data_A9Y
# 
_chem_comp.id                                    A9Y 
_chem_comp.name                                  "(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-13 
_chem_comp.pdbx_modified_date                    2017-08-04 
_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                        346.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A9Y 
_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        5XZB 
_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 
A9Y CAH C1  C 0 1 Y N N 115.025 111.108 170.666 4.340  -1.878 0.968  CAH A9Y 1  
A9Y CAD C2  C 0 1 Y N N 116.192 111.286 171.398 4.538  -1.426 2.256  CAD A9Y 2  
A9Y CAE C3  C 0 1 Y N N 116.267 110.688 172.647 4.126  -0.157 2.622  CAE A9Y 3  
A9Y CAI C4  C 0 1 Y N N 115.164 109.968 173.089 3.509  0.670  1.697  CAI A9Y 4  
A9Y CAT C5  C 0 1 Y N N 114.066 109.806 172.334 3.306  0.229  0.411  CAT A9Y 5  
A9Y CAR C6  C 0 1 Y N N 114.006 110.389 171.135 3.720  -1.051 0.030  CAR A9Y 6  
A9Y CAP C7  C 0 1 N N N 112.808 110.110 170.635 3.373  -1.238 -1.390 CAP A9Y 7  
A9Y OAB O1  O 0 1 N N N 112.484 110.453 169.505 3.595  -2.245 -2.033 OAB A9Y 8  
A9Y OAO O2  O 0 1 N N N 111.949 109.558 171.525 2.775  -0.136 -1.872 OAO A9Y 9  
A9Y CAY C8  C 0 1 N N R 112.836 109.121 172.557 2.684  0.855  -0.812 CAY A9Y 10 
A9Y CAV C9  C 0 1 Y N N 112.876 107.700 172.528 1.240  1.192  -0.543 CAV A9Y 11 
A9Y CAS C10 C 0 1 Y N N 111.897 106.982 172.001 0.212  0.306  -0.475 CAS A9Y 12 
A9Y OAC O3  O 0 1 N N N 110.757 107.401 171.395 0.298  -1.039 -0.637 OAC A9Y 13 
A9Y CAQ C11 C 0 1 Y N N 113.733 106.775 172.984 0.722  2.471  -0.312 CAQ A9Y 14 
A9Y CAA C12 C 0 1 N N N 115.075 106.863 173.714 1.515  3.752  -0.292 CAA A9Y 15 
A9Y NAM N1  N 0 1 Y N N 113.230 105.594 172.682 -0.567 2.367  -0.118 NAM A9Y 16 
A9Y NAZ N2  N 0 1 Y N N 112.219 105.697 172.161 -0.922 1.015  -0.214 NAZ A9Y 17 
A9Y CAU C13 C 0 1 Y N N 111.576 104.624 171.743 -2.200 0.491  -0.066 CAU A9Y 18 
A9Y NAL N3  N 0 1 Y N N 112.200 103.464 171.653 -3.322 1.223  0.196  NAL A9Y 19 
A9Y CAW C14 C 0 1 Y N N 111.329 102.598 171.168 -4.382 0.337  0.269  CAW A9Y 20 
A9Y CAJ C15 C 0 1 Y N N 111.470 101.304 170.909 -5.741 0.481  0.503  CAJ A9Y 21 
A9Y CAF C16 C 0 1 Y N N 110.408 100.580 170.397 -6.557 -0.631 0.511  CAF A9Y 22 
A9Y CAG C17 C 0 1 Y N N 109.212 101.243 170.171 -6.028 -1.894 0.287  CAG A9Y 23 
A9Y CAK C18 C 0 1 Y N N 109.122 102.597 170.460 -4.681 -2.055 0.053  CAK A9Y 24 
A9Y CAX C19 C 0 1 Y N N 110.174 103.245 170.950 -3.840 -0.939 0.040  CAX A9Y 25 
A9Y NAN N4  N 0 1 Y N N 110.329 104.525 171.299 -2.507 -0.776 -0.162 NAN A9Y 26 
A9Y H1  H1  H 0 1 N N N 114.941 111.565 169.691 4.668  -2.867 0.684  H1  A9Y 27 
A9Y H2  H2  H 0 1 N N N 117.013 111.870 171.008 5.018  -2.065 2.982  H2  A9Y 28 
A9Y H3  H3  H 0 1 N N N 117.154 110.779 173.256 4.284  0.190  3.633  H3  A9Y 29 
A9Y H4  H4  H 0 1 N N N 115.191 109.524 174.073 3.187  1.659  1.987  H4  A9Y 30 
A9Y H5  H5  H 0 1 N N N 112.428 109.441 173.527 3.232  1.755  -1.092 H5  A9Y 31 
A9Y H7  H7  H 0 1 N N N 115.460 105.849 173.898 1.545  4.177  -1.295 H7  A9Y 32 
A9Y H8  H8  H 0 1 N N N 115.793 107.421 173.095 1.044  4.460  0.389  H8  A9Y 33 
A9Y H9  H9  H 0 1 N N N 114.937 107.382 174.674 2.531  3.545  0.045  H9  A9Y 34 
A9Y H10 H10 H 0 1 N N N 113.150 103.277 171.904 -3.367 2.185  0.309  H10 A9Y 35 
A9Y H11 H11 H 0 1 N N N 112.415 100.816 171.098 -6.160 1.461  0.679  H11 A9Y 36 
A9Y H12 H12 H 0 1 N N N 110.508 99.527  170.179 -7.616 -0.518 0.694  H12 A9Y 37 
A9Y H13 H13 H 0 1 N N N 108.360 100.712 169.774 -6.677 -2.757 0.297  H13 A9Y 38 
A9Y H14 H14 H 0 1 N N N 108.196 103.125 170.287 -4.275 -3.041 -0.121 H14 A9Y 39 
A9Y H6  H6  H 0 1 N N N 110.731 108.351 171.390 0.184  -1.333 -1.551 H6  A9Y 40 
# 
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 
A9Y OAB CAP DOUB N N 1  
A9Y CAG CAF DOUB Y N 2  
A9Y CAG CAK SING Y N 3  
A9Y CAF CAJ SING Y N 4  
A9Y CAK CAX DOUB Y N 5  
A9Y CAP CAR SING N N 6  
A9Y CAP OAO SING N N 7  
A9Y CAH CAR DOUB Y N 8  
A9Y CAH CAD SING Y N 9  
A9Y CAJ CAW DOUB Y N 10 
A9Y CAX CAW SING Y N 11 
A9Y CAX NAN SING Y N 12 
A9Y CAR CAT SING Y N 13 
A9Y CAW NAL SING Y N 14 
A9Y NAN CAU DOUB Y N 15 
A9Y OAC CAS SING N N 16 
A9Y CAD CAE DOUB Y N 17 
A9Y OAO CAY SING N N 18 
A9Y NAL CAU SING Y N 19 
A9Y CAU NAZ SING N N 20 
A9Y CAS NAZ SING Y N 21 
A9Y CAS CAV DOUB Y N 22 
A9Y NAZ NAM SING Y N 23 
A9Y CAT CAY SING N N 24 
A9Y CAT CAI DOUB Y N 25 
A9Y CAV CAY SING N N 26 
A9Y CAV CAQ SING Y N 27 
A9Y CAE CAI SING Y N 28 
A9Y NAM CAQ DOUB Y N 29 
A9Y CAQ CAA SING N N 30 
A9Y CAH H1  SING N N 31 
A9Y CAD H2  SING N N 32 
A9Y CAE H3  SING N N 33 
A9Y CAI H4  SING N N 34 
A9Y CAY H5  SING N N 35 
A9Y CAA H7  SING N N 36 
A9Y CAA H8  SING N N 37 
A9Y CAA H9  SING N N 38 
A9Y NAL H10 SING N N 39 
A9Y CAJ H11 SING N N 40 
A9Y CAF H12 SING N N 41 
A9Y CAG H13 SING N N 42 
A9Y CAK H14 SING N N 43 
A9Y OAC H6  SING N N 44 
# 
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 
A9Y SMILES           ACDLabs              12.01 "c1c2c(ccc1)C(OC2=O)c3c(C)nn(c3O)c5nc4ccccc4n5"                                                                                                 
A9Y InChI            InChI                1.03  "InChI=1S/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)/t16-/m1/s1" 
A9Y InChIKey         InChI                1.03  JRMYHMGBFVARON-MRXNPFEDSA-N                                                                                                                     
A9Y SMILES_CANONICAL CACTVS               3.385 "Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4"                                                                                           
A9Y SMILES           CACTVS               3.385 "Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4"                                                                                             
A9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5ccccc5C(=O)O4"                                                                                          
A9Y SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4"                                                                                              
# 
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 
A9Y "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one"       
A9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A9Y "Create component"   2017-07-13 RCSB 
A9Y "Other modification" 2017-07-20 RCSB 
A9Y "Initial release"    2017-08-09 RCSB 
# 
