data_2HH
# 
_chem_comp.id                                    2HH 
_chem_comp.name                                  "1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-22 
_chem_comp.pdbx_modified_date                    2014-02-14 
_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                        202.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2HH 
_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        4N9B 
_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 
2HH C1  C1  C 0 1 N N N 16.455 -18.026 3.801  2.933  -2.019 0.217  C1  2HH 1  
2HH N2  N2  N 0 1 Y N N 15.264 -17.158 3.849  2.985  -0.561 0.089  N2  2HH 2  
2HH C3  C3  C 0 1 Y N N 14.639 -16.538 2.781  1.898  0.258  -0.026 C3  2HH 3  
2HH C4  C4  C 0 1 Y N N 13.587 -15.796 3.307  2.394  1.547  -0.123 C4  2HH 4  
2HH C5  C5  C 0 1 Y N N 13.603 -16.045 4.677  3.783  1.415  -0.057 C5  2HH 5  
2HH N6  N6  N 0 1 Y N N 14.615 -16.859 4.923  4.059  0.143  0.072  N6  2HH 6  
2HH C7  C7  C 0 1 N N N 15.032 -16.568 1.362  0.484  -0.148 -0.045 C7  2HH 7  
2HH O8  O8  O 0 1 N N N 15.988 -17.239 0.927  0.181  -1.306 0.169  O8  2HH 8  
2HH N9  N9  N 0 1 N N N 14.287 -15.750 0.562  -0.475 0.764  -0.300 N9  2HH 9  
2HH C10 C10 C 0 1 Y N N 14.614 -15.575 -0.779 -1.823 0.422  -0.147 C10 2HH 10 
2HH C11 C11 C 0 1 Y N N 13.717 -15.048 -1.694 -2.754 1.378  0.252  C11 2HH 11 
2HH C12 C12 C 0 1 Y N N 14.157 -14.876 -2.994 -4.077 0.991  0.388  C12 2HH 12 
2HH C13 C13 C 0 1 Y N N 15.486 -15.185 -3.298 -4.428 -0.320 0.126  C13 2HH 13 
2HH N14 N14 N 0 1 Y N N 16.315 -15.667 -2.381 -3.522 -1.202 -0.250 N14 2HH 14 
2HH C15 C15 C 0 1 Y N N 15.926 -15.860 -1.150 -2.254 -0.875 -0.397 C15 2HH 15 
2HH H1  H1  H 0 1 N N N 16.698 -18.373 4.816  2.903  -2.290 1.273  H1  2HH 16 
2HH H2  H2  H 0 1 N N N 16.251 -18.893 3.156  2.039  -2.396 -0.280 H2  2HH 17 
2HH H3  H3  H 0 1 N N N 17.306 -17.459 3.394  3.818  -2.457 -0.245 H3  2HH 18 
2HH H4  H4  H 0 1 N N N 12.902 -15.160 2.766  1.827  2.461  -0.226 H4  2HH 19 
2HH H5  H5  H 0 1 N N N 12.914 -15.646 5.406  4.501  2.221  -0.102 H5  2HH 20 
2HH H6  H6  H 0 1 N N N 13.497 -15.271 0.944  -0.231 1.657  -0.589 H6  2HH 21 
2HH H7  H7  H 0 1 N N N 12.712 -14.781 -1.403 -2.451 2.396  0.450  H7  2HH 22 
2HH H8  H8  H 0 1 N N N 13.487 -14.510 -3.759 -4.826 1.706  0.696  H8  2HH 23 
2HH H9  H9  H 0 1 N N N 15.847 -15.028 -4.304 -5.458 -0.627 0.231  H9  2HH 24 
2HH H10 H10 H 0 1 N N N 16.623 -16.241 -0.418 -1.541 -1.624 -0.707 H10 2HH 25 
# 
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 
2HH C13 C12 DOUB Y N 1  
2HH C13 N14 SING Y N 2  
2HH C12 C11 SING Y N 3  
2HH N14 C15 DOUB Y N 4  
2HH C11 C10 DOUB Y N 5  
2HH C15 C10 SING Y N 6  
2HH C10 N9  SING N N 7  
2HH N9  C7  SING N N 8  
2HH O8  C7  DOUB N N 9  
2HH C7  C3  SING N N 10 
2HH C3  C4  DOUB Y N 11 
2HH C3  N2  SING Y N 12 
2HH C4  C5  SING Y N 13 
2HH C1  N2  SING N N 14 
2HH N2  N6  SING Y N 15 
2HH C5  N6  DOUB Y N 16 
2HH C1  H1  SING N N 17 
2HH C1  H2  SING N N 18 
2HH C1  H3  SING N N 19 
2HH C4  H4  SING N N 20 
2HH C5  H5  SING N N 21 
2HH N9  H6  SING N N 22 
2HH C11 H7  SING N N 23 
2HH C12 H8  SING N N 24 
2HH C13 H9  SING N N 25 
2HH C15 H10 SING N N 26 
# 
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 
2HH SMILES           ACDLabs              12.01 "O=C(Nc1cccnc1)c2ccnn2C"                                                           
2HH InChI            InChI                1.03  "InChI=1S/C10H10N4O/c1-14-9(4-6-12-14)10(15)13-8-3-2-5-11-7-8/h2-7H,1H3,(H,13,15)" 
2HH InChIKey         InChI                1.03  LSEUGEFZKAZGSI-UHFFFAOYSA-N                                                        
2HH SMILES_CANONICAL CACTVS               3.385 "Cn1nccc1C(=O)Nc2cccnc2"                                                           
2HH SMILES           CACTVS               3.385 "Cn1nccc1C(=O)Nc2cccnc2"                                                           
2HH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1c(ccn1)C(=O)Nc2cccnc2"                                                         
2HH SMILES           "OpenEye OEToolkits" 1.7.6 "Cn1c(ccn1)C(=O)Nc2cccnc2"                                                         
# 
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 
2HH "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide" 
2HH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-methyl-N-pyridin-3-yl-pyrazole-3-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 
2HH "Create component" 2013-10-22 RCSB 
2HH "Initial release"  2014-02-19 RCSB 
# 
