data_AGW # _chem_comp.id AGW _chem_comp.name "[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H35 O19 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-20 _chem_comp.pdbx_modified_date 2015-08-14 _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 658.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AGW _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 4OUV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AGW CBH CBH C 0 1 N N S -14.069 -27.731 24.331 2.185 -0.777 1.423 CBH AGW 1 AGW CAO CAO C 0 1 N N N -14.984 -28.943 24.423 2.376 -1.060 2.914 CAO AGW 2 AGW OAD OAD O 0 1 N N N -16.153 -28.799 25.197 3.524 -1.891 3.098 OAD AGW 3 AGW CBD CBD C 0 1 N N S -14.728 -26.663 23.542 0.840 -0.060 1.194 CBD AGW 4 AGW OAR OAR O 0 1 N N N -12.902 -27.962 23.587 2.143 -2.015 0.693 OAR AGW 5 AGW CBC CBC C 0 1 N N R -13.123 -27.637 22.247 0.754 -2.393 0.585 CBC AGW 6 AGW CAN CAN C 0 1 N N N -11.982 -26.892 21.635 0.549 -3.364 -0.580 CAN AGW 7 AGW OAC OAC O 0 1 N N N -11.881 -25.485 21.778 1.212 -4.597 -0.294 OAC AGW 8 AGW CBG CBG C 0 1 N N R -14.412 -26.888 22.195 0.031 -1.043 0.313 CBG AGW 9 AGW OAU OAU O 0 1 N N N -15.453 -27.682 21.663 -1.334 -1.102 0.732 OAU AGW 10 AGW O15 O15 O 0 1 N N N -16.844 -25.689 20.943 -2.605 -2.005 -1.385 O15 AGW 11 AGW P1 P1 P 0 1 N N N -16.465 -27.114 20.616 -2.570 -0.846 -0.267 P1 AGW 12 AGW OAL OAL O 0 1 N N N -17.648 -28.064 20.633 -2.407 0.469 -0.926 OAL AGW 13 AGW OBA OBA O 0 1 N N N -15.737 -27.090 19.196 -3.947 -0.862 0.567 OBA AGW 14 AGW CBO CBO C 0 1 N N R -15.612 -28.228 18.330 -5.215 -0.561 -0.019 CBO AGW 15 AGW CBM CBM C 0 1 N N S -14.215 -28.553 18.164 -5.834 0.645 0.693 CBM AGW 16 AGW O14 O14 O 0 1 N N N -13.623 -29.075 19.440 -5.007 1.793 0.495 O14 AGW 17 AGW CBL CBL C 0 1 N N S -13.887 -29.421 17.079 -7.226 0.910 0.109 CBL AGW 18 AGW O10 O10 O 0 1 N N N -14.362 -30.778 17.382 -7.107 1.249 -1.274 O10 AGW 19 AGW CBN CBN C 0 1 N N N -14.587 -29.005 15.789 -8.080 -0.352 0.255 CBN AGW 20 AGW OAX OAX O 0 1 N N N -15.976 -28.759 15.975 -7.432 -1.443 -0.403 OAX AGW 21 AGW C8 C8 C 0 1 N N R -16.234 -27.825 17.005 -6.146 -1.767 0.130 C8 AGW 22 AGW OAH OAH O 0 1 N N N -17.578 -27.585 17.101 -5.603 -2.882 -0.580 OAH AGW 23 AGW O2 O2 O 0 1 N N N -14.901 -27.408 28.070 5.553 1.416 1.765 O2 AGW 24 AGW C2 C2 C 0 1 N N R -13.476 -27.551 28.000 5.635 0.421 0.743 C2 AGW 25 AGW C3 C3 C 0 1 N N R -12.772 -26.372 28.543 5.458 1.081 -0.628 C3 AGW 26 AGW O3 O3 O 0 1 N N N -13.591 -25.546 29.412 4.212 1.779 -0.665 O3 AGW 27 AGW C4 C4 C 0 1 N N R -12.021 -25.592 27.597 5.470 -0.003 -1.710 C4 AGW 28 AGW O4 O4 O 0 1 N N N -11.456 -24.378 28.170 6.741 -0.658 -1.716 O4 AGW 29 AGW C5 C5 C 0 1 N N R -11.092 -26.399 26.725 4.370 -1.025 -1.410 C5 AGW 30 AGW C6 C6 C 0 1 N N N -9.712 -26.601 27.314 4.415 -2.144 -2.453 C6 AGW 31 AGW O6 O6 O 0 1 N N N -8.777 -25.555 27.170 3.317 -3.034 -2.243 O6 AGW 32 AGW O5 O5 O 0 1 N N N -11.653 -27.739 26.368 4.577 -1.577 -0.109 O5 AGW 33 AGW C1 C1 C 0 1 N N R -13.027 -27.980 26.613 4.529 -0.617 0.948 C1 AGW 34 AGW O1 O1 O 0 1 N N N -13.808 -27.250 25.650 3.257 0.035 0.941 O1 AGW 35 AGW C C C 0 1 N N N -14.753 -24.407 24.711 0.171 2.188 0.750 C AGW 36 AGW O11 O11 O 0 1 N N N -15.639 -24.970 25.772 -0.740 2.008 1.533 O11 AGW 37 AGW O12 O12 O 0 1 N N N -14.086 -25.435 23.867 1.046 1.196 0.496 O12 AGW 38 AGW C11 C11 C 0 1 Y N N -13.830 -23.127 25.054 0.318 3.494 0.076 C11 AGW 39 AGW C12 C12 C 0 1 Y N N -14.278 -22.157 25.948 -0.588 4.524 0.337 C12 AGW 40 AGW C13 C13 C 0 1 Y N N -13.461 -21.058 26.221 -0.444 5.741 -0.296 C13 AGW 41 AGW C14 C14 C 0 1 Y N N -12.216 -20.939 25.600 0.594 5.942 -1.188 C14 AGW 42 AGW C15 C15 C 0 1 Y N N -11.778 -21.899 24.682 1.495 4.926 -1.452 C15 AGW 43 AGW C16 C16 C 0 1 Y N N -12.600 -23.000 24.400 1.367 3.706 -0.821 C16 AGW 44 AGW H1 H1 H 0 1 N N N -15.292 -29.206 23.400 2.520 -0.120 3.447 H1 AGW 45 AGW H2 H2 H 0 1 N N N -14.399 -29.769 24.854 1.494 -1.567 3.305 H2 AGW 46 AGW H3 H3 H 0 1 N N N -16.644 -29.612 25.184 3.706 -2.112 4.022 H3 AGW 47 AGW H4 H4 H 0 1 N N N -15.812 -26.634 23.728 0.332 0.111 2.144 H4 AGW 48 AGW H5 H5 H 0 1 N N N -13.256 -28.567 21.674 0.403 -2.835 1.517 H5 AGW 49 AGW H6 H6 H 0 1 N N N -12.015 -27.097 20.555 -0.517 -3.548 -0.716 H6 AGW 50 AGW H7 H7 H 0 1 N N N -11.062 -27.319 22.061 0.962 -2.931 -1.491 H7 AGW 51 AGW H8 H8 H 0 1 N N N -11.102 -25.176 21.331 1.124 -5.262 -0.991 H8 AGW 52 AGW H9 H9 H 0 1 N N N -14.291 -25.947 21.638 0.102 -0.769 -0.739 H9 AGW 53 AGW H10 H10 H 0 1 N N N -17.779 -25.639 21.105 -2.710 -2.896 -1.024 H10 AGW 54 AGW H11 H11 H 0 1 N N N -16.159 -29.088 18.743 -5.083 -0.332 -1.076 H11 AGW 55 AGW H12 H12 H 0 1 N N N -13.700 -27.601 17.967 -5.919 0.436 1.759 H12 AGW 56 AGW H13 H13 H 0 1 N N N -13.847 -28.491 20.155 -5.340 2.596 0.920 H13 AGW 57 AGW H14 H14 H 0 1 N N N -12.800 -29.434 16.911 -7.696 1.733 0.647 H14 AGW 58 AGW H15 H15 H 0 1 N N N -13.953 -31.086 18.182 -7.951 1.429 -1.708 H15 AGW 59 AGW H16 H16 H 0 1 N N N -14.468 -29.809 15.048 -8.203 -0.587 1.312 H16 AGW 60 AGW H17 H17 H 0 1 N N N -14.114 -28.086 15.412 -9.058 -0.184 -0.197 H17 AGW 61 AGW H18 H18 H 0 1 N N N -15.746 -26.882 16.717 -6.244 -2.021 1.186 H18 AGW 62 AGW H19 H19 H 0 1 N N N -17.739 -26.957 17.795 -6.144 -3.682 -0.528 H19 AGW 63 AGW H20 H20 H 0 1 N N N -15.150 -27.140 28.947 5.656 1.068 2.662 H20 AGW 64 AGW H21 H21 H 0 1 N N N -13.216 -28.389 28.664 6.608 -0.068 0.788 H21 AGW 65 AGW H22 H22 H 0 1 N N N -12.011 -26.800 29.212 6.274 1.782 -0.804 H22 AGW 66 AGW H23 H23 H 0 1 N N N -14.068 -26.100 30.019 4.132 2.477 -0.001 H23 AGW 67 AGW H24 H24 H 0 1 N N N -12.779 -25.224 26.891 5.291 0.452 -2.684 H24 AGW 68 AGW H25 H25 H 0 1 N N N -12.113 -23.942 28.700 7.486 -0.068 -1.895 H25 AGW 69 AGW H26 H26 H 0 1 N N N -10.963 -25.840 25.787 3.398 -0.533 -1.446 H26 AGW 70 AGW H27 H27 H 0 1 N N N -9.838 -26.782 28.392 4.347 -1.712 -3.452 H27 AGW 71 AGW H28 H28 H 0 1 N N N -9.280 -27.495 26.840 5.352 -2.693 -2.357 H28 AGW 72 AGW H29 H29 H 0 1 N N N -7.957 -25.804 27.579 3.283 -3.770 -2.870 H29 AGW 73 AGW H30 H30 H 0 1 N N N -13.235 -29.055 26.505 4.674 -1.120 1.903 H30 AGW 74 AGW H31 H31 H 0 1 N N N -15.243 -22.254 26.423 -1.399 4.368 1.032 H31 AGW 75 AGW H32 H32 H 0 1 N N N -13.793 -20.299 26.914 -1.144 6.539 -0.095 H32 AGW 76 AGW H33 H33 H 0 1 N N N -11.583 -20.095 25.832 0.702 6.897 -1.681 H33 AGW 77 AGW H34 H34 H 0 1 N N N -10.819 -21.794 24.196 2.303 5.089 -2.149 H34 AGW 78 AGW H35 H35 H 0 1 N N N -12.286 -23.744 23.683 2.071 2.913 -1.027 H35 AGW 79 # 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 AGW CBN OAX SING N N 1 AGW CBN CBL SING N N 2 AGW OAX C8 SING N N 3 AGW C8 OAH SING N N 4 AGW C8 CBO SING N N 5 AGW CBL O10 SING N N 6 AGW CBL CBM SING N N 7 AGW CBM CBO SING N N 8 AGW CBM O14 SING N N 9 AGW CBO OBA SING N N 10 AGW OBA P1 SING N N 11 AGW P1 OAL DOUB N N 12 AGW P1 O15 SING N N 13 AGW P1 OAU SING N N 14 AGW CAN OAC SING N N 15 AGW CAN CBC SING N N 16 AGW OAU CBG SING N N 17 AGW CBG CBC SING N N 18 AGW CBG CBD SING N N 19 AGW CBC OAR SING N N 20 AGW CBD O12 SING N N 21 AGW CBD CBH SING N N 22 AGW OAR CBH SING N N 23 AGW O12 C SING N N 24 AGW CBH CAO SING N N 25 AGW CBH O1 SING N N 26 AGW C16 C15 DOUB Y N 27 AGW C16 C11 SING Y N 28 AGW CAO OAD SING N N 29 AGW C15 C14 SING Y N 30 AGW C C11 SING N N 31 AGW C O11 DOUB N N 32 AGW C11 C12 DOUB Y N 33 AGW C14 C13 DOUB Y N 34 AGW O1 C1 SING N N 35 AGW C12 C13 SING Y N 36 AGW O5 C1 SING N N 37 AGW O5 C5 SING N N 38 AGW C1 C2 SING N N 39 AGW C5 C6 SING N N 40 AGW C5 C4 SING N N 41 AGW O6 C6 SING N N 42 AGW C4 O4 SING N N 43 AGW C4 C3 SING N N 44 AGW C2 O2 SING N N 45 AGW C2 C3 SING N N 46 AGW C3 O3 SING N N 47 AGW CAO H1 SING N N 48 AGW CAO H2 SING N N 49 AGW OAD H3 SING N N 50 AGW CBD H4 SING N N 51 AGW CBC H5 SING N N 52 AGW CAN H6 SING N N 53 AGW CAN H7 SING N N 54 AGW OAC H8 SING N N 55 AGW CBG H9 SING N N 56 AGW O15 H10 SING N N 57 AGW CBO H11 SING N N 58 AGW CBM H12 SING N N 59 AGW O14 H13 SING N N 60 AGW CBL H14 SING N N 61 AGW O10 H15 SING N N 62 AGW CBN H16 SING N N 63 AGW CBN H17 SING N N 64 AGW C8 H18 SING N N 65 AGW OAH H19 SING N N 66 AGW O2 H20 SING N N 67 AGW C2 H21 SING N N 68 AGW C3 H22 SING N N 69 AGW O3 H23 SING N N 70 AGW C4 H24 SING N N 71 AGW O4 H25 SING N N 72 AGW C5 H26 SING N N 73 AGW C6 H27 SING N N 74 AGW C6 H28 SING N N 75 AGW O6 H29 SING N N 76 AGW C1 H30 SING N N 77 AGW C12 H31 SING N N 78 AGW C13 H32 SING N N 79 AGW C14 H33 SING N N 80 AGW C15 H34 SING N N 81 AGW C16 H35 SING N N 82 # 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 AGW SMILES ACDLabs 12.01 "O=C(OC3C(OC1OC(CO)C(O)C(O)C1O)(OC(CO)C3OP(=O)(OC2C(O)C(O)COC2O)O)CO)c4ccccc4" AGW InChI InChI 1.03 ;InChI=1S/C24H35O19P/c25-6-12-15(30)16(31)17(32)23(38-12)41-24(9-27)20(39-21(33)10-4-2-1-3-5-10)18(13(7-26)40-24)42-44(35,36)43-19-14(29)11(28)8-37-22(19)34/h1-5,11-20,22-23,25-32,34H,6-9H2,(H,35,36)/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,22+,23+,24-/m0/s1 ; AGW InChIKey InChI 1.03 LMASXRQPXQBKBC-GJRQBPJOSA-N AGW SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2OC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]1O" AGW SMILES CACTVS 3.385 "OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[P](O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[CH]2OC(=O)c4ccccc4)[CH](O)[CH](O)[CH]1O" AGW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)CO)OP(=O)(O)O[C@@H]4[C@H]([C@H](CO[C@H]4O)O)O" AGW SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)OP(=O)(O)OC4C(C(COC4O)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 AGW "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-4-{[(R)-hydroxy{[(2R,3R,4S,5S)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl]oxy}phosphoryl]oxy}-2-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-3-yl benzoate (non-preferred name) ; AGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AGW "Create component" 2014-03-20 PDBJ AGW "Initial release" 2015-08-19 RCSB #