data_7T7 # _chem_comp.id 7T7 _chem_comp.name "N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-05 _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 365.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7T7 _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 5U2M _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 7T7 N1 N1 N 0 1 N N N 14.086 3.106 -2.544 -4.414 -0.418 0.245 N1 7T7 1 7T7 C4 C1 C 0 1 Y N N 14.083 5.233 -1.383 -2.174 -1.386 0.070 C4 7T7 2 7T7 C5 C2 C 0 1 Y N N 15.226 4.944 -0.632 -1.585 -0.118 0.060 C5 7T7 3 7T7 C6 C3 C 0 1 Y N N 15.638 5.786 0.390 -0.217 0.002 -0.034 C6 7T7 4 7T7 C7 C4 C 0 1 N N N 13.531 4.315 -2.437 -3.641 -1.519 0.164 C7 7T7 5 7T7 C8 C5 C 0 1 N N N 13.627 2.112 -3.504 -5.870 -0.550 0.344 C8 7T7 6 7T7 C10 C6 C 0 1 N N N 15.998 2.209 -4.486 -8.046 0.743 0.510 C10 7T7 7 7T7 C13 C7 C 0 1 N N N 15.920 8.616 4.258 4.807 -0.620 -0.601 C13 7T7 8 7T7 C15 C8 C 0 1 Y N N 15.891 8.353 6.865 7.391 -0.420 -1.073 C15 7T7 9 7T7 C17 C9 C 0 1 Y N N 14.381 9.804 8.052 8.508 1.380 0.040 C17 7T7 10 7T7 C20 C10 C 0 1 N N N 14.125 10.263 4.245 4.741 1.239 0.843 C20 7T7 11 7T7 C16 C11 C 0 1 Y N N 15.384 8.840 8.060 8.547 0.289 -0.808 C16 7T7 12 7T7 C3 C12 C 0 1 Y N N 13.407 6.422 -1.128 -1.372 -2.527 -0.015 C3 7T7 13 7T7 C18 C13 C 0 1 Y N N 13.901 10.301 6.850 7.314 1.760 0.621 C18 7T7 14 7T7 C2 C14 C 0 1 Y N N 13.810 7.265 -0.104 -0.004 -2.399 -0.108 C2 7T7 15 7T7 C19 C15 C 0 1 Y N N 14.435 9.840 5.648 6.155 1.050 0.356 C19 7T7 16 7T7 C14 C16 C 0 1 Y N N 15.431 8.865 5.655 6.194 -0.040 -0.491 C14 7T7 17 7T7 C1 C17 C 0 1 Y N N 14.928 6.954 0.668 0.579 -1.135 -0.118 C1 7T7 18 7T7 C C18 C 0 1 N N N 14.559 8.869 2.228 2.593 0.004 0.414 C 7T7 19 7T7 C11 C19 C 0 1 N N N 16.568 3.030 -5.619 -8.551 1.873 -0.407 C11 7T7 20 7T7 C12 C20 C 0 1 N N N 14.287 3.321 -5.797 -6.301 1.617 -0.903 C12 7T7 21 7T7 C9 C21 C 0 1 N N S 14.481 2.197 -4.760 -6.504 0.840 0.423 C9 7T7 22 7T7 N2 N2 N 0 1 N N N 14.933 9.337 3.449 3.916 0.190 0.236 N2 7T7 23 7T7 N N3 N 0 1 N N N 15.271 7.780 1.775 1.964 -1.010 -0.212 N 7T7 24 7T7 O1 O1 O 0 1 N N N 12.597 4.664 -3.155 -4.153 -2.622 0.167 O1 7T7 25 7T7 O O2 O 0 1 N N N 13.559 9.315 1.676 1.967 0.752 1.140 O 7T7 26 7T7 O2 O3 O 0 1 N N N 15.546 3.965 -5.935 -7.396 2.565 -0.910 O2 7T7 27 7T7 H1 H1 H 0 1 N N N 14.848 2.873 -1.940 -4.006 0.463 0.242 H1 7T7 28 7T7 H2 H2 H 0 1 N N N 15.796 4.053 -0.851 -2.203 0.765 0.124 H2 7T7 29 7T7 H3 H3 H 0 1 N N N 16.512 5.536 0.973 0.238 0.982 -0.042 H3 7T7 30 7T7 H4 H4 H 0 1 N N N 12.575 2.307 -3.761 -6.248 -1.072 -0.534 H4 7T7 31 7T7 H5 H5 H 0 1 N N N 13.717 1.107 -3.065 -6.123 -1.116 1.241 H5 7T7 32 7T7 H6 H6 H 0 1 N N N 16.406 1.187 -4.500 -8.382 0.904 1.534 H6 7T7 33 7T7 H7 H7 H 0 1 N N N 16.216 2.678 -3.515 -8.389 -0.226 0.145 H7 7T7 34 7T7 H8 H8 H 0 1 N N N 15.921 7.542 4.022 4.473 -0.584 -1.638 H8 7T7 35 7T7 H9 H9 H 0 1 N N N 16.931 9.024 4.111 4.809 -1.652 -0.250 H9 7T7 36 7T7 H10 H10 H 0 1 N N N 16.642 7.577 6.873 7.421 -1.272 -1.736 H10 7T7 37 7T7 H11 H11 H 0 1 N N N 13.975 10.166 8.985 9.411 1.935 0.247 H11 7T7 38 7T7 H12 H12 H 0 1 N N N 14.426 11.306 4.069 4.710 1.152 1.929 H12 7T7 39 7T7 H13 H13 H 0 1 N N N 13.054 10.148 4.023 4.374 2.220 0.541 H13 7T7 40 7T7 H14 H14 H 0 1 N N N 15.769 8.470 8.999 9.480 -0.009 -1.263 H14 7T7 41 7T7 H15 H15 H 0 1 N N N 12.556 6.692 -1.736 -1.824 -3.507 -0.007 H15 7T7 42 7T7 H16 H16 H 0 1 N N N 13.116 11.043 6.845 7.284 2.613 1.283 H16 7T7 43 7T7 H17 H17 H 0 1 N N N 13.254 8.169 0.097 0.617 -3.280 -0.173 H17 7T7 44 7T7 H18 H18 H 0 1 N N N 16.792 2.392 -6.486 -9.121 1.452 -1.236 H18 7T7 45 7T7 H19 H19 H 0 1 N N N 17.484 3.549 -5.300 -9.178 2.560 0.162 H19 7T7 46 7T7 H20 H20 H 0 1 N N N 13.531 4.037 -5.444 -5.342 2.134 -0.902 H20 7T7 47 7T7 H21 H21 H 0 1 N N N 13.969 2.898 -6.761 -6.372 0.943 -1.757 H21 7T7 48 7T7 H22 H22 H 0 1 N N N 14.293 1.262 -5.307 -6.104 1.402 1.267 H22 7T7 49 7T7 H23 H23 H 0 1 N N N 16.108 7.548 2.271 2.476 -1.652 -0.729 H23 7T7 50 # 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 7T7 O2 C12 SING N N 1 7T7 O2 C11 SING N N 2 7T7 C12 C9 SING N N 3 7T7 C11 C10 SING N N 4 7T7 C9 C10 SING N N 5 7T7 C9 C8 SING N N 6 7T7 C8 N1 SING N N 7 7T7 O1 C7 DOUB N N 8 7T7 N1 C7 SING N N 9 7T7 C7 C4 SING N N 10 7T7 C4 C3 DOUB Y N 11 7T7 C4 C5 SING Y N 12 7T7 C3 C2 SING Y N 13 7T7 C5 C6 DOUB Y N 14 7T7 C2 C1 DOUB Y N 15 7T7 C6 C1 SING Y N 16 7T7 C1 N SING N N 17 7T7 O C DOUB N N 18 7T7 N C SING N N 19 7T7 C N2 SING N N 20 7T7 N2 C20 SING N N 21 7T7 N2 C13 SING N N 22 7T7 C20 C19 SING N N 23 7T7 C13 C14 SING N N 24 7T7 C19 C14 DOUB Y N 25 7T7 C19 C18 SING Y N 26 7T7 C14 C15 SING Y N 27 7T7 C18 C17 DOUB Y N 28 7T7 C15 C16 DOUB Y N 29 7T7 C17 C16 SING Y N 30 7T7 N1 H1 SING N N 31 7T7 C5 H2 SING N N 32 7T7 C6 H3 SING N N 33 7T7 C8 H4 SING N N 34 7T7 C8 H5 SING N N 35 7T7 C10 H6 SING N N 36 7T7 C10 H7 SING N N 37 7T7 C13 H8 SING N N 38 7T7 C13 H9 SING N N 39 7T7 C15 H10 SING N N 40 7T7 C17 H11 SING N N 41 7T7 C20 H12 SING N N 42 7T7 C20 H13 SING N N 43 7T7 C16 H14 SING N N 44 7T7 C3 H15 SING N N 45 7T7 C18 H16 SING N N 46 7T7 C2 H17 SING N N 47 7T7 C11 H18 SING N N 48 7T7 C11 H19 SING N N 49 7T7 C12 H20 SING N N 50 7T7 C12 H21 SING N N 51 7T7 C9 H22 SING N N 52 7T7 N H23 SING N N 53 # 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 7T7 SMILES ACDLabs 12.01 "N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4" 7T7 InChI InChI 1.03 "InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1" 7T7 InChIKey InChI 1.03 BLZJCPAXCWJANZ-HNNXBMFYSA-N 7T7 SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3" 7T7 SMILES CACTVS 3.385 "O=C(Nc1ccc(cc1)C(=O)NC[CH]2CCOC2)N3Cc4ccccc4C3" 7T7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NC[C@@H]4CCOC4" 7T7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NCC4CCOC4" # 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 7T7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide" 7T7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[[(3~{S})-oxolan-3-yl]methylcarbamoyl]phenyl]-1,3-dihydroisoindole-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 7T7 "Create component" 2016-12-05 RCSB 7T7 "Initial release" 2017-06-28 RCSB #