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 #