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 #