data_CWP
# 
_chem_comp.id                                    CWP 
_chem_comp.name                                  "N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-05 
_chem_comp.pdbx_modified_date                    2017-12-22 
_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                        256.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CWP 
_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        6B7C 
_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 
CWP C1  C1  C 0 1 Y N N 37.348 99.632  192.618 -0.657 0.280  -0.287 C1  CWP 1  
CWP C3  C2  C 0 1 Y N N 35.437 99.924  191.718 -2.724 -0.174 0.368  C3  CWP 2  
CWP C12 C3  C 0 1 Y N N 40.321 100.120 192.123 2.978  -0.210 0.375  C12 CWP 3  
CWP C13 C4  C 0 1 Y N N 39.939 101.359 191.776 3.781  0.726  0.930  C13 CWP 4  
CWP C14 C5  C 0 1 Y N N 40.903 101.767 190.750 5.064  0.565  0.397  C14 CWP 5  
CWP C16 C6  C 0 1 N N N 42.118 98.545  191.513 3.253  -2.051 -1.307 C16 CWP 6  
CWP C17 C7  C 0 1 N N N 40.961 103.063 189.995 6.274  1.396  0.738  C17 CWP 7  
CWP C18 C8  C 0 1 N N N 39.663 99.251  193.156 1.511  -0.405 0.659  C18 CWP 8  
CWP C10 C9  C 0 1 N N N 32.243 100.206 189.944 -6.281 -0.697 1.131  C10 CWP 9  
CWP C4  C10 C 0 1 Y N N 36.159 98.997  190.979 -2.749 0.648  -0.772 C4  CWP 10 
CWP C7  C11 C 0 1 Y N N 33.652 99.746  190.288 -5.027 -0.217 0.448  C7  CWP 11 
CWP C8  C12 C 0 1 Y N N 34.335 98.798  189.514 -5.131 0.597  -0.668 C8  CWP 12 
CWP C9  C13 C 0 1 Y N N 35.633 98.396  189.838 -3.983 1.038  -1.300 C9  CWP 13 
CWP N11 N1  N 0 1 Y N N 41.384 99.796  191.431 3.725  -0.935 -0.485 N11 CWP 14 
CWP N15 N2  N 0 1 Y N N 41.708 100.808 190.610 5.032  -0.433 -0.449 N15 CWP 15 
CWP N19 N3  N 0 1 N N N 38.334 99.771  193.460 0.720  0.313  -0.343 N19 CWP 16 
CWP N2  N4  N 0 1 Y N N 36.260 100.273 192.718 -1.389 -0.387 0.655  N2  CWP 17 
CWP N5  N5  N 0 1 Y N N 37.362 98.847  191.571 -1.459 0.888  -1.125 N5  CWP 18 
CWP N6  N6  N 0 1 Y N N 34.201 100.291 191.393 -3.853 -0.569 0.932  N6  CWP 19 
CWP H1  H1  H 0 1 N N N 39.108 101.928 192.165 3.484  1.467  1.658  H1  CWP 20 
CWP H2  H2  H 0 1 N N N 42.961 98.567  190.807 2.902  -1.673 -2.267 H2  CWP 21 
CWP H3  H3  H 0 1 N N N 42.499 98.410  192.536 4.070  -2.754 -1.471 H3  CWP 22 
CWP H4  H4  H 0 1 N N N 41.449 97.710  191.258 2.435  -2.559 -0.796 H4  CWP 23 
CWP H5  H5  H 0 1 N N N 41.814 103.046 189.301 6.800  0.944  1.579  H5  CWP 24 
CWP H6  H6  H 0 1 N N N 40.029 103.198 189.426 6.939  1.441  -0.125 H6  CWP 25 
CWP H7  H7  H 0 1 N N N 41.082 103.895 190.704 5.958  2.404  1.006  H7  CWP 26 
CWP H8  H8  H 0 1 N N N 39.575 98.225  192.769 1.271  -1.468 0.619  H8  CWP 27 
CWP H9  H9  H 0 1 N N N 40.272 99.246  194.072 1.279  -0.018 1.651  H9  CWP 28 
CWP H10 H10 H 0 1 N N N 31.903 100.937 190.692 -6.579 0.025  1.892  H10 CWP 29 
CWP H11 H11 H 0 1 N N N 32.243 100.673 188.948 -7.080 -0.799 0.396  H11 CWP 30 
CWP H12 H12 H 0 1 N N N 31.565 99.340  189.943 -6.093 -1.663 1.600  H12 CWP 31 
CWP H13 H13 H 0 1 N N N 33.848 98.370  188.650 -6.102 0.878  -1.048 H13 CWP 32 
CWP H14 H14 H 0 1 N N N 36.185 97.677  189.251 -4.038 1.666  -2.176 H14 CWP 33 
CWP H15 H15 H 0 1 N N N 38.441 100.754 193.612 1.165  0.811  -1.046 H15 CWP 34 
CWP H16 H16 H 0 1 N N N 36.047 100.938 193.434 -1.036 -0.913 1.390  H16 CWP 35 
# 
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 
CWP C8  C9  DOUB Y N 1  
CWP C8  C7  SING Y N 2  
CWP C9  C4  SING Y N 3  
CWP C10 C7  SING N N 4  
CWP C17 C14 SING N N 5  
CWP C7  N6  DOUB Y N 6  
CWP N15 C14 DOUB Y N 7  
CWP N15 N11 SING Y N 8  
CWP C14 C13 SING Y N 9  
CWP C4  N5  SING Y N 10 
CWP C4  C3  DOUB Y N 11 
CWP N6  C3  SING Y N 12 
CWP N11 C16 SING N N 13 
CWP N11 C12 SING Y N 14 
CWP N5  C1  DOUB Y N 15 
CWP C3  N2  SING Y N 16 
CWP C13 C12 DOUB Y N 17 
CWP C12 C18 SING N N 18 
CWP C1  N2  SING Y N 19 
CWP C1  N19 SING N N 20 
CWP C18 N19 SING N N 21 
CWP C13 H1  SING N N 22 
CWP C16 H2  SING N N 23 
CWP C16 H3  SING N N 24 
CWP C16 H4  SING N N 25 
CWP C17 H5  SING N N 26 
CWP C17 H6  SING N N 27 
CWP C17 H7  SING N N 28 
CWP C18 H8  SING N N 29 
CWP C18 H9  SING N N 30 
CWP C10 H10 SING N N 31 
CWP C10 H11 SING N N 32 
CWP C10 H12 SING N N 33 
CWP C8  H13 SING N N 34 
CWP C9  H14 SING N N 35 
CWP N19 H15 SING N N 36 
CWP N2  H16 SING N N 37 
# 
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 
CWP SMILES           ACDLabs              12.01 "c1(nc2c(n1)ccc(C)n2)NCc3cc(C)nn3C"                                                                           
CWP InChI            InChI                1.03  "InChI=1S/C13H16N6/c1-8-4-5-11-12(15-8)17-13(16-11)14-7-10-6-9(2)18-19(10)3/h4-6H,7H2,1-3H3,(H2,14,15,16,17)" 
CWP InChIKey         InChI                1.03  CZOWPFJOPIQOCT-UHFFFAOYSA-N                                                                                   
CWP SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2"                                                                            
CWP SMILES           CACTVS               3.385 "Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2"                                                                            
CWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(n1)[nH]c(n2)NCc3cc(nn3C)C"                                                                          
CWP SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(n1)[nH]c(n2)NCc3cc(nn3C)C"                                                                          
# 
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 
CWP "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine"   
CWP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-3~{H}-imidazo[4,5-b]pyridin-2-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 
CWP "Create component" 2017-10-05 RCSB 
CWP "Initial release"  2017-12-27 RCSB 
# 
