data_A0J
# 
_chem_comp.id                                    A0J 
_chem_comp.name                                  "3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-08 
_chem_comp.pdbx_modified_date                    2015-05-08 
_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                        317.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A0J 
_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        5ALO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
A0J C1   C1   C 0 1 N N N -12.874 -11.792 26.074 -1.594 0.325  1.782  C1   A0J 1  
A0J C2   C2   C 0 1 N N R -13.051 -10.290 26.274 -1.367 -0.301 0.404  C2   A0J 2  
A0J C3   C3   C 0 1 Y N N -12.597 -9.527  25.062 0.092  -0.643 0.212  C3   A0J 3  
A0J C4   C4   C 0 1 Y N N -11.323 -9.276  24.579 1.235  0.121  0.194  C4   A0J 4  
A0J C5   C5   C 0 1 Y N N -11.180 -8.526  23.421 2.473  -0.488 -0.010 C5   A0J 5  
A0J C6   C6   C 0 1 Y N N -12.297 -8.063  22.742 2.539  -1.867 -0.194 C6   A0J 6  
A0J C7   C7   C 0 1 Y N N -13.572 -8.295  23.222 1.390  -2.626 -0.175 C7   A0J 7  
A0J C8   C8   C 0 1 Y N N -13.678 -9.026  24.385 0.150  -2.020 0.029  C8   A0J 8  
A0J N9   N9   N 0 1 N N N -14.848 -9.380  25.039 -1.132 -2.568 0.089  N9   A0J 9  
A0J C10  C10  C 0 1 N N N -14.542 -10.049 26.212 -2.075 -1.635 0.305  C10  A0J 10 
A0J O11  O11  O 0 1 N N N -15.343 -10.408 27.060 -3.269 -1.827 0.401  O11  A0J 11 
A0J C12  C12  C 0 1 Y N N -9.864  -8.196  22.929 3.713  0.329  -0.030 C12  A0J 12 
A0J C13  C13  C 0 1 Y N N -9.417  -7.893  21.618 3.793  1.724  0.142  C13  A0J 13 
A0J N14  N14  N 0 1 Y N N -8.107  -7.622  21.580 5.050  2.072  0.060  N14  A0J 14 
A0J N15  N15  N 0 1 Y N N -7.728  -7.751  22.863 5.816  0.922  -0.166 N15  A0J 15 
A0J C16  C16  C 0 1 Y N N -8.739  -8.086  23.719 4.982  -0.137 -0.213 C16  A0J 16 
A0J C17  C17  C 0 1 N N N -6.344  -7.529  23.229 7.272  0.876  -0.319 C17  A0J 17 
A0J C18  C18  C 0 1 N N N -12.552 -9.754  27.626 -1.846 0.646  -0.698 C18  A0J 18 
A0J C19  C19  C 0 1 Y N N -11.079 -9.900  27.860 -3.313 0.935  -0.511 C19  A0J 19 
A0J C20  C20  C 0 1 Y N N -10.538 -11.083 28.335 -3.713 2.007  0.264  C20  A0J 20 
A0J C21  C21  C 0 1 Y N N -9.178  -11.196 28.533 -5.059 2.272  0.436  C21  A0J 21 
A0J C22  C22  C 0 1 Y N N -8.362  -10.120 28.263 -6.005 1.464  -0.168 C22  A0J 22 
A0J C23  C23  C 0 1 Y N N -8.882  -8.928  27.812 -5.605 0.393  -0.943 C23  A0J 23 
A0J C24  C24  C 0 1 Y N N -10.241 -8.827  27.614 -4.259 0.131  -1.119 C24  A0J 24 
A0J H11C H11C H 0 0 N N N -13.213 -12.325 26.974 -1.003 1.236  1.869  H11C A0J 25 
A0J H12C H12C H 0 0 N N N -13.469 -12.119 25.208 -2.651 0.565  1.903  H12C A0J 26 
A0J H13C H13C H 0 0 N N N -11.812 -12.015 25.894 -1.291 -0.381 2.556  H13C A0J 27 
A0J H181 H181 H 0 0 N N N -12.802 -8.684  27.682 -1.283 1.578  -0.646 H181 A0J 28 
A0J H182 H182 H 0 0 N N N -13.080 -10.297 28.424 -1.688 0.181  -1.671 H182 A0J 29 
A0J H4   H4   H 0 1 N N N -10.455 -9.658  25.096 1.174  1.190  0.337  H4   A0J 30 
A0J H6   H6   H 0 1 N N N -12.168 -7.512  21.822 3.495  -2.344 -0.352 H6   A0J 31 
A0J H7   H7   H 0 1 N N N -14.445 -7.920  22.709 1.448  -3.695 -0.318 H7   A0J 32 
A0J H9   H9   H 0 1 N N N -15.772 -9.182  24.713 -1.321 -3.514 -0.014 H9   A0J 33 
A0J H13  H13  H 0 1 N N N -10.060 -7.882  20.750 2.961  2.391  0.312  H13  A0J 34 
A0J H16  H16  H 0 1 N N N -8.671  -8.233  24.787 5.267  -1.167 -0.369 H16  A0J 35 
A0J H171 H171 H 0 0 N N N -5.764  -7.267  22.332 7.736  0.734  0.657  H171 A0J 36 
A0J H172 H172 H 0 0 N N N -6.285  -6.706  23.956 7.543  0.048  -0.975 H172 A0J 37 
A0J H173 H173 H 0 0 N N N -5.932  -8.445  23.677 7.622  1.813  -0.754 H173 A0J 38 
A0J H20  H20  H 0 1 N N N -11.184 -11.921 28.551 -2.974 2.638  0.736  H20  A0J 39 
A0J H24  H24  H 0 1 N N N -10.659 -7.896  27.261 -3.946 -0.705 -1.728 H24  A0J 40 
A0J H21  H21  H 0 1 N N N -8.756  -12.121 28.897 -5.372 3.109  1.042  H21  A0J 41 
A0J H22  H22  H 0 1 N N N -7.296  -10.213 28.408 -7.056 1.671  -0.033 H22  A0J 42 
A0J H23  H23  H 0 1 N N N -8.235  -8.086  27.617 -6.344 -0.239 -1.415 H23  A0J 43 
# 
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 
A0J C1  C2   SING N N 1  
A0J C2  C3   SING N N 2  
A0J C2  C10  SING N N 3  
A0J C2  C18  SING N N 4  
A0J C3  C4   SING Y N 5  
A0J C3  C8   DOUB Y N 6  
A0J C4  C5   DOUB Y N 7  
A0J C5  C6   SING Y N 8  
A0J C5  C12  SING N N 9  
A0J C6  C7   DOUB Y N 10 
A0J C7  C8   SING Y N 11 
A0J C8  N9   SING N N 12 
A0J N9  C10  SING N N 13 
A0J C10 O11  DOUB N N 14 
A0J C12 C13  SING Y N 15 
A0J C12 C16  DOUB Y N 16 
A0J C13 N14  DOUB Y N 17 
A0J N14 N15  SING Y N 18 
A0J N15 C16  SING Y N 19 
A0J N15 C17  SING N N 20 
A0J C18 C19  SING N N 21 
A0J C19 C20  SING Y N 22 
A0J C19 C24  DOUB Y N 23 
A0J C20 C21  DOUB Y N 24 
A0J C21 C22  SING Y N 25 
A0J C22 C23  DOUB Y N 26 
A0J C23 C24  SING Y N 27 
A0J C1  H11C SING N N 28 
A0J C1  H12C SING N N 29 
A0J C1  H13C SING N N 30 
A0J C18 H181 SING N N 31 
A0J C18 H182 SING N N 32 
A0J C4  H4   SING N N 33 
A0J C6  H6   SING N N 34 
A0J C7  H7   SING N N 35 
A0J N9  H9   SING N N 36 
A0J C13 H13  SING N N 37 
A0J C16 H16  SING N N 38 
A0J C17 H171 SING N N 39 
A0J C17 H172 SING N N 40 
A0J C17 H173 SING N N 41 
A0J C20 H20  SING N N 42 
A0J C24 H24  SING N N 43 
A0J C21 H21  SING N N 44 
A0J C22 H22  SING N N 45 
A0J C23 H23  SING N N 46 
# 
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 
A0J InChI            InChI                1.03  "InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t20-/m1/s1" 
A0J InChIKey         InChI                1.03  PXFSEAGTJRSUCG-HXUWFJFHSA-N                                                                                                                   
A0J SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccccc4)c3c2"                                                                                                
A0J SMILES           CACTVS               3.385 "Cn1cc(cn1)c2ccc3NC(=O)[C](C)(Cc4ccccc4)c3c2"                                                                                                 
A0J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4"                                                                                                  
A0J SMILES           "OpenEye OEToolkits" 1.7.6 "CC1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4"                                                                                                     
# 
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 
A0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-methyl-5-(1-methylpyrazol-4-yl)-3-(phenylmethyl)-1H-indol-2-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 
A0J "Create component" 2015-03-08 EBI  
A0J "Initial release"  2015-05-13 RCSB 
# 
