data_2VU
# 
_chem_comp.id                                    2VU 
_chem_comp.name                                  "N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-27 
_chem_comp.pdbx_modified_date                    2014-05-30 
_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                        408.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2VU 
_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        4PPA 
_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 
2VU C1  C1  C 0 1 Y N N -10.963 -28.841 56.433 -7.414 1.920  -0.912 C1  2VU 1  
2VU C2  C2  C 0 1 Y N N -11.006 -27.501 56.815 -6.647 0.915  -1.473 C2  2VU 2  
2VU C3  C3  C 0 1 Y N N -10.920 -26.492 55.858 -6.214 -0.147 -0.699 C3  2VU 3  
2VU C4  C4  C 0 1 Y N N -10.802 -26.817 54.512 -6.547 -0.211 0.638  C4  2VU 4  
2VU C5  C5  C 0 1 Y N N -10.759 -28.165 54.119 -7.321 0.800  1.210  C5  2VU 5  
2VU C6  C6  C 0 1 Y N N -10.839 -29.181 55.093 -7.749 1.872  0.425  C6  2VU 6  
2VU C7  C7  C 0 1 N N N -10.627 -28.499 52.731 -7.670 0.741  2.598  C7  2VU 7  
2VU N8  N8  N 0 1 N N N -10.524 -28.762 51.631 -7.946 0.694  3.699  N8  2VU 8  
2VU C9  C9  C 0 1 N N N -10.970 -25.038 56.270 -5.379 -1.238 -1.319 C9  2VU 9  
2VU N10 N10 N 0 1 Y N N -12.374 -24.693 56.478 -3.960 -0.892 -1.202 N10 2VU 10 
2VU C11 C11 C 0 1 Y N N -13.242 -24.276 55.524 -2.993 -1.664 -0.642 C11 2VU 11 
2VU C12 C12 C 0 1 Y N N -14.452 -24.097 56.110 -1.821 -0.984 -0.734 C12 2VU 12 
2VU C13 C13 C 0 1 Y N N -14.312 -24.466 57.462 -2.083 0.239  -1.368 C13 2VU 13 
2VU N14 N14 N 0 1 Y N N -13.074 -24.817 57.685 -3.359 0.290  -1.653 N14 2VU 14 
2VU N15 N15 N 0 1 N N N -15.629 -23.678 55.437 -0.568 -1.427 -0.273 N15 2VU 15 
2VU C16 C16 C 0 1 N N N -16.857 -23.598 56.009 0.521  -0.647 -0.429 C16 2VU 16 
2VU O17 O17 O 0 1 N N N -17.024 -23.850 57.192 0.419  0.439  -0.966 O17 2VU 17 
2VU C18 C18 C 0 1 Y N N -18.026 -23.189 55.209 1.834  -1.111 0.053  C18 2VU 18 
2VU C19 C19 C 0 1 Y N N -19.371 -22.922 55.736 3.110  -0.389 -0.037 C19 2VU 19 
2VU C20 C20 C 0 1 Y N N -19.952 -22.959 57.011 3.517  0.843  -0.543 C20 2VU 20 
2VU C21 C21 C 0 1 Y N N -21.271 -22.636 57.167 4.828  1.212  -0.458 C21 2VU 21 
2VU C22 C22 C 0 1 Y N N -22.060 -22.272 56.053 5.767  0.360  0.134  C22 2VU 22 
2VU C23 C23 C 0 1 Y N N -21.486 -22.208 54.771 5.378  -0.872 0.642  C23 2VU 23 
2VU C24 C24 C 0 1 Y N N -20.134 -22.541 54.602 4.046  -1.257 0.562  C24 2VU 24 
2VU N25 N25 N 0 1 Y N N -19.263 -22.600 53.538 3.339  -2.366 0.950  N25 2VU 25 
2VU N27 N27 N 0 1 Y N N -18.085 -22.971 53.910 2.095  -2.252 0.655  N27 2VU 26 
2VU C28 C28 C 0 1 Y N N -23.477 -21.861 56.300 7.190  0.775  0.218  C28 2VU 27 
2VU C29 C29 C 0 1 Y N N -24.280 -21.128 55.468 7.714  1.952  -0.232 C29 2VU 28 
2VU N30 N30 N 0 1 Y N N -25.456 -20.923 56.098 9.036  1.938  0.035  N30 2VU 29 
2VU N32 N32 N 0 1 Y N N -25.386 -21.515 57.363 9.342  0.726  0.665  N32 2VU 30 
2VU C33 C33 C 0 1 Y N N -24.208 -22.063 57.493 8.243  0.030  0.783  C33 2VU 31 
2VU H1  H1  H 0 1 N N N -11.026 -29.617 57.182 -7.748 2.747  -1.522 H1  2VU 32 
2VU H2  H2  H 0 1 N N N -11.107 -27.243 57.859 -6.384 0.960  -2.520 H2  2VU 33 
2VU H3  H3  H 0 1 N N N -10.743 -26.035 53.770 -6.209 -1.041 1.241  H3  2VU 34 
2VU H4  H4  H 0 1 N N N -10.804 -30.219 54.798 -8.349 2.658  0.861  H4  2VU 35 
2VU H5  H5  H 0 1 N N N -10.404 -24.891 57.202 -5.568 -2.178 -0.802 H5  2VU 36 
2VU H6  H6  H 0 1 N N N -10.541 -24.407 55.477 -5.641 -1.343 -2.372 H6  2VU 37 
2VU H7  H7  H 0 1 N N N -13.011 -24.115 54.481 -3.131 -2.641 -0.203 H7  2VU 38 
2VU H8  H8  H 0 1 N N N -15.103 -24.460 58.197 -1.355 1.006  -1.589 H8  2VU 39 
2VU H9  H9  H 0 1 N N N -15.548 -23.424 54.473 -0.487 -2.293 0.155  H9  2VU 40 
2VU H10 H10 H 0 1 N N N -19.359 -23.242 57.868 2.797  1.504  -1.002 H10 2VU 41 
2VU H11 H11 H 0 1 N N N -21.714 -22.659 58.152 5.144  2.167  -0.851 H11 2VU 42 
2VU H12 H12 H 0 1 N N N -22.082 -21.905 53.923 6.106  -1.526 1.098  H12 2VU 43 
2VU H13 H13 H 0 1 N N N -19.512 -22.382 52.594 3.728  -3.135 1.396  H13 2VU 44 
2VU H14 H14 H 0 1 N N N -24.018 -20.776 54.481 7.169  2.750  -0.715 H14 2VU 45 
2VU H15 H15 H 0 1 N N N -26.243 -20.432 55.724 9.665  2.645  -0.174 H15 2VU 46 
2VU H16 H16 H 0 1 N N N -23.851 -22.585 58.368 8.157  -0.949 1.232  H16 2VU 47 
# 
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 
2VU N8  C7  TRIP N N 1  
2VU C7  C5  SING N N 2  
2VU N25 N27 SING Y N 3  
2VU N25 C24 SING Y N 4  
2VU N27 C18 DOUB Y N 5  
2VU C5  C4  DOUB Y N 6  
2VU C5  C6  SING Y N 7  
2VU C4  C3  SING Y N 8  
2VU C24 C23 DOUB Y N 9  
2VU C24 C19 SING Y N 10 
2VU C23 C22 SING Y N 11 
2VU C6  C1  DOUB Y N 12 
2VU C18 C19 SING Y N 13 
2VU C18 C16 SING N N 14 
2VU N15 C16 SING N N 15 
2VU N15 C12 SING N N 16 
2VU C29 N30 SING Y N 17 
2VU C29 C28 DOUB Y N 18 
2VU C11 C12 DOUB Y N 19 
2VU C11 N10 SING Y N 20 
2VU C19 C20 DOUB Y N 21 
2VU C3  C9  SING N N 22 
2VU C3  C2  DOUB Y N 23 
2VU C16 O17 DOUB N N 24 
2VU C22 C28 SING N N 25 
2VU C22 C21 DOUB Y N 26 
2VU N30 N32 SING Y N 27 
2VU C12 C13 SING Y N 28 
2VU C9  N10 SING N N 29 
2VU C28 C33 SING Y N 30 
2VU C1  C2  SING Y N 31 
2VU N10 N14 SING Y N 32 
2VU C20 C21 SING Y N 33 
2VU N32 C33 DOUB Y N 34 
2VU C13 N14 DOUB Y N 35 
2VU C1  H1  SING N N 36 
2VU C2  H2  SING N N 37 
2VU C4  H3  SING N N 38 
2VU C6  H4  SING N N 39 
2VU C9  H5  SING N N 40 
2VU C9  H6  SING N N 41 
2VU C11 H7  SING N N 42 
2VU C13 H8  SING N N 43 
2VU N15 H9  SING N N 44 
2VU C20 H10 SING N N 45 
2VU C21 H11 SING N N 46 
2VU C23 H12 SING N N 47 
2VU N25 H13 SING N N 48 
2VU C29 H14 SING N N 49 
2VU N30 H15 SING N N 50 
2VU C33 H16 SING N N 51 
# 
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 
2VU SMILES           ACDLabs              12.01 "N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45"                                                                                                                   
2VU InChI            InChI                1.03  "InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)" 
2VU InChIKey         InChI                1.03  LBYBJJIMARLHMV-UHFFFAOYSA-N                                                                                                                                             
2VU SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5"                                                                                                             
2VU SMILES           CACTVS               3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5"                                                                                                             
2VU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5"                                                                                                           
2VU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5"                                                                                                           
# 
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 
2VU "SYSTEMATIC NAME" ACDLabs              12.01 "N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide"     
2VU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-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 
2VU "Create component" 2014-02-27 RCSB 
2VU "Initial release"  2014-06-04 RCSB 
# 
