 2XW 67 2XW HAW HAW H 0 1 N N N 1.948 26.877 16.035 -1.898 -3.478 0.870 HAW 2XW 68 2XW HBB HBB H 0 1 N N N -1.068 26.226 18.708 -1.641 0.436 2.195 HBB 2XW 69 2XW H66 H66 H 0 1 N N N -1.622 23.997 18.458 -3.664 1.527 2.214 H66 2XW 70 2XW HBD HBD H 0 1 N N N 0.073 23.896 17.873 -3.086 2.015 0.602 HBD 2XW 71 2XW HBI HBI H 0 1 N N N -0.550 23.571 14.751 -5.538 -0.615 -0.083 HBI 2XW 72 2XW HAC HAC H 0 1 N N N -2.082 19.284 11.412 -9.753 -2.092 -2.023 HAC 2XW 73 2XW HAD HAD H 0 1 N N N -0.305 22.286 10.367 -11.948 -0.642 -2.353 HAD 2XW 74 2XW H84 H84 H 0 1 N N N -0.130 20.686 10.093 -11.870 0.957 -1.843 H84 2XW 75 # 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 2XW NAD CAB SING N N 1 2XW CAB NAC SING Y N 2 2XW CAB NBO DOUB Y N 3 2XW NAC NBN SING Y N 4 2XW NBO CBP SING Y N 5 2XW NBN CBP DOUB Y N 6 2XW CBP NBH SING N N 7 2XW NBH CBI SING Y N 8 2XW NBH NBG SING Y N 9 2XW C8 C7 SING N N 10 2XW CBI CBE DOUB Y N 11 2XW NBG NBF DOUB Y N 12 2XW O3 C3 SING N N 13 2XW OAW CAU SING N N 14 2XW N2 C7 SING N N 15 2XW N2 C2 SING N N 16 2XW C7 O7 DOUB N N 17 2XW C3 C2 SING N N 18 2XW C3 C4 SING N N 19 2XW CBE NBF SING Y N 20 2XW CBE CBD SING N N 21 2XW OAX CBD SING N N 22 2XW OAX CBB SING N N 23 2XW O4 C4 SING N N 24 2XW O4 CAT SING N N 25 2XW CBA OAY SING N N 26 2XW CBA CBB SING N N 27 2XW CBA CAT SING N N 28 2XW C2 C1 SING N N 29 2XW OAS CAT SING N N 30 2XW OAS CAV SING N N 31 2XW CAU CBB SING N N 32 2XW CAU CAV SING N N 33 2XW C4 C5 SING N N 34 2XW C1 O1 SING N N 35 2XW C1 O5 SING N N 36 2XW CAZ CAV SING N N 37 2XW CAZ OBC SING N N 38 2XW O1 CAP SING N N 39 2XW C5 O5 SING N N 40 2XW C5 C6 SING N N 41 2XW CAP CAQ SING N N 42 2XW C6 O6 SING N N 43 2XW CAQ CAR DOUB N N 44 2XW C8 H83 SING N N 45 2XW C8 H82 SING N N 46 2XW C8 H81 SING N N 47 2XW N2 H22 SING N N 48 2XW C2 H21 SING N N 49 2XW C3 H31 SING N N 50 2XW O3 H32 SING N N 51 2XW C1 H1 SING N N 52 2XW CAP H63 SING N N 53 2XW CAP HAP SING N N 54 2XW CAQ HAQ SING N N 55 2XW CAR H64 SING N N 56 2XW CAR HAR SING N N 57 2XW C5 H5 SING N N 58 2XW C6 H62 SING N N 59 2XW C6 H61 SING N N 60 2XW O6 H67 SING N N 61 2XW C4 H4 SING N N 62 2XW CAT HAT SING N N 63 2XW CBA HBA SING N N 64 2XW OAY HAY SING N N 65 2XW CAV HAV SING N N 66 2XW CAZ HAZ SING N N 67 2XW CAZ H65 SING N N 68 2XW OBC HBC SING N N 69 2XW CAU HAU SING N N 70 2XW OAW HAW SING N N 71 2XW CBB HBB SING N N 72 2XW CBD H66 SING N N 73 2XW CBD HBD SING N N 74 2XW CBI HBI SING N N 75 2XW NAC HAC SING N N 76 2XW NAD HAD SING N N 77 2XW NAD H84 SING N N 78 # 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 2XW SMILES ACDLabs 12.01 "O=C(NC4C(O)C(OC3OC(C(O)C(OCc2nnn(c1nc(N)nn1)c2)C3O)CO)C(OC4OC/C=C)CO)C" 2XW InChI InChI 1.03 ;InChI=1S/C22H34N8O11/c1-3-4-37-19-13(24-9(2)33)15(35)17(12(7-32)40-19)41-20-16(36)18(14(34)11(6-31)39-20)38-8-10-5-30(29-26-10)22-25-21(23)27-28-22/h3,5,11-20,31-32,34-36H,1,4,6-8H2,2H3,(H,24,33)(H3,23,25,27,28)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1 ; 2XW InChIKey InChI 1.03 WCBZMORIGCDSQZ-MRHFAZSRSA-N 2XW SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(nn3)c4n[nH]c(N)n4)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C" 2XW SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(nn3)c4n[nH]c(N)n4)[CH]2O)[CH](CO)O[CH]1OCC=C" 2XW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)c4nc([nH]n4)N)O)O" 2XW SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)c4nc([nH]n4)N)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 2XW "SYSTEMATIC NAME" ACDLabs 12.01 "prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside" 2XW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[[1-(5-azanyl-1H-1,2,4-triazol-3-yl)-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-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 2XW "Create component" 2014-04-09 RCSB 2XW "Initial release" 2015-10-07 RCSB #