data_8MQ # _chem_comp.id 8MQ _chem_comp.name "2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-12 _chem_comp.pdbx_modified_date 2018-02-23 _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 270.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5N4R _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 8MQ C4 C1 C 0 1 Y N N 138.888 -1.955 -0.536 -1.748 1.691 -0.719 C4 8MQ 1 8MQ C5 C2 C 0 1 Y N N 140.444 -1.707 1.054 -3.681 0.572 -0.515 C5 8MQ 2 8MQ C6 C3 C 0 1 Y N N 141.063 -1.444 -0.185 -2.697 -0.217 0.099 C6 8MQ 3 8MQ C7 C4 C 0 1 Y N N 142.411 -1.091 -0.191 -3.038 -1.436 0.678 C7 8MQ 4 8MQ C8 C5 C 0 1 Y N N 143.107 -1.006 1.007 -4.348 -1.864 0.645 C8 8MQ 5 8MQ C9 C6 C 0 1 Y N N 142.479 -1.271 2.216 -5.323 -1.086 0.038 C9 8MQ 6 8MQ C10 C7 C 0 1 Y N N 141.139 -1.622 2.255 -4.998 0.124 -0.538 C10 8MQ 7 8MQ O O1 O 0 1 N N N 139.063 -1.353 -3.344 -0.015 -0.923 0.994 O 8MQ 8 8MQ C2 C8 C 0 1 N N N 140.067 -1.398 -2.648 -0.151 0.133 0.412 C2 8MQ 9 8MQ C1 C9 C 0 1 N N N 141.455 -1.224 -3.305 1.042 1.023 0.178 C1 8MQ 10 8MQ C3 C10 C 0 1 Y N N 140.036 -1.604 -1.203 -1.432 0.530 -0.046 C3 8MQ 11 8MQ N N1 N 0 1 Y N N 139.125 -2.018 0.809 -3.067 1.714 -0.989 N 8MQ 12 8MQ H1 H1 H 0 1 N N N 137.936 -2.153 -1.006 -1.045 2.467 -0.985 H1 8MQ 13 8MQ H2 H2 H 0 1 N N N 142.913 -0.884 -1.125 -2.281 -2.043 1.150 H2 8MQ 14 8MQ H3 H3 H 0 1 N N N 144.151 -0.730 0.998 -4.617 -2.809 1.093 H3 8MQ 15 8MQ H4 H4 H 0 1 N N N 143.041 -1.203 3.136 -6.346 -1.430 0.017 H4 8MQ 16 8MQ H5 H5 H 0 1 N N N 140.647 -1.824 3.195 -5.765 0.722 -1.007 H5 8MQ 17 8MQ H6 H6 H 0 1 N N N 141.336 -1.082 -4.359 0.942 1.517 -0.789 H6 8MQ 18 8MQ H9 H9 H 0 1 N N N 138.447 -2.253 1.506 -3.523 2.433 -1.453 H9 8MQ 19 8MQ C11 C11 C 0 1 N N N ? ? ? 1.118 2.078 1.284 C11 8MQ 20 8MQ N1 N2 N 0 1 N N N ? ? ? 2.267 0.213 0.189 N1 8MQ 21 8MQ C14 C14 C 0 1 N N N ? ? ? 2.216 -0.787 -0.786 C14 8MQ 22 8MQ C12 C12 C 0 1 N N N ? ? ? 3.384 -1.786 -0.644 C12 8MQ 23 8MQ C15 C15 C 0 1 N N N ? ? ? 4.637 -1.160 -1.201 C15 8MQ 24 8MQ C16 C16 C 0 1 N N N ? ? ? 5.470 -0.441 -0.121 C16 8MQ 25 8MQ C17 C17 C 0 1 N N N ? ? ? 4.585 0.355 0.854 C17 8MQ 26 8MQ C18 C18 C 0 1 N N N ? ? ? 3.469 1.069 0.134 C18 8MQ 27 8MQ H7 H7 H 0 1 N N N ? ? ? 1.378 1.597 2.227 H7 8MQ 28 8MQ H8 H8 H 0 1 N N N ? ? ? 1.878 2.816 1.030 H8 8MQ 29 8MQ H10 H10 H 0 1 N N N ? ? ? 0.150 2.571 1.383 H10 8MQ 30 8MQ H11 H11 H 0 1 N N N ? ? ? 1.273 -1.327 -0.692 H11 8MQ 31 8MQ H12 H12 H 0 1 N N N ? ? ? 2.262 -0.324 -1.772 H12 8MQ 32 8MQ H13 H13 H 0 1 N N N ? ? ? 3.533 -2.026 0.408 H13 8MQ 33 8MQ H14 H14 H 0 1 N N N ? ? ? 3.155 -2.697 -1.198 H14 8MQ 34 8MQ H15 H15 H 0 1 N N N ? ? ? 5.249 -1.939 -1.656 H15 8MQ 35 8MQ H16 H16 H 0 1 N N N ? ? ? 4.359 -0.439 -1.969 H16 8MQ 36 8MQ H17 H17 H 0 1 N N N ? ? ? 6.038 -1.182 0.441 H17 8MQ 37 8MQ H18 H18 H 0 1 N N N ? ? ? 6.166 0.243 -0.607 H18 8MQ 38 8MQ H19 H19 H 0 1 N N N ? ? ? 4.156 -0.331 1.585 H19 8MQ 39 8MQ H20 H20 H 0 1 N N N ? ? ? 5.200 1.089 1.375 H20 8MQ 40 8MQ H21 H21 H 0 1 N N N ? ? ? 3.751 1.241 -0.904 H21 8MQ 41 8MQ H22 H22 H 0 1 N N N ? ? ? 3.265 2.021 0.624 H22 8MQ 42 # 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 8MQ O C2 DOUB N N 1 8MQ C1 C2 SING N N 2 8MQ C2 C3 SING N N 3 8MQ C3 C4 DOUB Y N 4 8MQ C3 C6 SING Y N 5 8MQ C4 N SING Y N 6 8MQ C7 C6 DOUB Y N 7 8MQ C7 C8 SING Y N 8 8MQ C6 C5 SING Y N 9 8MQ N C5 SING Y N 10 8MQ C8 C9 DOUB Y N 11 8MQ C5 C10 DOUB Y N 12 8MQ C9 C10 SING Y N 13 8MQ C4 H1 SING N N 14 8MQ C7 H2 SING N N 15 8MQ C8 H3 SING N N 16 8MQ C9 H4 SING N N 17 8MQ C10 H5 SING N N 18 8MQ C1 H6 SING N N 19 8MQ N H9 SING N N 20 8MQ C1 C11 SING N N 21 8MQ C1 N1 SING N N 22 8MQ N1 C14 SING N N 23 8MQ C14 C12 SING N N 24 8MQ C12 C15 SING N N 25 8MQ C15 C16 SING N N 26 8MQ C16 C17 SING N N 27 8MQ C17 C18 SING N N 28 8MQ C18 N1 SING N N 29 8MQ C11 H7 SING N N 30 8MQ C11 H8 SING N N 31 8MQ C11 H10 SING N N 32 8MQ C14 H11 SING N N 33 8MQ C14 H12 SING N N 34 8MQ C12 H13 SING N N 35 8MQ C12 H14 SING N N 36 8MQ C15 H15 SING N N 37 8MQ C15 H16 SING N N 38 8MQ C16 H17 SING N N 39 8MQ C16 H18 SING N N 40 8MQ C17 H19 SING N N 41 8MQ C17 H20 SING N N 42 8MQ C18 H21 SING N N 43 8MQ C18 H22 SING N N 44 # 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 8MQ InChI InChI 1.03 "InChI=1S/C17H22N2O/c1-13(19-10-6-2-3-7-11-19)17(20)15-12-18-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,18H,2-3,6-7,10-11H2,1H3" 8MQ InChIKey InChI 1.03 OLYBVEMMSRDXDJ-UHFFFAOYSA-N 8MQ SMILES_CANONICAL CACTVS 3.385 "CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23" 8MQ SMILES CACTVS 3.385 "CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23" 8MQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C(=O)c1c[nH]c2c1cccc2)N3CCCCCC3" 8MQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)c1c[nH]c2c1cccc2)N3CCCCCC3" # 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 8MQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8MQ "Create component" 2017-02-12 EBI 8MQ "Initial release" 2018-02-28 RCSB #