data_MTW
# 
_chem_comp.id                                    MTW 
_chem_comp.name                                  HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-03 
_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                        373.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTW 
_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        2C5X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MTW C    C    C 0  1 Y N N 2.936  44.892 -0.880 5.057  2.902  -0.189 C    MTW 1  
MTW N1   N1   N 0  1 Y N N 2.400  44.251 -1.914 5.758  3.079  -1.279 N1   MTW 2  
MTW C1   C1   C 0  1 Y N N 2.667  42.948 -1.754 6.492  1.995  -1.525 C1   MTW 3  
MTW N2   N2   N 0  1 Y N N 3.373  42.799 -0.632 6.271  1.111  -0.588 N2   MTW 4  
MTW N    N    N 0  1 Y N N 3.516  43.930 -0.158 5.334  1.678  0.291  N    MTW 5  
MTW C2   C2   C 0  1 N N N 4.193  44.169 1.114  4.775  1.060  1.496  C2   MTW 6  
MTW C3   C3   C 0  1 Y N N 4.960  45.489 1.127  4.156  -0.267 1.140  C3   MTW 7  
MTW C4   C4   C 0  1 Y N N 4.422  46.646 1.668  2.831  -0.328 0.764  C4   MTW 8  
MTW C17  C17  C 0  1 Y N N 6.279  45.502 0.704  4.921  -1.419 1.184  C17  MTW 9  
MTW C18  C18  C 0  1 Y N N 7.034  46.673 0.756  4.362  -2.643 0.858  C18  MTW 10 
MTW C6   C6   C 0  1 Y N N 6.506  47.825 1.320  3.037  -2.723 0.487  C6   MTW 11 
MTW C5   C5   C 0  1 Y N N 5.181  47.812 1.729  2.256  -1.562 0.440  C5   MTW 12 
MTW C7   C7   C 0  1 N N N 4.679  48.972 2.306  0.842  -1.638 0.045  C7   MTW 13 
MTW N3   N3   N 0  1 N N N 3.369  49.071 2.616  0.130  -0.545 0.001  N3   MTW 14 
MTW C8   C8   C 0  1 N N N 5.563  49.992 2.651  0.244  -2.972 -0.306 C8   MTW 15 
MTW C9   C9   C 0  1 N N N 4.984  51.100 3.275  -1.055 -2.789 -1.038 C9   MTW 16 
MTW N4   N4   N 0  1 N N N 3.686  51.187 3.542  -1.678 -1.661 -1.032 N4   MTW 17 
MTW C10  C10  C 0  1 N N N 2.866  50.164 3.226  -1.177 -0.584 -0.360 C10  MTW 18 
MTW N5   N5   N 0  1 N N N 1.555  50.269 3.464  -1.967 0.428  -0.065 N5   MTW 19 
MTW C11  C11  C 0  1 Y N N 0.624  49.396 3.044  -3.281 0.397  -0.431 C11  MTW 20 
MTW C14  C14  C 0  1 Y N N 0.960  48.157 2.506  -4.273 0.784  0.476  C14  MTW 21 
MTW C12  C12  C 0  1 Y N N -0.730 49.729 3.132  -3.642 -0.017 -1.717 C12  MTW 22 
MTW C13  C13  C 0  1 Y N N -1.733 48.848 2.745  -4.973 -0.046 -2.080 C13  MTW 23 
MTW C16  C16  C 0  1 Y N N -1.364 47.597 2.264  -5.949 0.333  -1.174 C16  MTW 24 
MTW C15  C15  C 0  1 Y N N -0.023 47.239 2.129  -5.599 0.744  0.100  C15  MTW 25 
MTW N6   N6   N 1  1 N N N 0.291  46.039 1.607  -6.650 1.147  1.061  N6   MTW 26 
MTW O2   O2   O -1 1 N N N -0.724 45.282 0.932  -7.822 1.117  0.729  O2   MTW 27 
MTW O1   O1   O 0  1 N N N 1.629  45.493 1.627  -6.344 1.504  2.184  O1   MTW 28 
MTW H    H    H 0  1 N N N 2.909  45.951 -0.671 4.373  3.615  0.248  H    MTW 29 
MTW H1   H1   H 0  1 N N N 2.363  42.154 -2.420 7.165  1.868  -2.361 H1   MTW 30 
MTW H2C1 1H2C H 0  0 N N N 4.919  43.357 1.267  4.013  1.715  1.920  H2C1 MTW 31 
MTW H2C2 2H2C H 0  0 N N N 3.436  44.197 1.912  5.569  0.906  2.227  H2C2 MTW 32 
MTW H4   H4   H 0  1 N N N 3.410  46.643 2.044  2.235  0.572  0.731  H4   MTW 33 
MTW H17  H17  H 0  1 N N N 6.728  44.594 0.329  5.960  -1.363 1.474  H17  MTW 34 
MTW H18  H18  H 0  1 N N N 8.037  46.683 0.354  4.966  -3.538 0.895  H18  MTW 35 
MTW H6   H6   H 0  1 N N N 7.112  48.711 1.438  2.602  -3.678 0.234  H6   MTW 36 
MTW H8C1 1H8C H 0  0 N N N 5.991  50.360 1.707  0.066  -3.539 0.608  H8C1 MTW 37 
MTW H8C2 2H8C H 0  0 N N N 6.303  49.569 3.346  0.940  -3.523 -0.938 H8C2 MTW 38 
MTW H9   H9   H 0  1 N N N 5.623  51.925 3.554  -1.477 -3.622 -1.582 H9   MTW 39 
MTW H14  H14  H 0  1 N N N 2.001  47.900 2.378  -4.001 1.105  1.471  H14  MTW 40 
MTW H12  H12  H 0  1 N N N -1.006 50.701 3.513  -2.882 -0.313 -2.424 H12  MTW 41 
MTW H13  H13  H 0  1 N N N -2.774 49.128 2.816  -5.254 -0.366 -3.072 H13  MTW 42 
MTW H16  H16  H 0  1 N N N -2.131 46.888 1.989  -6.989 0.307  -1.464 H16  MTW 43 
# 
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 
MTW C   N1   DOUB Y N 1  
MTW C   N    SING Y N 2  
MTW C   H    SING N N 3  
MTW N1  C1   SING Y N 4  
MTW C1  N2   DOUB Y N 5  
MTW C1  H1   SING N N 6  
MTW N2  N    SING Y N 7  
MTW N   C2   SING N N 8  
MTW C2  C3   SING N N 9  
MTW C2  H2C1 SING N N 10 
MTW C2  H2C2 SING N N 11 
MTW C3  C4   DOUB Y N 12 
MTW C3  C17  SING Y N 13 
MTW C4  C5   SING Y N 14 
MTW C4  H4   SING N N 15 
MTW C17 C18  DOUB Y N 16 
MTW C17 H17  SING N N 17 
MTW C18 C6   SING Y N 18 
MTW C18 H18  SING N N 19 
MTW C6  C5   DOUB Y N 20 
MTW C6  H6   SING N N 21 
MTW C5  C7   SING N N 22 
MTW C7  N3   DOUB N N 23 
MTW C7  C8   SING N N 24 
MTW N3  C10  SING N N 25 
MTW C8  C9   SING N N 26 
MTW C8  H8C1 SING N N 27 
MTW C8  H8C2 SING N N 28 
MTW C9  N4   DOUB N N 29 
MTW C9  H9   SING N N 30 
MTW N4  C10  SING N N 31 
MTW C10 N5   DOUB N Z 32 
MTW N5  C11  SING N N 33 
MTW C11 C14  DOUB Y N 34 
MTW C11 C12  SING Y N 35 
MTW C14 C15  SING Y N 36 
MTW C14 H14  SING N N 37 
MTW C12 C13  DOUB Y N 38 
MTW C12 H12  SING N N 39 
MTW C13 C16  SING Y N 40 
MTW C13 H13  SING N N 41 
MTW C16 C15  DOUB Y N 42 
MTW C16 H16  SING N N 43 
MTW C15 N6   SING N N 44 
MTW N6  O2   SING N N 45 
MTW N6  O1   DOUB N N 46 
# 
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 
MTW SMILES           ACDLabs              10.04 [O-][N+](=O)c4cccc(\N=C1\N=CCC(=N1)c2cc(ccc2)Cn3ncnc3)c4                                                                                   
MTW InChI            InChI                1.02b InChI=1/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19- 
MTW InChIKey         InChI                1.02b PLQVWKCQWFFUFJ-NMWGTECJBQ                                                                                                                  
MTW SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3                                                                                     
MTW SMILES           CACTVS               3.341 [O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3                                                                                     
MTW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)C2=N/C(=N\c3cccc(c3)[N+](=O)[O-])/N=CC2)Cn4cncn4                                                                                
MTW SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)C2=NC(=Nc3cccc(c3)[N+](=O)[O-])N=CC2)Cn4cncn4                                                                                   
# 
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 
MTW "SYSTEMATIC NAME" ACDLabs              10.04 3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline 
MTW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine            
# 
