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                    2008-10-14 
_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                        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 InChI            InChI                1.02b InChI=1/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/f/h21H 
A32 InChIKey         InChI                1.02b CBPMHEKCQNCVNT-XRNIRZMIDU                                                                                                                                                                          
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                                                                                                                                    
# 
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 
# 
