data_EJT
# 
_chem_comp.id                                    EJT 
_chem_comp.name                                  "1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H41 N5 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        659.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EJT 
_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        1QGL 
_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 
EJT C1   C1   C 0  1 N N S 13.675 55.728 63.274 -6.278 -0.263 1.367  C1   EJT 1  
EJT O1   O1   O 0  1 N N N 13.370 57.075 63.250 -4.894 -0.117 1.045  O1   EJT 2  
EJT C2   C2   C 0  1 N N S 14.572 55.407 62.109 -6.582 -1.737 1.646  C2   EJT 3  
EJT O2   O2   O 0  1 N N N 14.888 54.037 62.163 -7.972 -1.891 1.941  O2   EJT 4  
EJT C3   C3   C 0  1 N N S 13.835 55.708 60.807 -6.225 -2.563 0.405  C3   EJT 5  
EJT O3   O3   O 0  1 N N N 14.650 55.361 59.701 -6.640 -3.917 0.595  O3   EJT 6  
EJT C4   C4   C 0  1 N N S 12.531 54.913 60.757 -6.948 -1.965 -0.807 C4   EJT 7  
EJT O4   O4   O 0  1 N N N 11.802 55.234 59.584 -6.516 -2.627 -1.997 O4   EJT 8  
EJT C5   C5   C 0  1 N N R 11.696 55.248 61.987 -6.615 -0.474 -0.900 C5   EJT 9  
EJT O5   O5   O 0  1 N N N 12.455 54.964 63.182 -7.071 0.196  0.274  O5   EJT 10 
EJT C6   C6   C 0  1 N N N 10.450 54.405 62.047 -7.305 0.125  -2.128 C6   EJT 11 
EJT O6   O6   O 0  1 N N N 10.776 53.025 62.107 -6.900 1.486  -2.284 O6   EJT 12 
EJT CX1  CX1  C 0  1 N N S 15.787 55.491 76.337 4.264  -4.492 -1.311 CX1  EJT 13 
EJT OX1  OX1  O 0  1 N N N 16.081 56.818 76.056 3.350  -3.425 -1.050 OX1  EJT 14 
EJT CX2  CX2  C 0  1 N N S 15.921 55.231 77.823 3.489  -5.805 -1.442 CX2  EJT 15 
EJT OX2  OX2  O 0  1 N N N 15.676 53.856 78.059 4.401  -6.880 -1.673 OX2  EJT 16 
EJT CX3  CX3  C 0  1 N N S 17.347 55.570 78.264 2.714  -6.060 -0.145 CX3  EJT 17 
EJT OX3  OX3  O 0  1 N N N 17.505 55.287 79.642 2.105  -7.352 -0.193 OX3  EJT 18 
EJT CX4  CX4  C 0  1 N N S 18.352 54.751 77.463 3.695  -5.997 1.031  CX4  EJT 19 
EJT OX4  OX4  O 0  1 N N N 19.662 55.177 77.797 2.974  -6.085 2.262  OX4  EJT 20 
EJT CX5  CX5  C 0  1 N N R 18.106 54.958 75.964 4.455  -4.670 0.976  CX5  EJT 21 
EJT OX5  OX5  O 0  1 N N N 16.727 54.663 75.633 5.199  -4.589 -0.238 OX5  EJT 22 
EJT CX6  CX6  C 0  1 N N N 18.969 54.055 75.108 5.413  -4.584 2.166  CX6  EJT 23 
EJT OX6  OX6  O 0  1 N N N 18.463 52.733 75.119 6.033  -3.297 2.187  OX6  EJT 24 
EJT CB   CB   C 0  1 N N N 9.974  57.871 72.167 2.868  7.608  -0.485 CB   EJT 25 
EJT NZ   NZ   N 0  1 N N N 9.526  56.566 71.771 3.364  8.008  0.834  NZ   EJT 26 
EJT NZ2  NZ2  N 1  1 N N N 9.159  55.460 71.409 4.444  8.289  0.967  NZ2  EJT 27 
EJT NZ3  NZ3  N -1 1 N N N 8.830  54.431 71.069 5.524  8.571  1.101  NZ3  EJT 28 
EJT CF   CF   C 0  1 Y N N 11.014 58.306 71.191 2.324  6.205  -0.413 CF   EJT 29 
EJT CD1  CD1  C 0  1 Y N N 10.652 58.547 69.885 0.994  5.999  -0.106 CD1  EJT 30 
EJT CE1  CE1  C 0  1 Y N N 11.594 58.815 68.924 0.482  4.700  -0.037 CE1  EJT 31 
EJT CD2  CD2  C 0  1 Y N N 12.378 58.354 71.516 3.157  5.130  -0.654 CD2  EJT 32 
EJT CE2  CE2  C 0  1 Y N N 13.314 58.635 70.530 2.659  3.827  -0.589 CE2  EJT 33 
EJT CZ   CZ   C 0  1 Y N N 12.941 58.865 69.215 1.319  3.612  -0.273 CZ   EJT 34 
EJT C    C    C 0  1 N N N 10.973 58.968 67.568 -0.942 4.482  0.293  C    EJT 35 
EJT O    O    O 0  1 N N N 9.754  58.849 67.429 -1.670 5.432  0.504  O    EJT 36 
EJT N    N    N 0  1 N N N 11.772 59.219 66.547 -1.434 3.229  0.359  N    EJT 37 
EJT CG   CG   C 0  1 N N N 11.258 59.377 65.203 -2.846 3.012  0.685  CG   EJT 38 
EJT CD   CD   C 0  1 N N N 12.233 58.931 64.169 -3.142 1.511  0.695  CD   EJT 39 
EJT CE   CE   C 0  1 N N N 12.518 57.467 64.298 -4.617 1.285  1.035  CE   EJT 40 
EJT CX   CX   C 0  1 N N N 14.727 58.787 71.036 3.553  2.678  -0.849 CX   EJT 41 
EJT OX   OX   O 0  1 N N N 15.642 59.023 70.249 4.723  2.867  -1.119 OX   EJT 42 
EJT NX   NX   N 0  1 N N N 14.947 58.657 72.335 3.070  1.421  -0.785 NX   EJT 43 
EJT CXG  CXG  C 0  1 N N N 16.266 58.839 72.937 3.956  0.283  -1.042 CXG  EJT 44 
EJT CXD  CXD  C 0  1 N N N 16.287 58.566 74.427 3.165  -1.019 -0.908 CXD  EJT 45 
EJT CXE  CXE  C 0  1 N N N 15.905 57.137 74.694 4.090  -2.208 -1.176 CXE  EJT 46 
EJT HC1  HC1  H 0  1 N N N 14.197 55.470 64.224 -6.507 0.328  2.254  HC1  EJT 47 
EJT HC2  HC2  H 0  1 N N N 15.502 56.020 62.153 -5.989 -2.077 2.494  HC2  EJT 48 
EJT HO2  HO2  H 0  1 N N N 15.454 53.834 61.427 -8.153 -1.350 2.722  HO2  EJT 49 
EJT HC3  HC3  H 0  1 N N N 13.603 56.797 60.761 -5.147 -2.530 0.242  HC3  EJT 50 
EJT HO3  HO3  H 0  1 N N N 14.191 55.548 58.890 -6.170 -4.247 1.373  HO3  EJT 51 
EJT HC4  HC4  H 0  1 N N N 12.766 53.823 60.742 -8.024 -2.093 -0.689 HC4  EJT 52 
EJT HO4  HO4  H 0  1 N N N 10.991 54.739 59.552 -6.737 -3.562 -1.893 HO4  EJT 53 
EJT HC5  HC5  H 0  1 N N N 11.424 56.327 61.920 -5.536 -0.349 -0.993 HC5  EJT 54 
EJT HC61 1HC6 H 0  0 N N N 9.786  54.708 62.890 -8.386 0.080  -1.995 HC61 EJT 55 
EJT HC62 2HC6 H 0  0 N N N 9.759  54.629 61.200 -7.024 -0.442 -3.015 HC62 EJT 56 
EJT HO6  HO6  H 0  1 N N N 9.989  52.493 62.144 -7.356 1.825  -3.067 HO6  EJT 57 
EJT HCX1 HCX1 H 0  0 N N N 14.742 55.263 76.020 4.798  -4.293 -2.240 HCX1 EJT 58 
EJT HCX2 HCX2 H 0  0 N N N 15.195 55.856 78.393 2.790  -5.733 -2.275 HCX2 EJT 59 
EJT HOX2 HOX2 H 0  0 N N N 15.760 53.692 78.991 4.866  -6.679 -2.497 HOX2 EJT 60 
EJT HCX3 HCX3 H 0  0 N N N 17.528 56.655 78.083 1.945  -5.298 -0.022 HCX3 EJT 61 
EJT HOX3 HOX3 H 0  0 N N N 18.390 55.497 79.915 1.498  -7.347 -0.945 HOX3 EJT 62 
EJT HCX4 HCX4 H 0  0 N N N 18.236 53.668 77.703 4.401  -6.825 0.962  HCX4 EJT 63 
EJT HOX4 HOX4 H 0  0 N N N 20.288 54.666 77.297 2.511  -6.934 2.255  HOX4 EJT 64 
EJT HCX5 HCX5 H 0  0 N N N 18.358 56.023 75.754 3.745  -3.844 1.022  HCX5 EJT 65 
EJT HX61 1HX6 H 0  0 N N N 19.080 54.448 74.070 4.857  -4.735 3.092  HX61 EJT 66 
EJT HX62 2HX6 H 0  0 N N N 20.040 54.092 75.414 6.178  -5.355 2.073  HX62 EJT 67 
EJT HOX6 HOX6 H 0  0 N N N 19.004 52.166 74.582 6.627  -3.285 2.950  HOX6 EJT 68 
EJT HCB1 1HCB H 0  0 N N N 9.140  58.604 72.268 3.685  7.644  -1.206 HCB1 EJT 69 
EJT HCB2 2HCB H 0  0 N N N 10.328 57.906 73.223 2.077  8.289  -0.798 HCB2 EJT 70 
EJT HCD1 HCD1 H 0  0 N N N 9.585  58.524 69.602 0.347  6.843  0.082  HCD1 EJT 71 
EJT HCD2 HCD2 H 0  0 N N N 12.715 58.170 72.549 4.197  5.298  -0.894 HCD2 EJT 72 
EJT HCZ  HCZ  H 0  1 N N N 13.686 59.079 68.431 0.929  2.606  -0.222 HCZ  EJT 73 
EJT HN   HN   H 0  1 N N N 12.760 59.289 66.790 -0.853 2.470  0.190  HN   EJT 74 
EJT HCG1 1HCG H 0  0 N N N 10.278 58.858 65.083 -3.471 3.501  -0.062 HCG1 EJT 75 
EJT HCG2 2HCG H 0  0 N N N 10.927 60.425 65.019 -3.060 3.431  1.668  HCG2 EJT 76 
EJT HCDA 1HCD H 0  0 N N N 11.892 59.194 63.140 -2.517 1.022  1.442  HCDA EJT 77 
EJT HCDB 2HCD H 0  0 N N N 13.168 59.536 64.197 -2.928 1.092  -0.288 HCDB EJT 78 
EJT HCE1 1HCE H 0  0 N N N 11.587 56.854 64.341 -5.241 1.773  0.288  HCE1 EJT 79 
EJT HCE2 2HCE H 0  0 N N N 12.926 57.199 65.300 -4.831 1.704  2.019  HCE2 EJT 80 
EJT HNX  HNX  H 0  1 N N N 14.109 58.419 72.866 2.137  1.271  -0.570 HNX  EJT 81 
EJT HXG1 1HXG H 0  0 N N N 17.030 58.221 72.410 4.362  0.359  -2.051 HXG1 EJT 82 
EJT HXG2 2HXG H 0  0 N N N 16.666 59.855 72.714 4.773  0.288  -0.321 HXG2 EJT 83 
EJT HXD1 1HXD H 0  0 N N N 17.268 58.828 74.886 2.759  -1.095 0.101  HXD1 EJT 84 
EJT HXD2 2HXD H 0  0 N N N 15.645 59.282 74.992 2.348  -1.024 -1.629 HXD2 EJT 85 
EJT HXE1 1HXE H 0  0 N N N 16.457 56.431 74.030 4.495  -2.132 -2.185 HXE1 EJT 86 
EJT HXE2 2HXE H 0  0 N N N 14.868 56.915 74.349 4.907  -2.203 -0.455 HXE2 EJT 87 
# 
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 
EJT C1  O1   SING N N 1  
EJT C1  C2   SING N N 2  
EJT C1  O5   SING N N 3  
EJT C1  HC1  SING N N 4  
EJT O1  CE   SING N N 5  
EJT C2  O2   SING N N 6  
EJT C2  C3   SING N N 7  
EJT C2  HC2  SING N N 8  
EJT O2  HO2  SING N N 9  
EJT C3  O3   SING N N 10 
EJT C3  C4   SING N N 11 
EJT C3  HC3  SING N N 12 
EJT O3  HO3  SING N N 13 
EJT C4  O4   SING N N 14 
EJT C4  C5   SING N N 15 
EJT C4  HC4  SING N N 16 
EJT O4  HO4  SING N N 17 
EJT C5  O5   SING N N 18 
EJT C5  C6   SING N N 19 
EJT C5  HC5  SING N N 20 
EJT C6  O6   SING N N 21 
EJT C6  HC61 SING N N 22 
EJT C6  HC62 SING N N 23 
EJT O6  HO6  SING N N 24 
EJT CX1 OX1  SING N N 25 
EJT CX1 CX2  SING N N 26 
EJT CX1 OX5  SING N N 27 
EJT CX1 HCX1 SING N N 28 
EJT OX1 CXE  SING N N 29 
EJT CX2 OX2  SING N N 30 
EJT CX2 CX3  SING N N 31 
EJT CX2 HCX2 SING N N 32 
EJT OX2 HOX2 SING N N 33 
EJT CX3 OX3  SING N N 34 
EJT CX3 CX4  SING N N 35 
EJT CX3 HCX3 SING N N 36 
EJT OX3 HOX3 SING N N 37 
EJT CX4 OX4  SING N N 38 
EJT CX4 CX5  SING N N 39 
EJT CX4 HCX4 SING N N 40 
EJT OX4 HOX4 SING N N 41 
EJT CX5 OX5  SING N N 42 
EJT CX5 CX6  SING N N 43 
EJT CX5 HCX5 SING N N 44 
EJT CX6 OX6  SING N N 45 
EJT CX6 HX61 SING N N 46 
EJT CX6 HX62 SING N N 47 
EJT OX6 HOX6 SING N N 48 
EJT CB  NZ   SING N N 49 
EJT CB  CF   SING N N 50 
EJT CB  HCB1 SING N N 51 
EJT CB  HCB2 SING N N 52 
EJT NZ  NZ2  DOUB N N 53 
EJT NZ2 NZ3  DOUB N N 54 
EJT CF  CD1  DOUB Y N 55 
EJT CF  CD2  SING Y N 56 
EJT CD1 CE1  SING Y N 57 
EJT CD1 HCD1 SING N N 58 
EJT CE1 CZ   DOUB Y N 59 
EJT CE1 C    SING N N 60 
EJT CD2 CE2  DOUB Y N 61 
EJT CD2 HCD2 SING N N 62 
EJT CE2 CZ   SING Y N 63 
EJT CE2 CX   SING N N 64 
EJT CZ  HCZ  SING N N 65 
EJT C   O    DOUB N N 66 
EJT C   N    SING N N 67 
EJT N   CG   SING N N 68 
EJT N   HN   SING N N 69 
EJT CG  CD   SING N N 70 
EJT CG  HCG1 SING N N 71 
EJT CG  HCG2 SING N N 72 
EJT CD  CE   SING N N 73 
EJT CD  HCDA SING N N 74 
EJT CD  HCDB SING N N 75 
EJT CE  HCE1 SING N N 76 
EJT CE  HCE2 SING N N 77 
EJT CX  OX   DOUB N N 78 
EJT CX  NX   SING N N 79 
EJT NX  CXG  SING N N 80 
EJT NX  HNX  SING N N 81 
EJT CXG CXD  SING N N 82 
EJT CXG HXG1 SING N N 83 
EJT CXG HXG2 SING N N 84 
EJT CXD CXE  SING N N 85 
EJT CXD HXD1 SING N N 86 
EJT CXD HXD2 SING N N 87 
EJT CXE HXE1 SING N N 88 
EJT CXE HXE2 SING N N 89 
# 
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 
EJT SMILES           ACDLabs              10.04 O=C(NCCCOC1OC(CO)C(O)C(O)C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC3OC(C(O)C(O)C3O)CO 
EJT InChI            InChI                1.02b 
;InChI=1/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1/f/h29-30H
;
EJT InChIKey         InChI                1.02b GKRIMQPDERYOML-SHJHHJHSDP 
EJT SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]1O 
EJT SMILES           CACTVS               3.341 OC[CH]1O[CH](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O 
EJT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1C(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN=[N+]=[N-] 
EJT SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1C(=O)NCCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(C(O3)CO)O)O)O)CN=[N+]=[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 
EJT "SYSTEMATIC NAME" ACDLabs              10.04 "5-(azidomethyl)-N,N'-bis[3-(alpha-D-mannopyranosyloxy)propyl]benzene-1,3-dicarboxamide"                                       
EJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(azidomethyl)-N,N'-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide" 
# 
