data_T87
# 
_chem_comp.id                                    T87 
_chem_comp.name                                  "[(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-22 
_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                        525.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T87 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1OYQ 
_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 
T87 N1   N1   N 0 1 N N N -5.019 10.131 19.805 -10.169 -0.326 1.720  N1   T87 1  
T87 N2   N2   N 0 1 N N N -3.109 10.832 19.018 -10.353 -0.916 -0.519 N2   T87 2  
T87 C1   C1   C 0 1 N N N -3.759 9.811  19.543 -9.615  -0.493 0.469  C1   T87 3  
T87 C2   C2   C 0 1 Y N N -3.199 8.547  19.767 -8.184  -0.193 0.248  C2   T87 4  
T87 C3   C3   C 0 1 Y N N -3.960 7.491  20.359 -7.622  -0.362 -1.019 C3   T87 5  
T87 C4   C4   C 0 1 Y N N -3.405 6.226  20.581 -6.289  -0.082 -1.222 C4   T87 6  
T87 C5   C5   C 0 1 Y N N -2.067 5.960  20.219 -5.503  0.370  -0.167 C5   T87 7  
T87 C6   C6   C 0 1 Y N N -1.286 6.972  19.635 -6.059  0.534  1.098  C6   T87 8  
T87 C7   C7   C 0 1 Y N N -1.837 8.244  19.411 -7.393  0.260  1.305  C7   T87 9  
T87 N    N    N 0 1 N N N -1.462 4.671  20.428 -4.156  0.653  -0.375 N    T87 10 
T87 C    C    C 0 1 N N N -1.914 3.581  21.325 -3.327  1.128  0.735  C    T87 11 
T87 N3   N3   N 0 1 Y N N -3.321 4.279  23.276 -0.973  0.465  0.253  N3   T87 12 
T87 C8   C8   C 0 1 Y N N -2.049 3.947  22.809 -1.919  1.359  0.248  C8   T87 13 
T87 N9   N9   N 0 1 Y N N -0.936 3.954  23.679 -1.452  2.531  -0.260 N9   T87 14 
T87 C3A  C3A  C 0 1 Y N N -1.605 4.343  24.840 -0.125  2.337  -0.588 C3A  T87 15 
T87 C7A  C7A  C 0 1 Y N N -3.018 4.535  24.594 0.166   1.003  -0.252 C7A  T87 16 
T87 C10  C10  C 0 1 Y N N -1.078 4.560  26.155 0.864   3.143  -1.134 C10  T87 17 
T87 C11  C11  C 0 1 Y N N -1.948 4.961  27.181 2.126   2.629  -1.343 C11  T87 18 
T87 C12  C12  C 0 1 Y N N -3.347 5.154  26.954 2.413   1.313  -1.011 C12  T87 19 
T87 C13  C13  C 0 1 Y N N -3.887 4.941  25.656 1.451   0.503  -0.477 C13  T87 20 
T87 C14  C14  C 0 1 N N N 0.510  3.647  23.449 -2.216  3.770  -0.428 C14  T87 21 
T87 C9   C9   C 0 1 N N N -5.781 5.603  28.077 4.583   1.327  -2.436 C9   T87 22 
T87 C15  C15  C 0 1 N N N -5.030 6.905  27.708 4.017   -0.093 -2.492 C15  T87 23 
T87 C16  C16  C 0 1 N N N -4.270 5.667  28.112 3.799   0.770  -1.247 C16  T87 24 
T87 C17  C17  C 0 1 N N N -3.624 5.241  29.462 4.576   0.411  -0.007 C17  T87 25 
T87 N4   N4   N 0 1 N N N -3.773 4.009  29.897 4.563   -0.803 0.436  N4   T87 26 
T87 N5   N5   N 0 1 Y N N -2.806 6.290  31.693 5.275   2.714  0.311  N5   T87 27 
T87 C18  C18  C 0 1 Y N N -2.789 6.283  30.273 5.354   1.448  0.702  C18  T87 28 
T87 C19  C19  C 0 1 Y N N -2.000 7.241  29.594 6.171   1.087  1.775  C19  T87 29 
T87 C20  C20  C 0 1 Y N N -1.242 8.185  30.327 6.894   2.070  2.429  C20  T87 30 
T87 C21  C21  C 0 1 Y N N -1.261 8.190  31.745 6.777   3.381  1.990  C21  T87 31 
T87 C22  C22  C 0 1 Y N N -2.043 7.242  32.432 5.948   3.668  0.920  C22  T87 32 
T87 OH   OH   O 0 1 N N N -4.571 3.037  29.100 3.723   -1.769 -0.170 OH   T87 33 
T87 C23  C23  C 0 1 N N N -4.600 1.762  29.746 3.929   -2.995 0.533  C23  T87 34 
T87 C24  C24  C 0 1 N N N -5.370 0.767  28.860 3.059   -4.070 -0.066 C24  T87 35 
T87 O2   O2   O 0 1 N N N -6.052 -0.119 29.396 2.337   -3.812 -0.999 O2   T87 36 
T87 O3   O3   O 0 1 N N N -5.287 0.881  27.487 3.088   -5.315 0.437  O3   T87 37 
T87 C25  C25  C 0 1 N N N -6.281 0.279  25.343 2.471   -7.664 0.612  C25  T87 38 
T87 C26  C26  C 0 1 N N N -6.067 -0.129 26.815 2.250   -6.350 -0.140 C26  T87 39 
T87 HN1  HN1  H 0 1 N N N -5.290 11.093 19.603 -11.108 -0.522 1.865  HN1  T87 40 
T87 HN21 1HN2 H 0 0 N N N -2.139 10.585 18.816 ?       ?      ?      HN21 T87 41 
T87 HN22 2HN2 H 0 0 N N N -3.170 11.660 19.609 -11.291 -1.113 -0.374 HN22 T87 42 
T87 HC3  HC3  H 0 1 N N N -5.009 7.657  20.654 -8.232  -0.712 -1.838 HC3  T87 43 
T87 HC4  HC4  H 0 1 N N N -4.023 5.437  21.042 -5.854  -0.212 -2.202 HC4  T87 44 
T87 HC6  HC6  H 0 1 N N N -0.239 6.767  19.352 -5.447  0.885  1.915  HC6  T87 45 
T87 HC7  HC7  H 0 1 N N N -1.193 9.012  18.950 -7.826  0.392  2.286  HC7  T87 46 
T87 HN   HN   H 0 1 N N N -0.494 4.860  20.690 -3.766  0.535  -1.256 HN   T87 47 
T87 H1C  H1C  H 0 1 N N N -2.874 3.155  20.950 -3.319  0.381  1.529  H1C  T87 48 
T87 H2C  H2C  H 0 1 N N N -1.245 2.695  21.212 -3.736  2.063  1.119  H2C  T87 49 
T87 H10C CH10 H 0 0 N N N -0.006 4.418  26.376 0.645   4.168  -1.394 H10C T87 50 
T87 H11C CH11 H 0 0 N N N -1.523 5.127  28.185 2.897   3.256  -1.767 H11C T87 51 
T87 H13C CH13 H 0 0 N N N -4.965 5.088  25.475 1.684   -0.522 -0.228 H13C T87 52 
T87 H141 1H14 H 0 0 N N N 1.388  3.652  24.135 -2.682  3.778  -1.412 H141 T87 53 
T87 H142 2H14 H 0 0 N N N 0.510  2.625  23.002 -2.987  3.828  0.341  H142 T87 54 
T87 H143 3H14 H 0 0 N N N 0.807  4.317  22.609 -1.546  4.625  -0.335 H143 T87 55 
T87 HC91 1HC9 H 0 0 N N N -6.583 5.323  28.799 4.097   2.087  -3.048 HC91 T87 56 
T87 HC92 2HC9 H 0 0 N N N -6.539 4.953  27.580 5.662   1.435  -2.322 HC92 T87 57 
T87 H151 1H15 H 0 0 N N N -5.017 7.592  26.830 4.723   -0.919 -2.414 H151 T87 58 
T87 H152 2H15 H 0 0 N N N -5.061 7.964  28.053 3.159   -0.267 -3.140 H152 T87 59 
T87 H19C CH19 H 0 0 N N N -1.975 7.251  28.491 6.238   0.057  2.090  H19C T87 60 
T87 H20C CH20 H 0 0 N N N -0.629 8.925  29.786 7.535   1.822  3.262  H20C T87 61 
T87 H21C CH21 H 0 0 N N N -0.669 8.928  32.311 7.328   4.171  2.479  H21C T87 62 
T87 H22  H22  H 0 1 Y N N -2.058 7.245  33.535 5.856   4.688  0.576  H22  T87 63 
T87 H231 1H23 H 0 0 N N N -3.579 1.395  30.007 3.670   -2.861 1.583  H231 T87 64 
T87 H232 2H23 H 0 0 N N N -5.015 1.819  30.779 4.976   -3.288 0.452  H232 T87 65 
T87 H251 1H25 H 0 0 N N N -6.884 -0.501 24.823 1.842   -8.441 0.179  H251 T87 66 
T87 H252 2H25 H 0 0 N N N -6.734 1.293  25.249 3.518   -7.957 0.532  H252 T87 67 
T87 H253 3H25 H 0 0 N N N -5.318 0.485  24.819 2.211   -7.529 1.662  H253 T87 68 
T87 H261 1H26 H 0 0 N N N -5.613 -1.143 26.909 2.509   -6.485 -1.190 H261 T87 69 
T87 H262 2H26 H 0 0 N N N -7.029 -0.335 27.338 1.203   -6.057 -0.060 H262 T87 70 
# 
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 
T87 N1  C1   DOUB N N 1  
T87 N1  HN1  SING N N 2  
T87 N2  C1   SING N N 3  
T87 N2  HN21 SING N N 4  
T87 N2  HN22 SING N N 5  
T87 C1  C2   SING N N 6  
T87 C2  C3   DOUB Y N 7  
T87 C2  C7   SING Y N 8  
T87 C3  C4   SING Y N 9  
T87 C3  HC3  SING N N 10 
T87 C4  C5   DOUB Y N 11 
T87 C4  HC4  SING N N 12 
T87 C5  C6   SING Y N 13 
T87 C5  N    SING N N 14 
T87 C6  C7   DOUB Y N 15 
T87 C6  HC6  SING N N 16 
T87 C7  HC7  SING N N 17 
T87 N   C    SING N N 18 
T87 N   HN   SING N N 19 
T87 C   C8   SING N N 20 
T87 C   H1C  SING N N 21 
T87 C   H2C  SING N N 22 
T87 N3  C8   DOUB Y N 23 
T87 N3  C7A  SING Y N 24 
T87 C8  N9   SING Y N 25 
T87 N9  C3A  SING Y N 26 
T87 N9  C14  SING N N 27 
T87 C3A C7A  DOUB Y N 28 
T87 C3A C10  SING Y N 29 
T87 C7A C13  SING Y N 30 
T87 C10 C11  DOUB Y N 31 
T87 C10 H10C SING N N 32 
T87 C11 C12  SING Y N 33 
T87 C11 H11C SING N N 34 
T87 C12 C13  DOUB Y N 35 
T87 C12 C16  SING N N 36 
T87 C13 H13C SING N N 37 
T87 C14 H141 SING N N 38 
T87 C14 H142 SING N N 39 
T87 C14 H143 SING N N 40 
T87 C9  C15  SING N N 41 
T87 C9  C16  SING N N 42 
T87 C9  HC91 SING N N 43 
T87 C9  HC92 SING N N 44 
T87 C15 C16  SING N N 45 
T87 C15 H151 SING N N 46 
T87 C15 H152 SING N N 47 
T87 C16 C17  SING N N 48 
T87 C17 N4   DOUB N E 49 
T87 C17 C18  SING N N 50 
T87 N4  OH   SING N N 51 
T87 N5  C18  DOUB Y N 52 
T87 N5  C22  SING Y N 53 
T87 C18 C19  SING Y N 54 
T87 C19 C20  DOUB Y N 55 
T87 C19 H19C SING N N 56 
T87 C20 C21  SING Y N 57 
T87 C20 H20C SING N N 58 
T87 C21 C22  DOUB Y N 59 
T87 C21 H21C SING N N 60 
T87 C22 H22  SING N N 61 
T87 OH  C23  SING N N 62 
T87 C23 C24  SING N N 63 
T87 C23 H231 SING N N 64 
T87 C23 H232 SING N N 65 
T87 C24 O2   DOUB N N 66 
T87 C24 O3   SING N N 67 
T87 O3  C26  SING N N 68 
T87 C25 C26  SING N N 69 
T87 C25 H251 SING N N 70 
T87 C25 H252 SING N N 71 
T87 C25 H253 SING N N 72 
T87 C26 H261 SING N N 73 
T87 C26 H262 SING N N 74 
# 
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 
T87 SMILES           ACDLabs              10.04 O=C(OCC)CO\N=C(\c1ncccc1)C5(c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4)CC5 
T87 InChI            InChI                1.02b 
InChI=1/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-/f/h30H,31H2/b30-28-,35-27- 
T87 InChIKey         InChI                1.02b RNOYCNIZOAIUSV-GHLPONFBDN 
T87 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)CO\N=C(c1ccccn1)/C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)nc4c3 
T87 SMILES           CACTVS               3.341 CCOC(=O)CON=C(c1ccccn1)C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)nc4c3 
T87 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(CC4)/C(=N\OCC(=O)OCC)/c5ccccn5)\N 
T87 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(CC4)C(=NOCC(=O)OCC)c5ccccn5)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 
T87 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl ({[(1E)-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene]amino}oxy)acetate" 
T87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 2-[[[1-[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]cyclopropyl]-pyridin-2-yl-methylidene]amino]oxyethanoate"       
# 
