data_6YD
# 
_chem_comp.id                                    6YD 
_chem_comp.name                                  "~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 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                     2016-07-26 
_chem_comp.pdbx_modified_date                    2016-08-12 
_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                        325.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6YD 
_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        5KX7 
_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 
6YD N01 N1  N 0 1 N N N 34.823 40.437 60.755 -1.304 0.379  0.005  N01 6YD 1  
6YD C02 C1  C 0 1 N N N 33.862 40.298 61.726 -0.865 1.654  -0.007 C02 6YD 2  
6YD O03 O1  O 0 1 N N N 34.150 40.103 62.902 -1.662 2.571  -0.019 O03 6YD 3  
6YD C04 C2  C 0 1 Y N N 32.432 40.240 61.258 0.589  1.936  -0.006 C04 6YD 4  
6YD N05 N2  N 0 1 Y N N 32.193 40.474 59.958 1.454  0.929  0.001  N05 6YD 5  
6YD C06 C3  C 0 1 Y N N 30.934 40.319 59.515 2.760  1.139  0.002  C06 6YD 6  
6YD C07 C4  C 0 1 Y N N 29.888 39.904 60.335 3.273  2.439  -0.005 C07 6YD 7  
6YD C08 C5  C 0 1 Y N N 30.157 39.639 61.662 2.399  3.511  -0.012 C08 6YD 8  
6YD C09 C6  C 0 1 Y N N 31.442 39.811 62.140 1.035  3.255  -0.018 C09 6YD 9  
6YD C10 C7  C 0 1 Y N N 30.724 40.579 58.072 3.690  -0.017 0.010  C10 6YD 10 
6YD C11 C8  C 0 1 Y N N 29.534 40.825 57.357 5.094  0.044  0.112  C11 6YD 11 
6YD N12 N3  N 0 1 Y N N 29.755 41.004 56.066 5.555  -1.178 0.084  N12 6YD 12 
6YD N13 N4  N 0 1 Y N N 31.141 40.852 55.927 4.475  -2.060 -0.035 N13 6YD 13 
6YD C14 C9  C 0 1 Y N N 31.707 40.593 57.111 3.340  -1.334 -0.073 C14 6YD 14 
6YD C15 C10 C 0 1 Y N N 36.207 40.269 61.019 -2.681 0.112  0.004  C15 6YD 15 
6YD C16 C11 C 0 1 Y N N 36.938 40.260 62.237 -3.696 1.017  -0.009 C16 6YD 16 
6YD N17 N5  N 0 1 Y N N 38.227 40.072 61.930 -4.857 0.313  -0.005 N17 6YD 17 
6YD N18 N6  N 0 1 Y N N 38.450 39.940 60.600 -4.611 -0.948 0.009  N18 6YD 18 
6YD C19 C12 C 0 1 Y N N 37.235 40.056 60.050 -3.309 -1.160 0.009  C19 6YD 19 
6YD C20 C13 C 0 1 N N N 39.353 39.975 62.851 -6.196 0.905  -0.015 C20 6YD 20 
6YD C21 C14 C 0 1 N N N 37.041 39.925 58.598 -2.635 -2.472 0.023  C21 6YD 21 
6YD N22 N7  N 0 1 N N N 38.029 39.351 57.911 -3.364 -3.605 0.037  N22 6YD 22 
6YD O23 O2  O 0 1 N N N 35.969 40.305 58.071 -1.420 -2.531 0.021  O23 6YD 23 
6YD C24 C15 C 0 1 N N N 31.809 40.967 54.639 4.562  -3.520 -0.101 C24 6YD 24 
6YD H1  H1  H 0 1 N N N 34.536 40.666 59.825 -0.668 -0.353 0.010  H1  6YD 25 
6YD H2  H2  H 0 1 N N N 28.889 39.792 59.941 4.340  2.605  -0.004 H2  6YD 26 
6YD H3  H3  H 0 1 N N N 29.371 39.300 62.321 2.770  4.525  -0.018 H3  6YD 27 
6YD H4  H4  H 0 1 N N N 31.675 39.617 63.177 0.327  4.071  -0.028 H4  6YD 28 
6YD H5  H5  H 0 1 N N N 28.555 40.863 57.811 5.685  0.944  0.197  H5  6YD 29 
6YD H6  H6  H 0 1 N N N 32.760 40.423 57.283 2.337  -1.723 -0.160 H6  6YD 30 
6YD H7  H7  H 0 1 N N N 36.529 40.382 63.229 -3.597 2.092  -0.019 H7  6YD 31 
6YD H8  H8  H 0 1 N N N 40.278 39.797 62.283 -6.525 1.042  -1.045 H8  6YD 32 
6YD H9  H9  H 0 1 N N N 39.446 40.914 63.417 -6.890 0.244  0.503  H9  6YD 33 
6YD H10 H10 H 0 1 N N N 39.185 39.141 63.549 -6.170 1.872  0.489  H10 6YD 34 
6YD H11 H11 H 0 1 N N N 37.934 39.205 56.926 -4.333 -3.558 0.038  H11 6YD 35 
6YD H12 H12 H 0 1 N N N 38.865 39.066 58.381 -2.921 -4.467 0.046  H12 6YD 36 
6YD H13 H13 H 0 1 N N N 31.065 41.181 53.857 4.511  -3.933 0.907  H13 6YD 37 
6YD H14 H14 H 0 1 N N N 32.544 41.785 54.679 3.733  -3.908 -0.694 H14 6YD 38 
6YD H15 H15 H 0 1 N N N 32.323 40.023 54.407 5.505  -3.808 -0.564 H15 6YD 39 
# 
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 
6YD C24 N13 SING N N 1  
6YD N13 N12 SING Y N 2  
6YD N13 C14 SING Y N 3  
6YD N12 C11 DOUB Y N 4  
6YD C14 C10 DOUB Y N 5  
6YD C11 C10 SING Y N 6  
6YD N22 C21 SING N N 7  
6YD O23 C21 DOUB N N 8  
6YD C10 C06 SING N N 9  
6YD C21 C19 SING N N 10 
6YD C06 N05 DOUB Y N 11 
6YD C06 C07 SING Y N 12 
6YD N05 C04 SING Y N 13 
6YD C19 N18 DOUB Y N 14 
6YD C19 C15 SING Y N 15 
6YD C07 C08 DOUB Y N 16 
6YD N18 N17 SING Y N 17 
6YD N01 C15 SING N N 18 
6YD N01 C02 SING N N 19 
6YD C15 C16 DOUB Y N 20 
6YD C04 C02 SING N N 21 
6YD C04 C09 DOUB Y N 22 
6YD C08 C09 SING Y N 23 
6YD C02 O03 DOUB N N 24 
6YD N17 C16 SING Y N 25 
6YD N17 C20 SING N N 26 
6YD N01 H1  SING N N 27 
6YD C07 H2  SING N N 28 
6YD C08 H3  SING N N 29 
6YD C09 H4  SING N N 30 
6YD C11 H5  SING N N 31 
6YD C14 H6  SING N N 32 
6YD C16 H7  SING N N 33 
6YD C20 H8  SING N N 34 
6YD C20 H9  SING N N 35 
6YD C20 H10 SING N N 36 
6YD N22 H11 SING N N 37 
6YD N22 H12 SING N N 38 
6YD C24 H13 SING N N 39 
6YD C24 H14 SING N N 40 
6YD C24 H15 SING N N 41 
# 
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 
6YD InChI            InChI                1.03  "InChI=1S/C15H15N7O2/c1-21-7-9(6-17-21)10-4-3-5-11(18-10)15(24)19-12-8-22(2)20-13(12)14(16)23/h3-8H,1-2H3,(H2,16,23)(H,19,24)" 
6YD InChIKey         InChI                1.03  XTVOMCVEGADMQN-UHFFFAOYSA-N                                                                                                    
6YD SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(C)nc3C(N)=O"                                                                                   
6YD SMILES           CACTVS               3.385 "Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(C)nc3C(N)=O"                                                                                   
6YD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(nc3C(=O)N)C"                                                                                   
6YD SMILES           "OpenEye OEToolkits" 2.0.5 "Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(nc3C(=O)N)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 
6YD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6YD "Create component" 2016-07-26 RCSB 
6YD "Initial release"  2016-08-17 RCSB 
# 
