data_1DM
# 
_chem_comp.id                                    1DM 
_chem_comp.name                                  N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 N4 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-17 
_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                        556.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1DM 
_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        1PZI 
_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 
1DM C21  C21  C 0  1 N N N 6.036  6.955  39.794 5.148  2.856  2.068  C21  1DM 1  
1DM C22  C22  C 0  1 N N N 5.964  7.667  38.447 6.275  3.786  1.618  C22  1DM 2  
1DM O22  O22  O 0  1 N N N 4.607  7.692  37.997 5.860  4.526  0.470  O22  1DM 3  
1DM C23  C23  C 0  1 N N N 4.173  6.348  37.787 5.625  3.585  -0.577 C23  1DM 4  
1DM C24  C24  C 0  1 N N N 4.184  5.608  39.116 4.481  2.649  -0.183 C24  1DM 5  
1DM N20  N20  N 0  1 N N N 5.548  5.581  39.657 4.864  1.880  1.008  N20  1DM 6  
1DM C20  C20  C 0  1 N N N 5.505  4.966  40.984 3.671  1.133  1.430  C20  1DM 7  
1DM C19  C19  C 0  1 N N N 6.169  3.577  41.050 3.264  0.156  0.326  C19  1DM 8  
1DM C30  C30  C 0  1 N N N 5.142  2.532  41.518 4.361  -0.895 0.145  C30  1DM 9  
1DM N19  N19  N 0  1 N N N 5.805  1.405  42.194 3.919  -1.902 -0.829 N19  1DM 10 
1DM C25  C25  C 0  1 N N N 6.416  1.866  43.453 5.091  -2.733 -1.139 C25  1DM 11 
1DM C26  C26  C 0  1 N N N 7.020  0.685  44.212 4.749  -3.695 -2.277 C26  1DM 12 
1DM O23  O23  O 0  1 N N N 5.975  -0.256 44.503 4.440  -2.954 -3.458 O23  1DM 13 
1DM C27  C27  C 0  1 N N N 5.431  -0.772 43.278 3.276  -2.178 -3.176 C27  1DM 14 
1DM C28  C28  C 0  1 N N N 4.802  0.366  42.471 3.580  -1.177 -2.061 C28  1DM 15 
1DM N18  N18  N 0  1 N N N 6.844  3.109  39.808 2.011  -0.506 0.697  N18  1DM 16 
1DM C13  C13  C 0  1 N N N 6.318  2.947  38.574 0.835  0.126  0.510  C13  1DM 17 
1DM O17  O17  O 0  1 N N N 5.153  3.172  38.236 0.806  1.203  -0.052 O17  1DM 18 
1DM C11  C11  C 0  1 Y N N 7.318  2.396  37.533 -0.420 -0.493 0.988  C11  1DM 19 
1DM C12  C12  C 0  1 Y N N 6.838  1.851  36.346 -1.639 0.158  0.795  C12  1DM 20 
1DM C10  C10  C 0  1 Y N N 8.689  2.407  37.782 -0.390 -1.730 1.633  C10  1DM 21 
1DM C9   C9   C 0  1 Y N N 9.577  1.887  36.844 -1.563 -2.305 2.077  C9   1DM 22 
1DM N14  N14  N 1  1 N N N 10.894 1.915  37.071 -1.530 -3.617 2.761  N14  1DM 23 
1DM O15  O15  O -1 1 N N N 11.320 2.362  38.137 -0.467 -4.188 2.930  O15  1DM 24 
1DM O16  O16  O 0  1 N N N 11.688 1.516  36.218 -2.564 -4.126 3.154  O16  1DM 25 
1DM C8   C8   C 0  1 Y N N 9.089  1.360  35.660 -2.770 -1.656 1.890  C8   1DM 26 
1DM C7   C7   C 0  1 Y N N 7.720  1.341  35.399 -2.811 -0.427 1.245  C7   1DM 27 
1DM O1   O1   O 0  1 N N N 7.246  0.793  34.246 -4.000 0.204  1.059  O1   1DM 28 
1DM C1   C1   C 0  1 N N R 7.113  1.640  33.141 -3.732 1.367  0.274  C1   1DM 29 
1DM O5   O5   O 0  1 N N N 8.420  2.092  32.765 -3.300 0.972  -1.027 O5   1DM 30 
1DM C5   C5   C 0  1 N N R 9.286  1.003  32.342 -4.268 0.061  -1.545 C5   1DM 31 
1DM C6   C6   C 0  1 N N N 10.666 1.574  31.954 -3.753 -0.537 -2.855 C6   1DM 32 
1DM O6   O6   O 0  1 N N N 11.212 2.243  33.084 -2.589 -1.324 -2.595 O6   1DM 33 
1DM C4   C4   C 0  1 N N R 8.700  0.144  31.217 -5.584 0.798  -1.804 C4   1DM 34 
1DM O4   O4   O 0  1 N N N 8.644  0.859  29.979 -5.365 1.867  -2.726 O4   1DM 35 
1DM C3   C3   C 0  1 N N S 7.293  -0.340 31.584 -6.110 1.362  -0.479 C3   1DM 36 
1DM O3   O3   O 0  1 N N N 6.706  -0.999 30.466 -7.258 2.178  -0.724 O3   1DM 37 
1DM C2   C2   C 0  1 N N R 6.418  0.837  32.023 -5.006 2.209  0.164  C2   1DM 38 
1DM O2   O2   O 0  1 N N N 5.178  0.304  32.491 -5.418 2.625  1.467  O2   1DM 39 
1DM H211 1H21 H 0  0 N N N 7.059  6.994  40.234 4.252  3.443  2.270  H211 1DM 40 
1DM H212 2H21 H 0  0 N N N 5.494  7.514  40.592 5.451  2.331  2.974  H212 1DM 41 
1DM H221 1H22 H 0  0 N N N 6.416  8.685  38.482 6.520  4.476  2.425  H221 1DM 42 
1DM H222 2H22 H 0  0 N N N 6.650  7.215  37.693 7.156  3.194  1.368  H222 1DM 43 
1DM H231 1H23 H 0  0 N N N 3.180  6.297  37.281 5.360  4.117  -1.490 H231 1DM 44 
1DM H232 2H23 H 0  0 N N N 4.773  5.825  37.006 6.529  3.000  -0.748 H232 1DM 45 
1DM H241 1H24 H 0  0 N N N 3.453  6.036  39.841 4.271  1.966  -1.005 H241 1DM 46 
1DM H242 2H24 H 0  0 N N N 3.746  4.586  39.031 3.590  3.238  0.036  H242 1DM 47 
1DM H201 1H20 H 0  0 N N N 5.946  5.648  41.747 2.854  1.830  1.618  H201 1DM 48 
1DM H202 2H20 H 0  0 N N N 4.456  4.917  41.360 3.893  0.579  2.342  H202 1DM 49 
1DM H19  H19  H 0  1 N N N 6.998  3.695  41.785 3.125  0.700  -0.608 H19  1DM 50 
1DM H301 1H30 H 0  0 N N N 4.353  2.989  42.159 5.270  -0.414 -0.217 H301 1DM 51 
1DM H302 2H30 H 0  0 N N N 4.496  2.184  40.677 4.562  -1.379 1.101  H302 1DM 52 
1DM H251 1H25 H 0  0 N N N 7.162  2.675  43.281 5.920  -2.093 -1.440 H251 1DM 53 
1DM H252 2H25 H 0  0 N N N 5.693  2.438  44.080 5.375  -3.303 -0.254 H252 1DM 54 
1DM H261 1H26 H 0  0 N N N 7.874  0.219  43.667 5.601  -4.346 -2.470 H261 1DM 55 
1DM H262 2H26 H 0  0 N N N 7.574  1.003  45.125 3.888  -4.300 -1.994 H262 1DM 56 
1DM H271 1H27 H 0  0 N N N 6.189  -1.335 42.686 2.973  -1.639 -4.074 H271 1DM 57 
1DM H272 2H27 H 0  0 N N N 4.713  -1.606 43.456 2.468  -2.838 -2.860 H272 1DM 58 
1DM H281 1H28 H 0  0 N N N 3.897  0.782  42.972 2.704  -0.552 -1.885 H281 1DM 59 
1DM H282 2H28 H 0  0 N N N 4.315  -0.003 41.538 4.420  -0.549 -2.356 H282 1DM 60 
1DM H18  H18  H 0  1 N N N 7.832  2.857  39.801 2.027  -1.398 1.077  H18  1DM 61 
1DM H12  H12  H 0  1 N N N 5.752  1.823  36.154 -1.669 1.116  0.296  H12  1DM 62 
1DM H10  H10  H 0  1 N N N 9.073  2.829  38.725 0.551  -2.238 1.784  H10  1DM 63 
1DM H8   H8   H 0  1 N N N 9.796  0.952  34.918 -3.685 -2.110 2.240  H8   1DM 64 
1DM H1   H1   H 0  1 N N N 6.494  2.541  33.360 -2.949 1.955  0.753  H1   1DM 65 
1DM H5   H5   H 0  1 N N N 9.390  0.307  33.207 -4.436 -0.738 -0.823 H5   1DM 66 
1DM H61  1H6  H 0  1 N N N 11.351 0.795  31.545 -3.501 0.267  -3.547 H61  1DM 67 
1DM H62  2H6  H 0  1 N N N 10.620 2.226  31.051 -4.526 -1.166 -3.296 H62  1DM 68 
1DM HO6  HO6  H 0  1 N N N 12.061 2.594  32.845 -2.298 -1.682 -3.445 HO6  1DM 69 
1DM H4   H4   H 0  1 N N N 9.376  -0.732 31.089 -6.314 0.102  -2.219 H4   1DM 70 
1DM HO4  HO4  H 0  1 N N N 8.280  0.326  29.281 -6.217 2.305  -2.855 HO4  1DM 71 
1DM H3   H3   H 0  1 N N N 7.368  -1.057 32.434 -6.378 0.543  0.188  H3   1DM 72 
1DM HO3  HO3  H 0  1 N N N 5.833  -1.299 30.693 -7.545 2.520  0.133  HO3  1DM 73 
1DM H2   H2   H 0  1 N N N 6.245  1.530  31.167 -4.811 3.085  -0.454 H2   1DM 74 
1DM HO2  HO2  H 0  1 N N N 4.749  -0.190 31.802 -4.692 3.147  1.836  HO2  1DM 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 
1DM C21 C22  SING N N 1  
1DM C21 N20  SING N N 2  
1DM C21 H211 SING N N 3  
1DM C21 H212 SING N N 4  
1DM C22 O22  SING N N 5  
1DM C22 H221 SING N N 6  
1DM C22 H222 SING N N 7  
1DM O22 C23  SING N N 8  
1DM C23 C24  SING N N 9  
1DM C23 H231 SING N N 10 
1DM C23 H232 SING N N 11 
1DM C24 N20  SING N N 12 
1DM C24 H241 SING N N 13 
1DM C24 H242 SING N N 14 
1DM N20 C20  SING N N 15 
1DM C20 C19  SING N N 16 
1DM C20 H201 SING N N 17 
1DM C20 H202 SING N N 18 
1DM C19 C30  SING N N 19 
1DM C19 N18  SING N N 20 
1DM C19 H19  SING N N 21 
1DM C30 N19  SING N N 22 
1DM C30 H301 SING N N 23 
1DM C30 H302 SING N N 24 
1DM N19 C25  SING N N 25 
1DM N19 C28  SING N N 26 
1DM C25 C26  SING N N 27 
1DM C25 H251 SING N N 28 
1DM C25 H252 SING N N 29 
1DM C26 O23  SING N N 30 
1DM C26 H261 SING N N 31 
1DM C26 H262 SING N N 32 
1DM O23 C27  SING N N 33 
1DM C27 C28  SING N N 34 
1DM C27 H271 SING N N 35 
1DM C27 H272 SING N N 36 
1DM C28 H281 SING N N 37 
1DM C28 H282 SING N N 38 
1DM N18 C13  SING N N 39 
1DM N18 H18  SING N N 40 
1DM C13 O17  DOUB N N 41 
1DM C13 C11  SING N N 42 
1DM C11 C12  DOUB Y N 43 
1DM C11 C10  SING Y N 44 
1DM C12 C7   SING Y N 45 
1DM C12 H12  SING N N 46 
1DM C10 C9   DOUB Y N 47 
1DM C10 H10  SING N N 48 
1DM C9  N14  SING N N 49 
1DM C9  C8   SING Y N 50 
1DM N14 O15  SING N N 51 
1DM N14 O16  DOUB N N 52 
1DM C8  C7   DOUB Y N 53 
1DM C8  H8   SING N N 54 
1DM C7  O1   SING N N 55 
1DM O1  C1   SING N N 56 
1DM C1  O5   SING N N 57 
1DM C1  C2   SING N N 58 
1DM C1  H1   SING N N 59 
1DM O5  C5   SING N N 60 
1DM C5  C6   SING N N 61 
1DM C5  C4   SING N N 62 
1DM C5  H5   SING N N 63 
1DM C6  O6   SING N N 64 
1DM C6  H61  SING N N 65 
1DM C6  H62  SING N N 66 
1DM O6  HO6  SING N N 67 
1DM C4  O4   SING N N 68 
1DM C4  C3   SING N N 69 
1DM C4  H4   SING N N 70 
1DM O4  HO4  SING N N 71 
1DM C3  O3   SING N N 72 
1DM C3  C2   SING N N 73 
1DM C3  H3   SING N N 74 
1DM O3  HO3  SING N N 75 
1DM C2  O2   SING N N 76 
1DM C2  H2   SING N N 77 
1DM O2  HO2  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 
1DM SMILES           ACDLabs              10.04 [O-][N+](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NC(CN2CCOCC2)CN3CCOCC3)c4 
1DM InChI            InChI                1.02b 
InChI=1/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1/f/h25H 
1DM InChIKey         InChI                1.02b MCMWCTMAKPQTPI-NJAGCFDDDP 
1DM SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOCC4)[C@H](O)[C@@H](O)[C@H]1O 
1DM SMILES           CACTVS               3.341 OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOCC4)[CH](O)[CH](O)[CH]1O 
1DM 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)NC(CN3CCOCC3)CN4CCOCC4 
1DM SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(CN3CCOCC3)CN4CCOCC4 
# 
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 
1DM "SYSTEMATIC NAME" ACDLabs              10.04 3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide                         
1DM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1,3-di(morpholin-4-yl)propan-2-yl]-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzamide 
# 
