data_4T9
# 
_chem_comp.id                                    4T9 
_chem_comp.name                                  "N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-05 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        335.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4T9 
_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        4C4E 
_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 
4T9 C3   C3   C 0 1 N N N 2.985  45.916 124.908 -6.237 -2.806 -0.256 C3   4T9 1  
4T9 O1   O1   O 0 1 N N N 1.688  46.139 125.478 -6.219 -1.416 0.073  O1   4T9 2  
4T9 C2   C2   C 0 1 Y N N 1.604  45.838 126.826 -5.040 -0.756 -0.097 C2   4T9 3  
4T9 C4   C4   C 0 1 Y N N 1.565  44.488 127.244 -3.929 -1.434 -0.569 C4   4T9 4  
4T9 C5   C5   C 0 1 Y N N 1.395  44.187 128.586 -2.731 -0.766 -0.742 C5   4T9 5  
4T9 C6   C6   C 0 1 Y N N 1.237  45.229 129.550 -2.640 0.587  -0.443 C6   4T9 6  
4T9 C17  C17  C 0 1 Y N N 1.303  46.584 129.158 -3.753 1.270  0.031  C17  4T9 7  
4T9 C1   C1   C 0 1 Y N N 1.491  46.890 127.794 -4.954 0.601  0.199  C1   4T9 8  
4T9 O    O    O 0 1 N N N 1.616  48.202 127.374 -6.046 1.269  0.656  O    4T9 9  
4T9 C    C    C 0 1 N N N 0.384  48.917 127.207 -5.885 2.660  0.939  C    4T9 10 
4T9 N    N    N 0 1 N N N 0.924  44.995 130.920 -1.427 1.262  -0.618 N    4T9 11 
4T9 C7   C7   C 0 1 Y N N 0.032  44.040 131.486 -0.226 0.629  -0.305 C7   4T9 12 
4T9 C16  C16  C 0 1 Y N N -0.551 43.038 130.652 0.972  1.262  -0.597 C16  4T9 13 
4T9 C10  C10  C 0 1 Y N N -1.343 42.087 131.290 2.165  0.621  -0.281 C10  4T9 14 
4T9 N2   N2   N 0 1 Y N N -2.007 41.020 130.764 3.493  0.941  -0.422 N2   4T9 15 
4T9 C11  C11  C 0 1 Y N N -2.674 40.373 131.826 4.274  -0.081 0.071  C11  4T9 16 
4T9 C15  C15  C 0 1 Y N N -2.434 41.041 133.005 3.481  -1.076 0.539  C15  4T9 17 
4T9 C9   C9   C 0 1 Y N N -1.584 42.118 132.693 2.097  -0.653 0.326  C9   4T9 18 
4T9 C8   C8   C 0 1 Y N N -0.980 43.133 133.428 0.850  -1.218 0.585  C8   4T9 19 
4T9 N1   N1   N 0 1 Y N N -0.191 44.085 132.872 -0.252 -0.567 0.271  N1   4T9 20 
4T9 C12  C12  C 0 1 Y N N -3.387 39.151 131.616 5.754  -0.091 0.088  C12  4T9 21 
4T9 C14  C14  C 0 1 Y N N -3.431 38.063 132.549 6.549  -1.092 0.572  C14  4T9 22 
4T9 N4   N4   N 0 1 Y N N -4.070 37.003 131.991 7.832  -0.711 0.400  N4   4T9 23 
4T9 N3   N3   N 0 1 Y N N -4.437 37.404 130.743 7.837  0.552  -0.203 N3   4T9 24 
4T9 C13  C13  C 0 1 Y N N -4.052 38.712 130.472 6.600  0.926  -0.397 C13  4T9 25 
4T9 H31C H31C H 0 0 N N N 2.967  46.178 123.840 -5.978 -2.934 -1.307 H31C 4T9 26 
4T9 H32C H32C H 0 0 N N N 3.726  46.542 125.426 -5.513 -3.335 0.364  H32C 4T9 27 
4T9 H33C H33C H 0 0 N N N 3.258  44.856 125.021 -7.233 -3.209 -0.075 H33C 4T9 28 
4T9 H4   H4   H 0 1 N N N 1.667  43.694 126.520 -3.998 -2.487 -0.803 H4   4T9 29 
4T9 H5   H5   H 0 1 N N N 1.382  43.155 128.906 -1.865 -1.297 -1.110 H5   4T9 30 
4T9 H17  H17  H 0 1 N N N 1.211  47.373 129.890 -3.682 2.322  0.264  H17  4T9 31 
4T9 H    H    H 0 1 N N N 1.397  45.584 131.576 -1.422 2.171  -0.956 H    4T9 32 
4T9 HC1  HC1  H 0 1 N N N 0.597  49.943 126.873 -6.830 3.071  1.296  HC1  4T9 33 
4T9 HC2  HC2  H 0 1 N N N -0.236 48.408 126.454 -5.120 2.789  1.706  HC2  4T9 34 
4T9 HC3  HC3  H 0 1 N N N -0.155 48.948 128.166 -5.581 3.183  0.032  HC3  4T9 35 
4T9 H16  H16  H 0 1 N N N -0.387 43.019 129.585 0.979  2.237  -1.062 H16  4T9 36 
4T9 H2   H2   H 0 1 N N N -2.019 40.746 129.802 3.830  1.762  -0.812 H2   4T9 37 
4T9 H15  H15  H 0 1 N N N -2.823 40.788 133.980 3.808  -2.004 0.984  H15  4T9 38 
4T9 H8   H8   H 0 1 N N N -1.148 43.164 134.494 0.787  -2.191 1.049  H8   4T9 39 
4T9 H14  H14  H 0 1 N N N -3.018 38.084 133.547 6.213  -2.019 1.012  H14  4T9 40 
4T9 H13  H13  H 0 1 N N N -4.231 39.271 129.565 6.282  1.855  -0.848 H13  4T9 41 
4T9 HA   HA   H 0 1 N N N -4.237 36.111 132.411 8.616  -1.224 0.651  HA   4T9 42 
# 
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 
4T9 C3  O1   SING N N 1  
4T9 O1  C2   SING N N 2  
4T9 C2  C4   SING Y N 3  
4T9 C2  C1   DOUB Y N 4  
4T9 C4  C5   DOUB Y N 5  
4T9 C5  C6   SING Y N 6  
4T9 C6  C17  DOUB Y N 7  
4T9 C6  N    SING N N 8  
4T9 C17 C1   SING Y N 9  
4T9 C1  O    SING N N 10 
4T9 O   C    SING N N 11 
4T9 N   C7   SING N N 12 
4T9 C7  C16  SING Y N 13 
4T9 C7  N1   DOUB Y N 14 
4T9 C16 C10  DOUB Y N 15 
4T9 C10 N2   SING Y N 16 
4T9 C10 C9   SING Y N 17 
4T9 N2  C11  SING Y N 18 
4T9 C11 C15  DOUB Y N 19 
4T9 C11 C12  SING N N 20 
4T9 C15 C9   SING Y N 21 
4T9 C9  C8   DOUB Y N 22 
4T9 C8  N1   SING Y N 23 
4T9 C12 C14  DOUB Y N 24 
4T9 C12 C13  SING Y N 25 
4T9 C14 N4   SING Y N 26 
4T9 N4  N3   SING Y N 27 
4T9 N3  C13  DOUB Y N 28 
4T9 C3  H31C SING N N 29 
4T9 C3  H32C SING N N 30 
4T9 C3  H33C SING N N 31 
4T9 C4  H4   SING N N 32 
4T9 C5  H5   SING N N 33 
4T9 C17 H17  SING N N 34 
4T9 N   H    SING N N 35 
4T9 C   HC1  SING N N 36 
4T9 C   HC2  SING N N 37 
4T9 C   HC3  SING N N 38 
4T9 C16 H16  SING N N 39 
4T9 N2  H2   SING N N 40 
4T9 C15 H15  SING N N 41 
4T9 C8  H8   SING N N 42 
4T9 C14 H14  SING N N 43 
4T9 C13 H13  SING N N 44 
4T9 N4  HA   SING N N 45 
# 
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 
4T9 SMILES           ACDLabs              12.01 "O(c1ccc(cc1OC)Nc4ncc3c(nc(c2cnnc2)c3)c4)C"                                                                                             
4T9 InChI            InChI                1.03  "InChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)" 
4T9 InChIKey         InChI                1.03  UIEXDKQSWATHMD-UHFFFAOYSA-N                                                                                                             
4T9 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC"                                                                                           
4T9 SMILES           CACTVS               3.385 "COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC"                                                                                           
4T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2"                                                                                         
4T9 SMILES           "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2"                                                                                         
# 
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 
4T9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 
4T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4T9 "Create component"  2013-09-05 EBI  
4T9 "Initial release"   2013-12-04 RCSB 
4T9 "Modify descriptor" 2014-09-05 RCSB 
# 
