data_70B # _chem_comp.id 70B _chem_comp.name "Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 N2 O12 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-03 _chem_comp.pdbx_modified_date 2014-09-05 _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 624.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70B _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 4BLJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 70B NA NA N 0 1 N N N -16.629 8.457 -1.495 -5.079 -0.180 -0.889 NA 70B 1 70B OA OA O 0 1 N N N -15.951 7.614 -3.430 -5.468 -0.112 1.297 OA 70B 2 70B C1A C1A C 0 1 N N N -15.674 8.186 -2.363 -5.820 0.192 0.174 C1A 70B 3 70B C1B C1B C 0 1 N N N -13.992 12.470 -0.249 -10.929 3.211 1.669 C1B 70B 4 70B C1C C1C C 0 1 N N S -20.355 8.992 -1.445 -1.393 -0.803 -0.274 C1C 70B 5 70B C1D C1D C 0 1 N N R -24.882 9.786 -2.378 2.207 -2.485 1.776 C1D 70B 6 70B C1E C1E C 0 1 N N N -25.433 10.538 -3.621 1.855 -3.234 3.063 C1E 70B 7 70B C1F C1F C 0 1 N N N -26.967 8.441 1.480 5.821 0.190 -0.174 C1F 70B 8 70B C1G C1G C 0 1 Y N N -29.004 8.144 5.203 9.389 2.428 0.405 C1G 70B 9 70B C1H C1H C 0 1 N N N -27.828 11.566 5.808 10.931 3.206 -1.674 C1H 70B 10 70B N1E N1E N 0 1 N N N -26.131 9.425 1.179 5.079 -0.178 0.889 N1E 70B 11 70B O1A O1A O 0 1 N N N -12.930 11.702 -0.728 -9.744 2.462 1.944 O1A 70B 12 70B O1D O1D O 0 1 N N N -23.596 10.357 -2.089 1.176 -1.542 1.477 O1D 70B 13 70B O1E O1E O 0 1 N N N -23.244 9.280 1.369 2.938 0.701 -0.823 O1E 70B 14 70B O1F O1F O 0 1 N N N -24.575 10.173 -4.695 0.678 -4.016 2.852 O1F 70B 15 70B O1G O1G O 0 1 N N N -27.107 7.426 0.741 5.469 -0.117 -1.296 O1G 70B 16 70B O1H O1H O 0 1 N N N -28.438 10.327 5.802 9.746 2.456 -1.948 O1H 70B 17 70B S1C S1C S 0 1 N N N -21.364 10.332 -0.789 0.000 0.327 -0.002 S1C 70B 18 70B C2A C2A C 0 1 Y N N -14.368 8.842 -2.220 -7.062 0.969 -0.026 C2A 70B 19 70B C2C C2C C 0 1 N N R -18.903 9.332 -1.392 -2.687 0.004 -0.401 C2C 70B 20 70B C2D C2D C 0 1 N N S -22.971 9.729 -0.930 1.393 -0.802 0.274 C2D 70B 21 70B C2F C2F C 0 1 Y N N -28.402 9.319 4.877 8.993 2.080 -0.880 C2F 70B 22 70B O2D O2D O 0 1 N N N -26.024 11.405 -1.030 3.431 -0.851 3.073 O2D 70B 23 70B C3A C3A C 0 1 Y N N -13.276 8.246 -2.683 -7.469 1.320 -1.315 C3A 70B 24 70B C3C C3C C 0 1 N N S -18.012 8.145 -1.732 -3.849 -0.951 -0.691 C3C 70B 25 70B C3D C3D C 0 1 N N R -23.869 9.957 0.282 2.688 0.005 0.400 C3D 70B 26 70B C3F C3F C 0 1 Y N N -27.733 9.501 3.705 7.832 1.352 -1.074 C3F 70B 27 70B C4A C4A C 0 1 Y N N -12.084 8.796 -2.503 -8.628 2.045 -1.498 C4A 70B 28 70B C4C C4C C 0 1 N N R -18.401 6.921 -0.922 -3.535 -1.750 -1.959 C4C 70B 29 70B C4D C4D C 0 1 N N S -25.274 9.368 0.034 3.849 -0.949 0.692 C4D 70B 30 70B C4F C4F C 0 1 Y N N -27.675 8.404 2.813 7.063 0.968 0.025 C4F 70B 31 70B O4C O4C O 0 1 N N N -18.099 7.123 0.463 -3.432 -0.859 -3.072 O4C 70B 32 70B O4K O4K O 0 1 N N N -18.641 10.423 -2.293 -2.936 0.704 0.820 O4K 70B 33 70B C5A C5A C 0 1 Y N N -12.003 9.943 -1.813 -9.389 2.427 -0.409 C5A 70B 34 70B C5C C5C C 0 1 N N R -19.870 6.668 -1.075 -2.208 -2.490 -1.771 C5C 70B 35 70B C5D C5D C 0 1 N N R -25.844 9.990 -1.248 3.534 -1.745 1.963 C5D 70B 36 70B C5F C5F C 0 1 Y N N -28.286 7.179 3.147 7.469 1.323 1.313 C5F 70B 37 70B O5C O5C O 0 1 N N N -20.632 7.830 -0.643 -1.176 -1.546 -1.475 O5C 70B 38 70B C6A C6A C 0 1 Y N N -13.072 10.569 -1.399 -8.992 2.084 0.877 C6A 70B 39 70B C6C C6C C 0 1 N N N -20.415 5.517 -0.244 -1.857 -3.243 -3.056 C6C 70B 40 70B C6F C6F C 0 1 Y N N -28.941 7.023 4.355 8.627 2.049 1.495 C6F 70B 41 70B C7A C7A C 0 1 Y N N -14.261 10.049 -1.602 -7.834 1.351 1.071 C7A 70B 42 70B O6C O6C O 0 1 N N N -21.789 5.313 -0.447 -0.681 -4.025 -2.843 O6C 70B 43 70B HA HA H 0 1 N N N -16.380 8.899 -0.633 -5.363 0.059 -1.785 HA 70B 44 70B H3C H3C H 0 1 N N N -18.151 7.908 -2.797 -3.978 -1.633 0.150 H3C 70B 45 70B H1B1 H1B1 H 0 0 N N N -13.599 13.357 0.270 -10.665 4.135 1.155 H1B1 70B 46 70B H1B2 H1B2 H 0 0 N N N -14.623 12.788 -1.092 -11.594 2.622 1.038 H1B2 70B 47 70B H1B3 H1B3 H 0 0 N N N -14.591 11.870 0.452 -11.434 3.449 2.605 H1B3 70B 48 70B H1C H1C H 0 1 N N N -20.673 8.838 -2.487 -1.474 -1.489 0.569 H1C 70B 49 70B H2C H2C H 0 1 N N N -18.662 9.651 -0.367 -2.592 0.720 -1.219 H2C 70B 50 70B H1D H1D H 0 1 N N N -24.794 8.714 -2.610 2.299 -3.196 0.955 H1D 70B 51 70B H1E1 H1E1 H 0 0 N N N -26.467 10.227 -3.832 2.682 -3.889 3.340 H1E1 70B 52 70B H1E2 H1E2 H 0 0 N N N -25.403 11.625 -3.457 1.676 -2.517 3.864 H1E2 70B 53 70B H5D H5D H 0 1 N N N -26.805 9.511 -1.487 4.330 -2.466 2.149 H5D 70B 54 70B H1F H1F H 0 1 N N N -24.862 10.605 -5.491 0.396 -4.520 3.628 H1F 70B 55 70B H1E H1E H 0 1 N N N -26.098 10.231 1.770 5.360 0.067 1.785 H1E 70B 56 70B H1G H1G H 0 1 N N N -29.544 8.069 6.136 10.298 2.993 0.553 H1G 70B 57 70B H6F H6F H 0 1 N N N -29.386 6.080 4.636 8.941 2.322 2.491 H6F 70B 58 70B H1H1 H1H1 H 0 0 N N N -28.096 12.103 6.730 10.666 4.131 -1.163 H1H1 70B 59 70B H1H2 H1H2 H 0 0 N N N -26.736 11.437 5.763 11.595 2.618 -1.040 H1H2 70B 60 70B H1H3 H1H3 H 0 0 N N N -28.166 12.145 4.936 11.437 3.440 -2.611 H1H3 70B 61 70B H4D H4D H 0 1 N N N -25.114 8.304 -0.195 3.978 -1.634 -0.146 H4D 70B 62 70B H2D H2D H 0 1 N N N -22.883 8.646 -1.103 1.475 -1.491 -0.567 H2D 70B 63 70B HB HB H 0 1 N N N -23.767 9.391 2.154 2.239 1.321 -1.073 HB 70B 64 70B H3D H3D H 0 1 N N N -23.954 11.035 0.482 2.591 0.723 1.214 H3D 70B 65 70B H3A H3A H 0 1 N N N -13.360 7.307 -3.210 -6.876 1.023 -2.168 H3A 70B 66 70B H7A H7A H 0 1 N N N -15.147 10.576 -1.281 -7.526 1.079 2.070 H7A 70B 67 70B H4K H4K H 0 1 N N N -17.718 10.644 -2.263 -2.237 1.324 1.067 H4K 70B 68 70B H3F H3F H 0 1 N N N -27.265 10.445 3.466 7.523 1.080 -2.072 H3F 70B 69 70B HC HC H 0 1 N N N -26.634 11.541 -0.314 3.227 -1.287 3.912 HC 70B 70 70B H4A H4A H 0 1 N N N -11.196 8.330 -2.904 -8.942 2.315 -2.495 H4A 70B 71 70B H4C H4C H 0 1 N N N -17.846 6.052 -1.305 -4.332 -2.471 -2.142 H4C 70B 72 70B H5A H5A H 0 1 N N N -11.031 10.359 -1.594 -10.296 2.995 -0.558 H5A 70B 73 70B HD HD H 0 1 N N N -18.347 6.351 0.958 -3.234 -1.298 -3.910 HD 70B 74 70B H5C H5C H 0 1 N N N -20.085 6.465 -2.134 -2.300 -3.198 -0.948 H5C 70B 75 70B H5F H5F H 0 1 N N N -28.242 6.353 2.452 6.876 1.028 2.166 H5F 70B 76 70B H6C1 H6C1 H 0 0 N N N -19.877 4.598 -0.519 -2.684 -3.897 -3.331 H6C1 70B 77 70B H6C2 H6C2 H 0 0 N N N -20.244 5.738 0.820 -1.678 -2.527 -3.859 H6C2 70B 78 70B H6A H6A H 0 1 N N N -22.085 4.587 0.090 -0.399 -4.531 -3.618 H6A 70B 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 70B NA C1A SING N N 1 70B NA C3C SING N N 2 70B OA C1A DOUB N N 3 70B C1A C2A SING N N 4 70B C1B O1A SING N N 5 70B C1C S1C SING N N 6 70B C1C C2C SING N N 7 70B C1C O5C SING N N 8 70B C1D C1E SING N N 9 70B C1D O1D SING N N 10 70B C1D C5D SING N N 11 70B C1E O1F SING N N 12 70B C1F N1E SING N N 13 70B C1F O1G DOUB N N 14 70B C1F C4F SING N N 15 70B C1G C2F SING Y N 16 70B C1G C6F DOUB Y N 17 70B C1H O1H SING N N 18 70B N1E C4D SING N N 19 70B O1A C6A SING N N 20 70B O1D C2D SING N N 21 70B O1E C3D SING N N 22 70B O1H C2F SING N N 23 70B S1C C2D SING N N 24 70B C2A C3A SING Y N 25 70B C2A C7A DOUB Y N 26 70B C2C C3C SING N N 27 70B C2C O4K SING N N 28 70B C2D C3D SING N N 29 70B C2F C3F DOUB Y N 30 70B O2D C5D SING N N 31 70B C3A C4A DOUB Y N 32 70B C3C C4C SING N N 33 70B C3D C4D SING N N 34 70B C3F C4F SING Y N 35 70B C4A C5A SING Y N 36 70B C4C O4C SING N N 37 70B C4C C5C SING N N 38 70B C4D C5D SING N N 39 70B C4F C5F DOUB Y N 40 70B C5A C6A DOUB Y N 41 70B C5C O5C SING N N 42 70B C5C C6C SING N N 43 70B C5F C6F SING Y N 44 70B C6A C7A SING Y N 45 70B NA HA SING N N 46 70B C3C H3C SING N N 47 70B C1B H1B1 SING N N 48 70B C1B H1B2 SING N N 49 70B C1B H1B3 SING N N 50 70B C1C H1C SING N N 51 70B C2C H2C SING N N 52 70B C1D H1D SING N N 53 70B C1E H1E1 SING N N 54 70B C1E H1E2 SING N N 55 70B C5D H5D SING N N 56 70B O1F H1F SING N N 57 70B N1E H1E SING N N 58 70B C1G H1G SING N N 59 70B C6F H6F SING N N 60 70B C1H H1H1 SING N N 61 70B C1H H1H2 SING N N 62 70B C1H H1H3 SING N N 63 70B C4D H4D SING N N 64 70B C2D H2D SING N N 65 70B O1E HB SING N N 66 70B C3D H3D SING N N 67 70B C3A H3A SING N N 68 70B C7A H7A SING N N 69 70B O4K H4K SING N N 70 70B C3F H3F SING N N 71 70B O2D HC SING N N 72 70B C4A H4A SING N N 73 70B C4C H4C SING N N 74 70B C5A H5A SING N N 75 70B O4C HD SING N N 76 70B C5C H5C SING N N 77 70B C5F H5F SING N N 78 70B C6C H6C1 SING N N 79 70B C6C H6C2 SING N N 80 70B C6C O6C SING N N 81 70B O6C H6A 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 70B SMILES ACDLabs 12.01 "O=C(c1cccc(OC)c1)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3cccc(OC)c3)C4O)CO" 70B InChI InChI 1.03 ;InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1 ; 70B InChIKey InChI 1.03 QBKIEMZLDPHISU-CWKIZLMASA-N 70B SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O" 70B SMILES CACTVS 3.385 "COc1cccc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4cccc(OC)c4)[CH]3O)[CH]2O" 70B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O" 70B SMILES "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)C(=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)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 70B "SYSTEMATIC NAME" ACDLabs 12.01 "3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside" 70B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(3-methoxyphenyl)carbonylamino]-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]-3-methoxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70B "Create component" 2013-05-03 EBI 70B "Initial release" 2014-05-14 RCSB 70B "Modify descriptor" 2014-09-05 RCSB #