data_7Z4
# 
_chem_comp.id                                    7Z4 
_chem_comp.name                                  "5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H20 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-13 
_chem_comp.pdbx_modified_date                    2017-06-16 
_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                        480.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7Z4 
_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        5PAN 
_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 
7Z4 N3  N1  N 0 1 Y N N 7.938  39.871 22.339 -0.235  -0.599 0.475  N3  7Z4 1  
7Z4 C5  C1  C 0 1 N N N 8.456  38.499 25.669 -3.793  0.126  0.474  C5  7Z4 2  
7Z4 C6  C2  C 0 1 Y N N 7.549  40.573 24.435 -1.467  1.222  0.617  C6  7Z4 3  
7Z4 C7  C3  C 0 1 N N N 8.048  34.935 29.844 -8.848  -0.290 -1.345 C7  7Z4 4  
7Z4 C10 C4  C 0 1 Y N N 8.014  39.991 20.986 0.903   -1.416 0.428  C10 7Z4 5  
7Z4 N12 N2  N 0 1 N N N 8.948  37.239 25.524 -4.450  1.299  0.567  N12 7Z4 6  
7Z4 C13 C5  C 0 1 Y N N 9.769  34.339 28.406 -8.599  1.411  0.187  C13 7Z4 7  
7Z4 C15 C6  C 0 1 Y N N 8.422  36.227 27.660 -6.478  0.434  -0.429 C15 7Z4 8  
7Z4 C17 C7  C 0 1 Y N N 9.208  36.322 26.506 -5.834  1.332  0.437  C17 7Z4 9  
7Z4 C20 C8  C 0 1 Y N N 6.893  40.434 20.312 2.057   -0.966 -0.202 C20 7Z4 10 
7Z4 C24 C9  C 0 1 Y N N 10.583 34.428 27.250 -7.955  2.296  1.041  C24 7Z4 11 
7Z4 C26 C10 C 0 1 N N N 5.771  41.051 18.131 4.428   -1.287 -0.930 C26 7Z4 12 
7Z4 C28 C11 C 0 1 Y N N 1.085  41.021 19.625 8.496   1.042  0.169  C28 7Z4 13 
7Z4 C1  C12 C 0 1 Y N N 8.176  39.272 24.492 -2.325  0.102  0.499  C1  7Z4 14 
7Z4 C2  C13 C 0 1 Y N N 8.347  38.906 23.165 -1.514  -1.024 0.412  C2  7Z4 15 
7Z4 N4  N3  N 0 1 Y N N 7.416  40.956 23.193 -0.236  0.795  0.602  N4  7Z4 16 
7Z4 N8  N4  N 0 1 N N N 8.665  33.928 30.449 -10.067 0.199  -1.050 N8  7Z4 17 
7Z4 C9  C14 C 0 1 Y N N 8.745  35.240 28.571 -7.846  0.472  -0.553 C9  7Z4 18 
7Z4 C11 C15 C 0 1 N N N 3.451  41.194 19.015 6.452   -0.062 -0.346 C11 7Z4 19 
7Z4 N14 N5  N 0 1 N N N 2.303  40.528 19.096 7.229   0.582  0.547  N14 7Z4 20 
7Z4 N16 N6  N 0 1 N N N 4.482  40.475 18.465 5.273   -0.587 0.041  N16 7Z4 21 
7Z4 O18 O1  O 0 1 N N N 8.167  38.952 26.843 -4.416  -0.914 0.368  O18 7Z4 22 
7Z4 C19 C16 C 0 1 N N N 9.821  33.435 29.603 -10.003 1.174  -0.183 C19 7Z4 23 
7Z4 O21 O2  O 0 1 N N N 7.064  35.581 30.254 -8.609  -1.196 -2.118 O21 7Z4 24 
7Z4 O22 O3  O 0 1 N N N 3.616  42.345 19.437 6.815   -0.170 -1.502 O22 7Z4 25 
7Z4 O23 O4  O 0 1 N N N 8.873  37.779 22.719 -1.930  -2.306 0.287  O23 7Z4 26 
7Z4 C25 C17 C 0 1 Y N N 6.925  40.567 18.939 3.176   -1.774 -0.247 C25 7Z4 27 
7Z4 C27 C18 C 0 1 Y N N 10.268 35.401 26.337 -6.575  2.253  1.163  C27 7Z4 28 
7Z4 C29 C19 C 0 1 Y N N 9.194  39.638 20.300 0.881   -2.673 1.015  C29 7Z4 29 
7Z4 C30 C20 C 0 1 Y N N 9.186  39.799 18.938 2.004   -3.476 0.967  C30 7Z4 30 
7Z4 C31 C21 C 0 1 Y N N 8.068  40.230 18.182 3.149   -3.029 0.334  C31 7Z4 31 
7Z4 C32 C22 C 0 1 Y N N 1.035  41.630 20.865 8.706   1.524  -1.116 C32 7Z4 32 
7Z4 C33 C23 C 0 1 Y N N -0.032 40.873 18.788 9.544   1.023  1.080  C33 7Z4 33 
7Z4 C34 C24 C 0 1 Y N N -0.196 42.080 21.333 9.957   1.978  -1.486 C34 7Z4 34 
7Z4 C35 C25 C 0 1 Y N N -1.273 41.313 19.272 10.791  1.483  0.706  C35 7Z4 35 
7Z4 C36 C26 C 0 1 Y N N -1.309 41.924 20.531 11.000  1.953  -0.578 C36 7Z4 36 
7Z4 H1  H1  H 0 1 N N N 7.236  41.146 25.295 -1.779  2.252  0.705  H1  7Z4 37 
7Z4 H2  H2  H 0 1 N N N 9.143  36.948 24.587 -3.958  2.119  0.726  H2  7Z4 38 
7Z4 H3  H3  H 0 1 N N N 7.595  36.900 27.832 -5.901  -0.282 -0.994 H3  7Z4 39 
7Z4 H4  H4  H 0 1 N N N 5.993  40.676 20.858 2.078   0.013  -0.656 H4  7Z4 40 
7Z4 H5  H5  H 0 1 N N N 11.416 33.758 27.095 -8.527  3.014  1.609  H5  7Z4 41 
7Z4 H6  H6  H 0 1 N N N 5.979  40.824 17.075 4.161   -0.605 -1.737 H6  7Z4 42 
7Z4 H7  H7  H 0 1 N N N 5.699  42.141 18.264 4.973   -2.138 -1.339 H7  7Z4 43 
7Z4 H9  H9  H 0 1 N N N 2.299  39.590 18.751 6.911   0.726  1.452  H9  7Z4 44 
7Z4 H10 H10 H 0 1 N N N 4.337  39.502 18.285 4.984   -0.501 0.963  H10 7Z4 45 
7Z4 H11 H11 H 0 1 N N N 10.512 32.631 29.810 -10.850 1.722  0.203  H11 7Z4 46 
7Z4 H12 H12 H 0 1 N N N 10.863 35.468 25.438 -6.073  2.941  1.828  H12 7Z4 47 
7Z4 H13 H13 H 0 1 N N N 10.061 39.260 20.821 -0.013  -3.023 1.510  H13 7Z4 48 
7Z4 H14 H14 H 0 1 N N N 10.098 39.581 18.403 1.988   -4.455 1.423  H14 7Z4 49 
7Z4 H15 H15 H 0 1 N N N 8.089  40.296 17.104 4.026   -3.658 0.298  H15 7Z4 50 
7Z4 H16 H16 H 0 1 N N N 1.930  41.754 21.457 7.892   1.544  -1.826 H16 7Z4 51 
7Z4 H17 H17 H 0 1 N N N 0.061  40.435 17.805 9.383   0.649  2.081  H17 7Z4 52 
7Z4 H18 H18 H 0 1 N N N -0.279 42.543 22.305 10.121  2.353  -2.485 H18 7Z4 53 
7Z4 H19 H19 H 0 1 N N N -2.174 41.184 18.691 11.606  1.469  1.414  H19 7Z4 54 
7Z4 H20 H20 H 0 1 N N N -2.257 42.293 20.894 11.976  2.312  -0.868 H20 7Z4 55 
7Z4 H8  H8  H 0 1 N N N 9.100  37.222 23.454 -2.067  -2.759 1.130  H8  7Z4 56 
# 
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 
7Z4 C26 N16 SING N N 1  
7Z4 C26 C25 SING N N 2  
7Z4 C31 C30 DOUB Y N 3  
7Z4 C31 C25 SING Y N 4  
7Z4 N16 C11 SING N N 5  
7Z4 C33 C35 DOUB Y N 6  
7Z4 C33 C28 SING Y N 7  
7Z4 C30 C29 SING Y N 8  
7Z4 C25 C20 DOUB Y N 9  
7Z4 C11 N14 SING N N 10 
7Z4 C11 O22 DOUB N N 11 
7Z4 N14 C28 SING N N 12 
7Z4 C35 C36 SING Y N 13 
7Z4 C28 C32 DOUB Y N 14 
7Z4 C29 C10 DOUB Y N 15 
7Z4 C20 C10 SING Y N 16 
7Z4 C36 C34 DOUB Y N 17 
7Z4 C32 C34 SING Y N 18 
7Z4 C10 N3  SING N N 19 
7Z4 N3  C2  SING Y N 20 
7Z4 N3  N4  SING Y N 21 
7Z4 O23 C2  SING N N 22 
7Z4 C2  C1  DOUB Y N 23 
7Z4 N4  C6  DOUB Y N 24 
7Z4 C6  C1  SING Y N 25 
7Z4 C1  C5  SING N N 26 
7Z4 N12 C5  SING N N 27 
7Z4 N12 C17 SING N N 28 
7Z4 C5  O18 DOUB N N 29 
7Z4 C27 C17 SING Y N 30 
7Z4 C27 C24 DOUB Y N 31 
7Z4 C17 C15 DOUB Y N 32 
7Z4 C24 C13 SING Y N 33 
7Z4 C15 C9  SING Y N 34 
7Z4 C13 C9  DOUB Y N 35 
7Z4 C13 C19 SING N N 36 
7Z4 C9  C7  SING N N 37 
7Z4 C19 N8  DOUB N N 38 
7Z4 C7  O21 DOUB N N 39 
7Z4 C7  N8  SING N N 40 
7Z4 C6  H1  SING N N 41 
7Z4 N12 H2  SING N N 42 
7Z4 C15 H3  SING N N 43 
7Z4 C20 H4  SING N N 44 
7Z4 C24 H5  SING N N 45 
7Z4 C26 H6  SING N N 46 
7Z4 C26 H7  SING N N 47 
7Z4 N14 H9  SING N N 48 
7Z4 N16 H10 SING N N 49 
7Z4 C19 H11 SING N N 50 
7Z4 C27 H12 SING N N 51 
7Z4 C29 H13 SING N N 52 
7Z4 C30 H14 SING N N 53 
7Z4 C31 H15 SING N N 54 
7Z4 C32 H16 SING N N 55 
7Z4 C33 H17 SING N N 56 
7Z4 C34 H18 SING N N 57 
7Z4 C35 H19 SING N N 58 
7Z4 C36 H20 SING N N 59 
7Z4 O23 H8  SING N N 60 
# 
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 
7Z4 SMILES           ACDLabs              12.01 "n3(c(c(C(=O)Nc2cc1C(=O)N=Cc1cc2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5"                                                                                                                   
7Z4 InChI            InChI                1.03  "InChI=1S/C26H20N6O4/c33-23-21-12-19(10-9-17(21)14-27-23)30-24(34)22-15-29-32(25(22)35)20-8-4-5-16(11-20)13-28-26(36)31-18-6-2-1-3-7-18/h1-12,14-15,35H,13H2,(H,30,34)(H2,28,31,36)" 
7Z4 InChIKey         InChI                1.03  UBLPJURRUDREKS-UHFFFAOYSA-N                                                                                                                                                          
7Z4 SMILES_CANONICAL CACTVS               3.385 "Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4"                                                                                                                       
7Z4 SMILES           CACTVS               3.385 "Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4"                                                                                                                       
7Z4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)N=C5)O"                                                                                                                 
7Z4 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)N=C5)O"                                                                                                                 
# 
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 
7Z4 "SYSTEMATIC NAME" ACDLabs              12.01 "5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide"  
7Z4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-oxidanyl-N-(3-oxidanylideneisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-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 
7Z4 "Create component"   2016-12-13 RCSB 
7Z4 "Other modification" 2017-01-19 RCSB 
7Z4 "Other modification" 2017-06-08 RCSB 
7Z4 "Initial release"    2017-06-21 RCSB 
# 
