data_5MA
# 
_chem_comp.id                                    5MA 
_chem_comp.name                                  "1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 Cl3 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-22 
_chem_comp.pdbx_modified_date                    2011-10-21 
_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                        474.730 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5MA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3T19 
_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 
5MA C    C    C  0 1 Y N N 11.408 12.366 15.553 -0.804 -1.906 -1.333 C    5MA 1  
5MA N    N    N  0 1 Y N N 7.263  12.613 15.403 2.332  -0.474 0.932  N    5MA 2  
5MA O    O    O  0 1 N N N 11.264 12.116 17.848 -1.732 0.268  -1.119 O    5MA 3  
5MA C1   C1   C  0 1 Y N N 10.853 12.612 14.285 0.209  -2.816 -1.060 C1   5MA 4  
5MA CL1  CL1  CL 0 0 N N N 13.082 12.206 15.720 -2.174 -2.401 -2.278 CL1  5MA 5  
5MA C2   C2   C  0 1 Y N N 9.461  12.666 14.114 1.302  -2.441 -0.312 C2   5MA 6  
5MA CL2  CL2  CL 0 0 N N N 10.773 16.522 20.185 -3.868 -1.409 3.177  CL2  5MA 7  
5MA C3   C3   C  0 1 Y N N 8.638  12.563 15.206 1.397  -1.142 0.177  C3   5MA 8  
5MA CL3  CL3  CL 0 0 N N N 10.037 10.494 19.958 -3.793 2.246  -1.881 CL3  5MA 9  
5MA C4   C4   C  0 1 Y N N 9.153  12.354 16.466 0.378  -0.213 -0.093 C4   5MA 10 
5MA C5   C5   C  0 1 Y N N 10.605 12.276 16.645 -0.734 -0.614 -0.853 C5   5MA 11 
5MA C6   C6   C  0 1 Y N N 10.957 14.190 19.009 -2.786 -0.468 0.882  C6   5MA 12 
5MA C7   C7   C  0 1 Y N N 10.806 12.847 18.961 -2.769 0.342  -0.243 C7   5MA 13 
5MA C8   C8   C  0 1 Y N N 10.234 12.184 20.043 -3.812 1.230  -0.474 C8   5MA 14 
5MA C9   C9   C  0 1 Y N N 9.801  12.841 21.208 -4.865 1.303  0.419  C9   5MA 15 
5MA C10  C10  C  0 1 Y N N 9.973  14.230 21.268 -4.880 0.495  1.540  C10  5MA 16 
5MA C11  C11  C  0 1 Y N N 10.560 14.846 20.164 -3.842 -0.390 1.772  C11  5MA 17 
5MA N12  N12  N  0 1 Y N N 6.938  12.449 16.712 1.851  0.833  1.095  N12  5MA 18 
5MA N13  N13  N  0 1 Y N N 8.123  12.296 17.360 0.721  0.952  0.492  N13  5MA 19 
5MA C14  C14  C  0 1 N N N 6.197  12.662 14.441 3.584  -1.020 1.462  C14  5MA 20 
5MA C15  C15  C  0 1 Y N N 6.205  11.154 14.080 4.713  -0.694 0.519  C15  5MA 21 
5MA N16  N16  N  0 1 Y N N 6.577  10.761 12.840 5.184  -1.487 -0.451 N16  5MA 22 
5MA N17  N17  N  0 1 Y N N 6.523  9.405  12.848 6.234  -0.850 -1.122 N17  5MA 23 
5MA C18  C18  C  0 1 Y N N 6.170  8.879  14.034 6.431  0.340  -0.584 C18  5MA 24 
5MA C19  C19  C  0 1 Y N N 5.943  9.985  14.896 5.443  0.480  0.498  C19  5MA 25 
5MA N20  N20  N  0 1 Y N N 6.076  7.541  14.351 7.283  1.349  -0.822 N20  5MA 26 
5MA C21  C21  C  0 1 Y N N 5.717  7.307  15.680 7.250  2.446  -0.109 C21  5MA 27 
5MA C22  C22  C  0 1 Y N N 5.421  8.297  16.663 6.343  2.639  0.932  C22  5MA 28 
5MA C23  C23  C  0 1 Y N N 5.557  9.655  16.243 5.428  1.678  1.244  C23  5MA 29 
5MA C24  C24  C  0 1 N N N 9.170  12.109 22.364 -5.997 2.266  0.169  C24  5MA 30 
5MA N26  N26  N  0 1 N N N 10.095 11.168 22.982 -6.921 1.691  -0.817 N26  5MA 31 
5MA H1   H1   H  0 1 N N N 11.503 12.761 13.436 0.139  -3.826 -1.438 H1   5MA 32 
5MA H2   H2   H  0 1 N N N 9.040  12.788 13.127 2.085  -3.155 -0.104 H2   5MA 33 
5MA H6   H6   H  0 1 N N N 11.374 14.734 18.174 -1.978 -1.162 1.061  H6   5MA 34 
5MA H10  H10  H  0 1 N N N 9.664  14.799 22.132 -5.703 0.554  2.236  H10  5MA 35 
5MA H14  H14  H  0 1 N N N 5.241  13.017 14.852 3.787  -0.581 2.439  H14  5MA 36 
5MA H14A H14A H  0 0 N N N 6.397  13.326 13.587 3.495  -2.102 1.562  H14A 5MA 37 
5MA H21  H21  H  0 1 N N N 5.658  6.275  15.994 7.955  3.233  -0.335 H21  5MA 38 
5MA H22  H22  H  0 1 N N N 5.113  8.035  17.664 6.358  3.563  1.490  H22  5MA 39 
5MA H23  H23  H  0 1 N N N 5.367  10.450 16.949 4.722  1.823  2.048  H23  5MA 40 
5MA H24  H24  H  0 1 N N N 8.860  12.846 23.120 -6.529 2.450  1.102  H24  5MA 41 
5MA H24A H24A H  0 0 N N N 8.297  11.552 21.994 -5.597 3.206  -0.212 H24A 5MA 42 
5MA HN26 HN26 H  0 0 N N N 9.641  10.704 23.742 -7.255 0.789  -0.516 HN26 5MA 43 
5MA HN2A HN2A H  0 0 N N N 10.385 10.492 22.304 -7.689 2.319  -1.001 HN2A 5MA 44 
5MA HN16 HN16 H  0 0 N N N 6.838  11.349 12.075 4.848  -2.373 -0.658 HN16 5MA 45 
# 
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 
5MA C1  C    DOUB Y N 1  
5MA C   CL1  SING N N 2  
5MA C   C5   SING Y N 3  
5MA C14 N    SING N N 4  
5MA C3  N    SING Y N 5  
5MA N   N12  SING Y N 6  
5MA C5  O    SING N N 7  
5MA O   C7   SING N N 8  
5MA C2  C1   SING Y N 9  
5MA C1  H1   SING N N 10 
5MA C2  C3   DOUB Y N 11 
5MA C2  H2   SING N N 12 
5MA C11 CL2  SING N N 13 
5MA C3  C4   SING Y N 14 
5MA CL3 C8   SING N N 15 
5MA C4  C5   DOUB Y N 16 
5MA C4  N13  SING Y N 17 
5MA C7  C6   DOUB Y N 18 
5MA C6  C11  SING Y N 19 
5MA C6  H6   SING N N 20 
5MA C7  C8   SING Y N 21 
5MA C8  C9   DOUB Y N 22 
5MA C9  C10  SING Y N 23 
5MA C9  C24  SING N N 24 
5MA C11 C10  DOUB Y N 25 
5MA C10 H10  SING N N 26 
5MA N12 N13  DOUB Y N 27 
5MA C15 C14  SING N N 28 
5MA C14 H14  SING N N 29 
5MA C14 H14A SING N N 30 
5MA N16 C15  SING Y N 31 
5MA C15 C19  DOUB Y N 32 
5MA N16 N17  SING Y N 33 
5MA N17 C18  DOUB Y N 34 
5MA C18 N20  SING Y N 35 
5MA C18 C19  SING Y N 36 
5MA C19 C23  SING Y N 37 
5MA N20 C21  DOUB Y N 38 
5MA C21 C22  SING Y N 39 
5MA C21 H21  SING N N 40 
5MA C23 C22  DOUB Y N 41 
5MA C22 H22  SING N N 42 
5MA C23 H23  SING N N 43 
5MA C24 N26  SING N N 44 
5MA C24 H24  SING N N 45 
5MA C24 H24A SING N N 46 
5MA N26 HN26 SING N N 47 
5MA N26 HN2A SING N N 48 
5MA N16 HN16 SING N N 49 
# 
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 
5MA SMILES           ACDLabs              12.01 "Clc5cc(Oc4c(Cl)ccc1c4nnn1Cc2c3cccnc3nn2)c(Cl)c(c5)CN"                                                                                                  
5MA InChI            InChI                1.03  "InChI=1S/C20H14Cl3N7O/c21-11-6-10(8-24)17(23)16(7-11)31-19-13(22)3-4-15-18(19)27-29-30(15)9-14-12-2-1-5-25-20(12)28-26-14/h1-7H,8-9,24H2,(H,25,26,28)" 
5MA InChIKey         InChI                1.03  CUYHWBGVPXGMKQ-UHFFFAOYSA-N                                                                                                                             
5MA SMILES_CANONICAL CACTVS               3.370 "NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl"                                                                                               
5MA SMILES           CACTVS               3.370 "NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl"                                                                                               
5MA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl"                                                                                             
5MA SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl"                                                                                             
# 
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 
5MA "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine"   
5MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[2,5-bis(chloranyl)-3-[5-chloranyl-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzotriazol-4-yl]oxy-phenyl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5MA "Create component" 2011-07-22 RCSB 
# 
