data_A32 # _chem_comp.id A32 _chem_comp.name "(3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N3 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BMSC-0010 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 471.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A32 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JQY _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 A32 C1 C1 C 0 1 N N R 50.204 2.131 -1.649 -3.811 0.708 0.925 C1 A32 1 A32 O1 O1 O 0 1 N N N 50.409 0.684 -1.520 -3.809 -0.705 0.709 O1 A32 2 A32 C2 C2 C 0 1 N N R 50.912 3.024 -0.590 -5.233 1.169 1.251 C2 A32 3 A32 O2 O2 O 0 1 N N N 52.340 3.037 -0.663 -5.682 0.525 2.445 O2 A32 4 A32 C3 C3 C 0 1 N N S 50.495 2.536 0.812 -6.158 0.797 0.087 C3 A32 5 A32 O3 O3 O 0 1 N N N 50.990 3.494 1.729 -7.457 1.350 0.310 O3 A32 6 A32 C4 C4 C 0 1 N N R 48.931 2.676 0.852 -5.568 1.367 -1.208 C4 A32 7 A32 O4 O4 O 0 1 N N N 48.554 4.036 0.938 -5.602 2.794 -1.161 O4 A32 8 A32 C5 C5 C 0 1 N N R 48.246 1.919 -0.296 -4.121 0.889 -1.349 C5 A32 9 A32 O5 O5 O 0 1 N N N 48.785 2.366 -1.564 -3.347 1.368 -0.251 O5 A32 10 A32 C6 C6 C 0 1 N N N 46.709 2.026 -0.323 -3.534 1.424 -2.657 C6 A32 11 A32 O6 O6 O 0 1 N N N 46.130 1.097 -1.210 -2.226 0.882 -2.848 O6 A32 12 A32 "C1'" "C1'" C 0 1 Y N N 50.122 -0.016 -2.754 -2.510 -1.078 0.559 "C1'" A32 13 A32 "C2'" "C2'" C 0 1 Y N N 50.980 0.095 -3.847 -2.199 -2.388 0.222 "C2'" A32 14 A32 "C3'" "C3'" C 0 1 Y N N 50.649 -0.610 -5.019 -0.880 -2.771 0.063 "C3'" A32 15 A32 "C4'" "C4'" C 0 1 Y N N 49.452 -1.398 -4.968 0.136 -1.856 0.249 "C4'" A32 16 A32 "C5'" "C5'" C 0 1 Y N N 48.599 -1.491 -3.849 -0.167 -0.538 0.594 "C5'" A32 17 A32 "C6'" "C6'" C 0 1 Y N N 48.951 -0.762 -2.676 -1.498 -0.151 0.749 "C6'" A32 18 A32 "N1'" "N1'" N 1 1 N N N 51.394 -0.653 -6.217 -0.557 -4.168 -0.303 "N1'" A32 19 A32 "O1'" "O1'" O -1 1 N N N 50.848 -1.325 -7.161 0.605 -4.509 -0.438 "O1'" A32 20 A32 "O2'" "O2'" O 0 1 N N N 52.526 -0.137 -6.344 -1.452 -4.977 -0.468 "O2'" A32 21 A32 "C7'" "C7'" C 0 1 N N N 47.386 -2.225 -3.744 0.919 0.445 0.795 "C7'" A32 22 A32 "O3'" "O3'" O 0 1 N N N 46.991 -2.333 -2.524 0.653 1.592 1.094 "O3'" A32 23 A32 "N2'" "N2'" N 0 1 N N N 46.744 -2.657 -4.709 2.205 0.069 0.645 "N2'" A32 24 A32 O1B O1* O 0 1 N N N 48.119 -8.653 -4.099 9.342 0.671 -1.144 O1B A32 25 A32 C2B C2* C 0 1 N N N 49.248 -7.863 -4.365 9.418 1.207 0.177 C2B A32 26 A32 C3B C3* C 0 1 N N N 49.144 -6.563 -5.124 8.063 1.795 0.574 C3B A32 27 A32 "N4'" N4* N 0 1 N N N 47.881 -6.243 -5.871 7.054 0.728 0.602 "N4'" A32 28 A32 C5B C5* C 0 1 N N N 46.898 -7.380 -5.823 7.013 0.152 -0.749 C5B A32 29 A32 C6B C6* C 0 1 N N N 46.844 -8.132 -4.496 8.394 -0.395 -1.113 C6B A32 30 A32 C7B C7* C 0 1 N N N 47.247 -4.907 -5.647 5.756 1.381 0.822 C7B A32 31 A32 "C8'" C8* C 0 1 N N N 47.324 -3.861 -6.750 4.632 0.363 0.614 "C8'" A32 32 A32 "C9'" C9* C 0 1 N N N 46.869 -2.516 -6.112 3.281 1.043 0.843 "C9'" A32 33 A32 H11 1H1 H 0 1 N N N 50.656 2.420 -2.609 -3.152 0.948 1.759 H11 A32 34 A32 H21 1H2 H 0 1 N N N 50.592 4.056 -0.798 -5.243 2.249 1.393 H21 A32 35 A32 HO21 1HO2 H 0 0 N N N 52.611 3.040 -1.574 -5.070 0.781 3.148 HO21 A32 36 A32 H31 1H3 H 0 1 N N N 50.848 1.518 1.034 -6.232 -0.288 0.010 H31 A32 37 A32 HO31 1HO3 H 0 0 N N N 51.101 3.089 2.581 -7.782 0.974 1.139 HO31 A32 38 A32 H41 1H4 H 0 1 N N N 48.567 2.187 1.768 -6.151 1.016 -2.060 H41 A32 39 A32 HO41 1HO4 H 0 0 N N N 48.469 4.285 1.851 -6.530 3.049 -1.067 HO41 A32 40 A32 H51 1H5 H 0 1 N N N 48.465 0.856 -0.118 -4.099 -0.201 -1.361 H51 A32 41 A32 H61 1H6 H 0 1 N N N 46.444 3.037 -0.667 -3.474 2.511 -2.611 H61 A32 42 A32 H62 2H6 H 0 1 N N N 46.325 1.831 0.689 -4.174 1.131 -3.489 H62 A32 43 A32 HO1 1HO H 0 1 N N N 46.000 1.506 -2.057 -1.893 1.244 -3.681 HO1 A32 44 A32 "H2'1" "1H2'" H 0 0 N N N 51.871 0.703 -3.796 -2.990 -3.108 0.075 "H2'1" A32 45 A32 "H4'1" "1H4'" H 0 0 N N N 49.185 -1.961 -5.850 1.165 -2.160 0.128 "H4'1" A32 46 A32 "H6'1" "1H6'" H 0 0 N N N 48.346 -0.787 -1.782 -1.739 0.867 1.015 "H6'1" A32 47 A32 HN21 1HN2 H 0 0 N N N 45.969 -3.229 -4.440 2.417 -0.847 0.405 HN21 A32 48 A32 H2A1 1H2* H 0 0 N N N 49.832 -8.497 -5.048 10.176 1.989 0.208 H2A1 A32 49 A32 "H2'2" 2H2* H 0 0 N N N 49.662 -7.599 -3.381 9.688 0.414 0.874 "H2'2" A32 50 A32 "H3'1" 1H3* H 0 0 N N N 49.903 -6.656 -5.915 7.770 2.554 -0.151 "H3'1" A32 51 A32 "H3'2" 2H3* H 0 0 N N N 49.275 -5.762 -4.382 8.140 2.248 1.563 "H3'2" A32 52 A32 "H5'1" 1H5* H 0 0 N N N 47.229 -8.108 -6.579 6.283 -0.657 -0.776 "H5'1" A32 53 A32 "H5'2" 2H5* H 0 0 N N N 45.897 -6.964 -6.012 6.728 0.923 -1.464 "H5'2" A32 54 A32 H6A1 1H6* H 0 0 N N N 46.521 -7.419 -3.723 8.349 -0.869 -2.094 H6A1 A32 55 A32 "H6'2" 2H6* H 0 0 N N N 46.144 -8.974 -4.603 8.700 -1.131 -0.369 "H6'2" A32 56 A32 "H7'1" 1H7* H 0 0 N N N 47.824 -4.470 -4.819 5.638 2.202 0.115 "H7'1" A32 57 A32 "H7'2" 2H7* H 0 0 N N N 46.178 -5.096 -5.471 5.712 1.768 1.839 "H7'2" A32 58 A32 "H8'1" 1H8* H 0 0 N N N 46.684 -4.134 -7.602 4.751 -0.458 1.321 "H8'1" A32 59 A32 "H8'2" 2H8* H 0 0 N N N 48.352 -3.778 -7.132 4.676 -0.024 -0.404 "H8'2" A32 60 A32 "H9'1" 1H9* H 0 0 N N N 47.621 -1.743 -6.329 3.163 1.864 0.136 "H9'1" A32 61 A32 "H9'2" 2H9* H 0 0 N N N 45.896 -2.226 -6.535 3.237 1.431 1.861 "H9'2" A32 62 # # 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 A32 C1 O1 SING N N 1 A32 C1 C2 SING N N 2 A32 C1 O5 SING N N 3 A32 C1 H11 SING N N 4 A32 O1 "C1'" SING N N 5 A32 C2 O2 SING N N 6 A32 C2 C3 SING N N 7 A32 C2 H21 SING N N 8 A32 O2 HO21 SING N N 9 A32 C3 O3 SING N N 10 A32 C3 C4 SING N N 11 A32 C3 H31 SING N N 12 A32 O3 HO31 SING N N 13 A32 C4 O4 SING N N 14 A32 C4 C5 SING N N 15 A32 C4 H41 SING N N 16 A32 O4 HO41 SING N N 17 A32 C5 O5 SING N N 18 A32 C5 C6 SING N N 19 A32 C5 H51 SING N N 20 A32 C6 O6 SING N N 21 A32 C6 H61 SING N N 22 A32 C6 H62 SING N N 23 A32 O6 HO1 SING N N 24 A32 "C1'" "C2'" DOUB Y N 25 A32 "C1'" "C6'" SING Y N 26 A32 "C2'" "C3'" SING Y N 27 A32 "C2'" "H2'1" SING N N 28 A32 "C3'" "C4'" DOUB Y N 29 A32 "C3'" "N1'" SING N N 30 A32 "C4'" "C5'" SING Y N 31 A32 "C4'" "H4'1" SING N N 32 A32 "C5'" "C6'" DOUB Y N 33 A32 "C5'" "C7'" SING N N 34 A32 "C6'" "H6'1" SING N N 35 A32 "N1'" "O1'" SING N N 36 A32 "N1'" "O2'" DOUB N N 37 A32 "C7'" "O3'" DOUB N N 38 A32 "C7'" "N2'" SING N N 39 A32 "N2'" "C9'" SING N N 40 A32 "N2'" HN21 SING N N 41 A32 O1B C2B SING N N 42 A32 O1B C6B SING N N 43 A32 C2B C3B SING N N 44 A32 C2B H2A1 SING N N 45 A32 C2B "H2'2" SING N N 46 A32 C3B "N4'" SING N N 47 A32 C3B "H3'1" SING N N 48 A32 C3B "H3'2" SING N N 49 A32 "N4'" C5B SING N N 50 A32 "N4'" C7B SING N N 51 A32 C5B C6B SING N N 52 A32 C5B "H5'1" SING N N 53 A32 C5B "H5'2" SING N N 54 A32 C6B H6A1 SING N N 55 A32 C6B "H6'2" SING N N 56 A32 C7B "C8'" SING N N 57 A32 C7B "H7'1" SING N N 58 A32 C7B "H7'2" SING N N 59 A32 "C8'" "C9'" SING N N 60 A32 "C8'" "H8'1" SING N N 61 A32 "C8'" "H8'2" SING N N 62 A32 "C9'" "H9'1" SING N N 63 A32 "C9'" "H9'2" SING N N 64 # # 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 A32 SMILES ACDLabs 10.04 "[O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCCN2CCOCC2)c3" A32 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O" A32 SMILES CACTVS 3.341 "OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[CH](O)[CH](O)[CH]1O" A32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCOCC3" A32 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCOCC3" A32 InChI InChI 1.03 "InChI=1S/C20H29N3O10/c24-11-15-16(25)17(26)18(27)20(33-15)32-14-9-12(8-13(10-14)23(29)30)19(28)21-2-1-3-22-4-6-31-7-5-22/h8-10,15-18,20,24-27H,1-7,11H2,(H,21,28)/t15-,16+,17+,18-,20+/m1/s1" A32 InChIKey InChI 1.03 CBPMHEKCQNCVNT-QTVCLEQKSA-N # # 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 A32 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(alpha-D-galactopyranosyloxy)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide" A32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3-morpholin-4-ylpropyl)-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 A32 "Create component" 2001-08-16 RCSB A32 "Modify descriptor" 2011-06-04 RCSB A32 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A32 _pdbx_chem_comp_synonyms.name BMSC-0010 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##