data_8HY
# 
_chem_comp.id                                    8HY 
_chem_comp.name                                  "N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-09 
_chem_comp.pdbx_modified_date                    2017-06-23 
_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                        397.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8HY 
_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        5UPE 
_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 
8HY N1  N1  N 0 1 N N N 14.196 3.090  -2.556  3.317   -0.899 -0.175 N1  8HY 1  
8HY C4  C1  C 0 1 Y N N 14.171 5.217  -1.392  0.893   -1.211 -0.276 C4  8HY 2  
8HY C5  C2  C 0 1 Y N N 13.547 6.444  -1.196  -0.193  -2.082 -0.399 C5  8HY 3  
8HY C6  C3  C 0 1 Y N N 13.926 7.274  -0.153  -1.477  -1.584 -0.388 C6  8HY 4  
8HY C7  C4  C 0 1 N N N 13.559 4.250  -2.369  2.271   -1.740 -0.293 C7  8HY 5  
8HY C8  C5  C 0 1 N N N 13.749 2.047  -3.477  4.685   -1.423 -0.198 C8  8HY 6  
8HY C10 C6  C 0 1 N N N 14.815 3.357  -5.423  7.105   -0.816 -0.070 C10 8HY 7  
8HY C13 C7  C 0 1 Y N N 17.129 3.063  -8.426  9.447   2.025  -0.905 C13 8HY 8  
8HY C15 C8  C 0 1 Y N N 14.878 2.780  -9.184  9.396   1.757  1.474  C15 8HY 9  
8HY C17 C9  C 0 1 Y N N 16.002 8.470  4.344   -5.651  1.147  -0.399 C17 8HY 10 
8HY C20 C10 C 0 1 Y N N 15.381 9.047  8.095   -9.286  2.003  -0.420 C20 8HY 11 
8HY C21 C11 C 0 1 Y N N 14.339 9.963  7.979   -9.719  0.868  0.277  C21 8HY 12 
8HY C22 C12 C 0 1 Y N N 13.895 10.355 6.727   -8.854  -0.082 0.706  C22 8HY 13 
8HY C24 C13 C 0 1 Y N N 14.247 10.168 4.139   -6.343  -0.664 0.726  C24 8HY 14 
8HY O1  O1  O 0 1 N N N 12.533 4.538  -2.986  2.462   -2.935 -0.414 O1  8HY 15 
8HY C9  C14 C 0 1 N N N 13.631 2.492  -4.944  5.677   -0.268 -0.046 C9  8HY 16 
8HY C11 C15 C 0 1 Y N N 15.309 3.164  -6.838  8.082   0.322  0.079  C11 8HY 17 
8HY C16 C16 C 0 1 Y N N 14.419 2.945  -7.886  8.500   0.713  1.337  C16 8HY 18 
8HY C14 C17 C 0 1 Y N N 16.235 2.844  -9.456  9.869   2.413  0.353  C14 8HY 19 
8HY C12 C18 C 0 1 Y N N 16.671 3.218  -7.126  8.551   0.981  -1.041 C12 8HY 20 
8HY C3  C19 C 0 1 Y N N 15.323 4.937  -0.650  0.672   0.162  -0.143 C3  8HY 21 
8HY C2  C20 C 0 1 Y N N 15.733 5.784  0.370   -0.614  0.653  -0.133 C2  8HY 22 
8HY C1  C21 C 0 1 Y N N 15.006 6.939  0.657   -1.693  -0.216 -0.255 C1  8HY 23 
8HY N   N2  N 0 1 N N N 15.353 7.748  1.772   -2.994  0.284  -0.246 N   8HY 24 
8HY C   C22 C 0 1 N N N 14.691 8.847  2.249   -3.991  -0.442 0.298  C   8HY 25 
8HY O   O2  O 0 1 N N N 13.693 9.351  1.742   -3.743  -1.488 0.864  O   8HY 26 
8HY N2  N3  N 0 1 Y N N 15.184 9.280  3.440   -5.265  -0.008 0.213  N2  8HY 27 
8HY C23 C23 C 0 1 Y N N 14.493 9.834  5.580   -7.472  0.066  0.446  C23 8HY 28 
8HY C18 C24 C 0 1 Y N N 15.520 8.899  5.696   -7.015  1.263  -0.291 C18 8HY 29 
8HY C19 C25 C 0 1 Y N N 15.969 8.512  6.956   -7.978  2.212  -0.705 C19 8HY 30 
8HY H1  H1  H 0 1 N N N 15.032 2.925  -2.032  3.165   0.054  -0.078 H1  8HY 31 
8HY H2  H2  H 0 1 N N N 12.757 6.754  -1.865  -0.025  -3.144 -0.502 H2  8HY 32 
8HY H3  H3  H 0 1 N N N 13.379 8.187  0.032   -2.316  -2.257 -0.483 H3  8HY 33 
8HY H4  H4  H 0 1 N N N 12.761 1.697  -3.145  4.818   -2.127 0.624  H4  8HY 34 
8HY H5  H5  H 0 1 N N N 14.468 1.216  -3.428  4.863   -1.933 -1.145 H5  8HY 35 
8HY H6  H6  H 0 1 N N N 15.661 3.154  -4.751  7.238   -1.520 0.752  H6  8HY 36 
8HY H7  H7  H 0 1 N N N 14.512 4.410  -5.323  7.283   -1.326 -1.017 H7  8HY 37 
8HY H8  H8  H 0 1 N N N 18.188 3.114  -8.634  9.814   2.540  -1.780 H8  8HY 38 
8HY H9  H9  H 0 1 N N N 14.176 2.601  -9.985  9.723   2.063  2.457  H9  8HY 39 
8HY H10 H10 H 0 1 N N N 16.763 7.744  4.098   -4.994  1.854  -0.883 H10 8HY 40 
8HY H11 H11 H 0 1 N N N 15.733 8.752  9.073   -10.016 2.732  -0.740 H11 8HY 41 
8HY H12 H12 H 0 1 N N N 13.876 10.369 8.867   -10.773 0.748  0.480  H12 8HY 42 
8HY H13 H13 H 0 1 N N N 13.085 11.064 6.639   -9.218  -0.947 1.242  H13 8HY 43 
8HY H14 H14 H 0 1 N N N 13.554 10.883 3.720   -6.315  -1.604 1.258  H14 8HY 44 
8HY H15 H15 H 0 1 N N N 12.705 3.076  -5.057  5.544   0.435  -0.868 H15 8HY 45 
8HY H16 H16 H 0 1 N N N 13.578 1.594  -5.577  5.499   0.241  0.901  H16 8HY 46 
8HY H17 H17 H 0 1 N N N 13.359 2.903  -7.686  8.127   0.203  2.213  H17 8HY 47 
8HY H18 H18 H 0 1 N N N 16.592 2.723  -10.468 10.569  3.228  0.460  H18 8HY 48 
8HY H19 H19 H 0 1 N N N 17.379 3.383  -6.327  8.218   0.681  -2.024 H19 8HY 49 
8HY H20 H20 H 0 1 N N N 15.900 4.052  -0.873  1.509   0.838  -0.048 H20 8HY 50 
8HY H21 H21 H 0 1 N N N 16.617 5.548  0.943   -0.786  1.714  -0.030 H21 8HY 51 
8HY H22 H22 H 0 1 N N N 16.180 7.483  2.268   -3.182  1.155  -0.630 H22 8HY 52 
8HY H23 H23 H 0 1 N N N 16.773 7.797  7.047   -7.674  3.096  -1.245 H23 8HY 53 
# 
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 
8HY C14 C15 DOUB Y N 1  
8HY C14 C13 SING Y N 2  
8HY C15 C16 SING Y N 3  
8HY C13 C12 DOUB Y N 4  
8HY C16 C11 DOUB Y N 5  
8HY C12 C11 SING Y N 6  
8HY C11 C10 SING N N 7  
8HY C10 C9  SING N N 8  
8HY C9  C8  SING N N 9  
8HY C8  N1  SING N N 10 
8HY O1  C7  DOUB N N 11 
8HY N1  C7  SING N N 12 
8HY C7  C4  SING N N 13 
8HY C4  C5  DOUB Y N 14 
8HY C4  C3  SING Y N 15 
8HY C5  C6  SING Y N 16 
8HY C3  C2  DOUB Y N 17 
8HY C6  C1  DOUB Y N 18 
8HY C2  C1  SING Y N 19 
8HY C1  N   SING N N 20 
8HY O   C   DOUB N N 21 
8HY N   C   SING N N 22 
8HY C   N2  SING N N 23 
8HY N2  C24 SING Y N 24 
8HY N2  C17 SING Y N 25 
8HY C24 C23 DOUB Y N 26 
8HY C17 C18 DOUB Y N 27 
8HY C23 C18 SING Y N 28 
8HY C23 C22 SING Y N 29 
8HY C18 C19 SING Y N 30 
8HY C22 C21 DOUB Y N 31 
8HY C19 C20 DOUB Y N 32 
8HY C21 C20 SING Y N 33 
8HY N1  H1  SING N N 34 
8HY C5  H2  SING N N 35 
8HY C6  H3  SING N N 36 
8HY C8  H4  SING N N 37 
8HY C8  H5  SING N N 38 
8HY C10 H6  SING N N 39 
8HY C10 H7  SING N N 40 
8HY C13 H8  SING N N 41 
8HY C15 H9  SING N N 42 
8HY C17 H10 SING N N 43 
8HY C20 H11 SING N N 44 
8HY C21 H12 SING N N 45 
8HY C22 H13 SING N N 46 
8HY C24 H14 SING N N 47 
8HY C9  H15 SING N N 48 
8HY C9  H16 SING N N 49 
8HY C16 H17 SING N N 50 
8HY C14 H18 SING N N 51 
8HY C12 H19 SING N N 52 
8HY C3  H20 SING N N 53 
8HY C2  H21 SING N N 54 
8HY N   H22 SING N N 55 
8HY C19 H23 SING N N 56 
# 
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 
8HY SMILES           ACDLabs              12.01 "N(C(c1ccc(cc1)NC(n3cc2c(cccc2)c3)=O)=O)CCCc4ccccc4"                                                                                                                  
8HY InChI            InChI                1.03  "InChI=1S/C25H23N3O2/c29-24(26-16-6-9-19-7-2-1-3-8-19)20-12-14-23(15-13-20)27-25(30)28-17-21-10-4-5-11-22(21)18-28/h1-5,7-8,10-15,17-18H,6,9,16H2,(H,26,29)(H,27,30)" 
8HY InChIKey         InChI                1.03  YXCPDCLETYPTMF-UHFFFAOYSA-N                                                                                                                                           
8HY SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccc(cc1)C(=O)NCCCc2ccccc2)n3cc4ccccc4c3"                                                                                                                      
8HY SMILES           CACTVS               3.385 "O=C(Nc1ccc(cc1)C(=O)NCCCc2ccccc2)n3cc4ccccc4c3"                                                                                                                      
8HY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCCNC(=O)c2ccc(cc2)NC(=O)n3cc4ccccc4c3"                                                                                                                    
8HY SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCCNC(=O)c2ccc(cc2)NC(=O)n3cc4ccccc4c3"                                                                                                                    
# 
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 
8HY "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide" 
8HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(3-phenylpropylcarbamoyl)phenyl]isoindole-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 
8HY "Create component" 2017-02-09 RCSB 
8HY "Initial release"  2017-06-28 RCSB 
# 
