data_E82 # _chem_comp.id E82 _chem_comp.name "3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _chem_comp.pdbx_modified_date 2018-06-01 _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 356.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E82 _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 6FUT _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 E82 C3 C1 C 0 1 N N S 2.394 10.084 -24.352 3.612 -0.739 0.774 C3 E82 1 E82 C42 C2 C 0 1 Y N N 1.844 17.702 -19.714 -4.874 1.626 1.701 C42 E82 2 E82 C44 C3 C 0 1 Y N N 1.273 17.152 -20.841 -3.707 1.012 1.294 C44 E82 3 E82 C46 C4 C 0 1 N N N 5.160 15.828 -19.791 -7.457 -0.136 -0.419 C46 E82 4 E82 C11 C5 C 0 1 N N N 5.301 9.196 -24.462 6.498 -0.498 -0.007 C11 E82 5 E82 C14 C6 C 0 1 Y N N 4.491 9.118 -23.208 5.479 0.565 -0.327 C14 E82 6 E82 C15 C7 C 0 1 Y N N 3.132 9.513 -23.223 4.154 0.453 0.028 C15 E82 7 E82 C16 C8 C 0 1 Y N N 2.419 9.359 -22.019 3.265 1.467 -0.303 C16 E82 8 E82 C18 C9 C 0 1 Y N N 2.982 8.821 -20.854 3.700 2.587 -0.982 C18 E82 9 E82 C20 C10 C 0 1 Y N N 4.302 8.478 -20.856 5.032 2.701 -1.335 C20 E82 10 E82 C22 C11 C 0 1 Y N N 5.029 8.601 -22.005 5.916 1.694 -1.008 C22 E82 11 E82 C24 C12 C 0 1 N N N 1.113 12.184 -24.615 1.192 -0.516 0.601 C24 E82 12 E82 C26 C13 C 0 1 Y N N 0.881 13.644 -24.273 -0.109 -0.907 0.017 C26 E82 13 E82 C27 C14 C 0 1 Y N N 1.525 14.181 -23.131 -1.280 -0.278 0.436 C27 E82 14 E82 C29 C15 C 0 1 Y N N 1.262 15.517 -22.817 -2.500 -0.651 -0.118 C29 E82 15 E82 C30 C16 C 0 1 Y N N 0.334 16.286 -23.494 -2.545 -1.651 -1.089 C30 E82 16 E82 O25 O1 O 0 1 N N N 0.168 11.675 -25.301 1.241 0.354 1.448 O25 E82 17 E82 N1 N1 N 0 1 N N N 2.147 11.570 -24.138 2.323 -1.126 0.195 N1 E82 18 E82 C8 C17 C 0 1 N N N 4.699 10.063 -25.561 5.976 -1.429 1.086 C8 E82 19 E82 C5 C18 C 0 1 N N N 3.196 9.889 -25.662 4.580 -1.917 0.680 C5 E82 20 E82 C34 C19 C 0 1 Y N N -0.079 14.413 -24.931 -0.167 -1.903 -0.960 C34 E82 21 E82 C32 C20 C 0 1 Y N N -0.312 15.768 -24.630 -1.382 -2.271 -1.502 C32 E82 22 E82 C36 C21 C 0 1 Y N N 1.946 16.174 -21.638 -3.751 0.013 0.323 C36 E82 23 E82 C40 C22 C 0 1 Y N N 3.140 17.313 -19.348 -6.085 1.252 1.148 C40 E82 24 E82 C39 C23 C 0 1 Y N N 3.799 16.335 -20.144 -6.134 0.266 0.179 C39 E82 25 E82 C37 C24 C 0 1 Y N N 3.228 15.829 -21.289 -4.974 -0.359 -0.231 C37 E82 26 E82 N49 N2 N 0 1 N N N 6.240 16.691 -20.321 -7.733 0.693 -1.600 N49 E82 27 E82 H1 H1 H 0 1 N N N 1.425 9.574 -24.456 3.471 -0.473 1.821 H1 E82 28 E82 H2 H2 H 0 1 N N N 1.301 18.423 -19.121 -4.842 2.397 2.457 H2 E82 29 E82 H3 H3 H 0 1 N N N 0.283 17.471 -21.132 -2.762 1.305 1.727 H3 E82 30 E82 H4 H4 H 0 1 N N N 5.279 14.817 -20.208 -7.419 -1.185 -0.713 H4 E82 31 E82 H5 H5 H 0 1 N N N 5.248 15.785 -18.695 -8.248 0.006 0.318 H5 E82 32 E82 H6 H6 H 0 1 N N N 5.419 8.176 -24.857 6.705 -1.079 -0.905 H6 E82 33 E82 H7 H7 H 0 1 N N N 6.289 9.606 -24.206 7.417 -0.023 0.335 H7 E82 34 E82 H8 H8 H 0 1 N N N 1.386 9.671 -21.992 2.225 1.379 -0.027 H8 E82 35 E82 H9 H9 H 0 1 N N N 2.380 8.680 -19.968 3.003 3.371 -1.237 H9 E82 36 E82 H10 H10 H 0 1 N N N 4.769 8.111 -19.954 5.378 3.576 -1.865 H10 E82 37 E82 H11 H11 H 0 1 N N N 6.063 8.289 -21.996 6.956 1.784 -1.285 H11 E82 38 E82 H12 H12 H 0 1 N N N 2.192 13.582 -22.528 -1.240 0.495 1.189 H12 E82 39 E82 H13 H13 H 0 1 N N N 0.105 17.284 -23.150 -3.492 -1.941 -1.520 H13 E82 40 E82 H14 H14 H 0 1 N N N 2.812 12.094 -23.606 2.284 -1.820 -0.481 H14 E82 41 E82 H15 H15 H 0 1 N N N 5.154 9.784 -26.523 6.647 -2.282 1.192 H15 E82 42 E82 H16 H16 H 0 1 N N N 4.921 11.118 -25.343 5.916 -0.889 2.031 H16 E82 43 E82 H17 H17 H 0 1 N N N 2.823 10.619 -26.396 4.259 -2.711 1.354 H17 E82 44 E82 H18 H18 H 0 1 N N N 3.000 8.870 -26.026 4.606 -2.291 -0.344 H18 E82 45 E82 H19 H19 H 0 1 N N N -0.670 13.948 -25.706 0.739 -2.391 -1.287 H19 E82 46 E82 H20 H20 H 0 1 N N N -0.957 16.381 -25.243 -1.422 -3.042 -2.257 H20 E82 47 E82 H21 H21 H 0 1 N N N 3.625 17.744 -18.485 -6.997 1.732 1.472 H21 E82 48 E82 H22 H22 H 0 1 N N N 3.792 15.156 -21.917 -5.013 -1.133 -0.984 H22 E82 49 E82 H23 H23 H 0 1 N N N 7.128 16.312 -20.060 -6.982 0.628 -2.271 H23 E82 50 E82 H24 H24 H 0 1 N N N 6.175 16.732 -21.318 -8.616 0.442 -2.019 H24 E82 51 # 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 E82 C5 C8 SING N N 1 E82 C5 C3 SING N N 2 E82 C8 C11 SING N N 3 E82 O25 C24 DOUB N N 4 E82 C34 C32 DOUB Y N 5 E82 C34 C26 SING Y N 6 E82 C32 C30 SING Y N 7 E82 C24 C26 SING N N 8 E82 C24 N1 SING N N 9 E82 C11 C14 SING N N 10 E82 C3 N1 SING N N 11 E82 C3 C15 SING N N 12 E82 C26 C27 DOUB Y N 13 E82 C30 C29 DOUB Y N 14 E82 C15 C14 DOUB Y N 15 E82 C15 C16 SING Y N 16 E82 C14 C22 SING Y N 17 E82 C27 C29 SING Y N 18 E82 C29 C36 SING N N 19 E82 C16 C18 DOUB Y N 20 E82 C22 C20 DOUB Y N 21 E82 C36 C37 DOUB Y N 22 E82 C36 C44 SING Y N 23 E82 C37 C39 SING Y N 24 E82 C20 C18 SING Y N 25 E82 C44 C42 DOUB Y N 26 E82 N49 C46 SING N N 27 E82 C39 C46 SING N N 28 E82 C39 C40 DOUB Y N 29 E82 C42 C40 SING Y N 30 E82 C3 H1 SING N N 31 E82 C42 H2 SING N N 32 E82 C44 H3 SING N N 33 E82 C46 H4 SING N N 34 E82 C46 H5 SING N N 35 E82 C11 H6 SING N N 36 E82 C11 H7 SING N N 37 E82 C16 H8 SING N N 38 E82 C18 H9 SING N N 39 E82 C20 H10 SING N N 40 E82 C22 H11 SING N N 41 E82 C27 H12 SING N N 42 E82 C30 H13 SING N N 43 E82 N1 H14 SING N N 44 E82 C8 H15 SING N N 45 E82 C8 H16 SING N N 46 E82 C5 H17 SING N N 47 E82 C5 H18 SING N N 48 E82 C34 H19 SING N N 49 E82 C32 H20 SING N N 50 E82 C40 H21 SING N N 51 E82 C37 H22 SING N N 52 E82 N49 H23 SING N N 53 E82 N49 H24 SING N N 54 # 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 E82 InChI InChI 1.03 "InChI=1S/C24H24N2O/c25-16-17-6-3-9-19(14-17)20-10-4-11-21(15-20)24(27)26-23-13-5-8-18-7-1-2-12-22(18)23/h1-4,6-7,9-12,14-15,23H,5,8,13,16,25H2,(H,26,27)/t23-/m0/s1" E82 InChIKey InChI 1.03 ONRUCWPTBOHFGA-QHCPKHFHSA-N E82 SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)c2cccc(c2)C(=O)N[C@H]3CCCc4ccccc34" E82 SMILES CACTVS 3.385 "NCc1cccc(c1)c2cccc(c2)C(=O)N[CH]3CCCc4ccccc34" E82 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCC[C@@H]2NC(=O)c3cccc(c3)c4cccc(c4)CN" E82 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCCC2NC(=O)c3cccc(c3)c4cccc(c4)CN" # 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 E82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E82 "Create component" 2018-02-27 RCSB E82 "Initial release" 2018-06-06 RCSB #