data_G8H # _chem_comp.id G8H _chem_comp.name "2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-06 _chem_comp.pdbx_modified_date 2018-10-19 _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 262.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G8H _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 6HK6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G8H C4 C1 C 0 1 Y N N -69.648 21.332 84.178 5.529 1.505 0.484 C4 G8H 1 G8H C14 C2 C 0 1 Y N N -76.545 28.180 87.712 -4.841 0.318 1.087 C14 G8H 2 G8H C5 C3 C 0 1 Y N N -69.680 22.604 83.677 4.214 1.698 0.858 C5 G8H 3 G8H C6 C4 C 0 1 N N N -74.369 23.279 84.016 1.260 -0.839 -0.235 C6 G8H 4 G8H C11 C5 C 0 1 Y N N -76.256 27.236 86.694 -3.607 -0.198 0.657 C11 G8H 5 G8H C7 C6 C 0 1 N N N -75.402 24.309 83.613 0.148 -1.742 -0.702 C7 G8H 6 G8H C8 C7 C 0 1 Y N N -75.703 25.312 84.702 -1.175 -1.190 -0.237 C8 G8H 7 G8H C9 C8 C 0 1 Y N N -75.114 26.595 84.667 -1.686 -1.582 0.998 C9 G8H 8 G8H C10 C9 C 0 1 Y N N -75.380 27.528 85.628 -2.878 -1.102 1.448 C10 G8H 9 G8H C12 C10 C 0 1 Y N N -76.858 25.953 86.750 -3.087 0.200 -0.600 C12 G8H 10 G8H C13 C11 C 0 1 Y N N -76.567 25.013 85.730 -1.853 -0.317 -1.031 C13 G8H 11 G8H N1 N1 N 0 1 Y N N -70.808 23.323 83.524 3.279 0.832 0.515 N1 G8H 12 G8H N2 N2 N 0 1 N N N -73.084 23.544 83.661 2.540 -1.136 -0.535 N2 G8H 13 G8H C3 C12 C 0 1 Y N N -70.840 20.747 84.542 5.865 0.384 -0.263 C3 G8H 14 G8H C1 C13 C 0 1 Y N N -71.960 22.729 83.859 3.560 -0.248 -0.196 C1 G8H 15 G8H C2 C14 C 0 1 Y N N -72.019 21.434 84.381 4.863 -0.509 -0.602 C2 G8H 16 G8H O1 O1 O 0 1 N N N -74.698 22.246 84.573 1.004 0.154 0.412 O1 G8H 17 G8H C15 C15 C 0 1 Y N N -77.380 27.863 88.730 -5.519 1.191 0.293 C15 G8H 18 G8H C16 C16 C 0 1 Y N N -77.983 26.595 88.785 -5.006 1.587 -0.941 C16 G8H 19 G8H C17 C17 C 0 1 Y N N -77.734 25.664 87.822 -3.816 1.104 -1.392 C17 G8H 20 G8H H1 H1 H 0 1 N N N -68.714 20.801 84.285 6.287 2.220 0.765 H1 G8H 21 G8H H2 H2 H 0 1 N N N -76.095 29.161 87.675 -5.251 0.020 2.041 H2 G8H 22 G8H H3 H3 H 0 1 N N N -68.745 23.059 83.387 3.947 2.569 1.439 H3 G8H 23 G8H H4 H4 H 0 1 N N N -75.029 24.852 82.732 0.157 -1.796 -1.791 H4 G8H 24 G8H H5 H5 H 0 1 N N N -76.334 23.786 83.353 0.291 -2.740 -0.287 H5 G8H 25 G8H H6 H6 H 0 1 N N N -74.438 26.844 83.862 -1.129 -2.277 1.608 H6 G8H 26 G8H H7 H7 H 0 1 N N N -74.914 28.501 85.571 -3.262 -1.414 2.408 H7 G8H 27 G8H H8 H8 H 0 1 N N N -77.034 24.040 85.760 -1.445 -0.021 -1.986 H8 G8H 28 G8H H9 H9 H 0 1 N N N -72.922 24.420 83.207 2.752 -1.967 -0.988 H9 G8H 29 G8H H10 H10 H 0 1 N N N -70.848 19.749 84.954 6.886 0.212 -0.572 H10 G8H 30 G8H H11 H11 H 0 1 N N N -72.964 20.986 84.650 5.090 -1.391 -1.182 H11 G8H 31 G8H H12 H12 H 0 1 N N N -77.583 28.589 89.504 -6.469 1.583 0.624 H12 G8H 32 G8H H13 H13 H 0 1 N N N -78.651 26.356 89.599 -5.564 2.281 -1.551 H13 G8H 33 G8H H14 H14 H 0 1 N N N -78.210 24.696 87.878 -3.433 1.416 -2.352 H14 G8H 34 # 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 G8H N1 C5 DOUB Y N 1 G8H N1 C1 SING Y N 2 G8H C7 C6 SING N N 3 G8H C7 C8 SING N N 4 G8H N2 C1 SING N N 5 G8H N2 C6 SING N N 6 G8H C5 C4 SING Y N 7 G8H C1 C2 DOUB Y N 8 G8H C6 O1 DOUB N N 9 G8H C4 C3 DOUB Y N 10 G8H C2 C3 SING Y N 11 G8H C9 C8 DOUB Y N 12 G8H C9 C10 SING Y N 13 G8H C8 C13 SING Y N 14 G8H C10 C11 DOUB Y N 15 G8H C13 C12 DOUB Y N 16 G8H C11 C12 SING Y N 17 G8H C11 C14 SING Y N 18 G8H C12 C17 SING Y N 19 G8H C14 C15 DOUB Y N 20 G8H C17 C16 DOUB Y N 21 G8H C15 C16 SING Y N 22 G8H C4 H1 SING N N 23 G8H C14 H2 SING N N 24 G8H C5 H3 SING N N 25 G8H C7 H4 SING N N 26 G8H C7 H5 SING N N 27 G8H C9 H6 SING N N 28 G8H C10 H7 SING N N 29 G8H C13 H8 SING N N 30 G8H N2 H9 SING N N 31 G8H C3 H10 SING N N 32 G8H C2 H11 SING N N 33 G8H C15 H12 SING N N 34 G8H C16 H13 SING N N 35 G8H C17 H14 SING N N 36 # 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 G8H InChI InChI 1.03 "InChI=1S/C17H14N2O/c20-17(19-16-7-3-4-10-18-16)12-13-8-9-14-5-1-2-6-15(14)11-13/h1-11H,12H2,(H,18,19,20)" G8H InChIKey InChI 1.03 KXZCFXKLOSDNKK-UHFFFAOYSA-N G8H SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1ccc2ccccc2c1)Nc3ccccn3" G8H SMILES CACTVS 3.385 "O=C(Cc1ccc2ccccc2c1)Nc3ccccn3" G8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)CC(=O)Nc3ccccn3" G8H SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)CC(=O)Nc3ccccn3" # 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 G8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G8H "Create component" 2018-09-06 EBI G8H "Initial release" 2018-10-24 RCSB #