data_H0A # _chem_comp.id H0A _chem_comp.name "1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2019-03-22 _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 245.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0A _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 5QH8 _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 H0A C4 C1 C 0 1 Y N N 34.403 -43.357 76.576 0.403 -0.529 0.260 C4 H0A 1 H0A C5 C2 C 0 1 N N S 35.590 -42.838 75.817 -1.077 -0.617 0.531 C5 H0A 2 H0A C6 C3 C 0 1 N N N 35.345 -42.815 74.312 -1.701 -1.676 -0.385 C6 H0A 3 H0A C7 C4 C 0 1 N N N 36.553 -42.303 73.518 -3.013 -2.126 0.216 C7 H0A 4 H0A C8 C5 C 0 1 N N N 37.834 -43.163 73.424 -4.046 -1.341 0.209 C8 H0A 5 H0A C10 C6 C 0 1 N N N 37.031 -44.815 75.279 -3.116 0.931 0.517 C10 H0A 6 H0A C13 C7 C 0 1 Y N N 34.297 -44.658 77.118 1.260 -0.079 1.248 C13 H0A 7 H0A O1 O1 O 0 1 N N N 38.259 -44.167 77.668 0.221 1.471 -0.513 O1 H0A 8 H0A C11 C8 C 0 1 N N N 37.444 -43.347 77.307 -0.933 1.682 -0.206 C11 H0A 9 H0A C12 C9 C 0 1 N N N 37.242 -42.131 78.195 -1.513 3.065 -0.360 C12 H0A 10 H0A N N1 N 0 1 N N N 36.759 -43.637 76.159 -1.697 0.681 0.273 N H0A 11 H0A C9 C10 C 0 1 N N N 37.789 -44.584 73.948 -3.960 0.039 -0.401 C9 H0A 12 H0A C3 C11 C 0 1 Y N N 33.336 -42.468 76.767 0.902 -0.904 -0.974 C3 H0A 13 H0A C2 C12 C 0 1 Y N N 32.189 -42.863 77.477 2.259 -0.829 -1.222 C2 H0A 14 H0A C14 C13 C 0 1 Y N N 33.154 -45.058 77.823 2.617 -0.002 1.004 C14 H0A 15 H0A C1 C14 C 0 1 Y N N 32.089 -44.165 78.013 3.121 -0.378 -0.233 C1 H0A 16 H0A O O2 O 0 1 N N N 30.971 -44.599 78.714 4.456 -0.304 -0.475 O H0A 17 H0A C C15 C 0 1 N N N 29.897 -43.738 79.126 5.283 0.170 0.589 C H0A 18 H0A H1 H1 H 0 1 N N N 35.770 -41.802 76.140 -1.239 -0.897 1.572 H1 H0A 19 H0A H2 H2 H 0 1 N N N 34.486 -42.159 74.106 -1.879 -1.247 -1.371 H2 H0A 20 H0A H3 H3 H 0 1 N N N 35.114 -43.837 73.978 -1.026 -2.527 -0.473 H3 H0A 21 H0A H4 H4 H 0 1 N N N 36.509 -41.343 73.025 -3.091 -3.109 0.656 H4 H0A 22 H0A H5 H5 H 0 1 N N N 38.740 -42.761 72.995 -4.977 -1.677 0.643 H5 H0A 23 H0A H6 H6 H 0 1 N N N 36.059 -45.262 75.025 -3.351 0.707 1.557 H6 H0A 24 H0A H7 H7 H 0 1 N N N 37.622 -45.531 75.869 -3.341 1.978 0.311 H7 H0A 25 H0A H8 H8 H 0 1 N N N 35.111 -45.356 76.987 0.867 0.213 2.211 H8 H0A 26 H0A H9 H9 H 0 1 N N N 37.907 -42.200 79.069 -0.752 3.736 -0.759 H9 H0A 27 H0A H10 H10 H 0 1 N N N 37.477 -41.219 77.627 -2.360 3.029 -1.045 H10 H0A 28 H0A H11 H11 H 0 1 N N N 36.196 -42.093 78.533 -1.846 3.429 0.611 H11 H0A 29 H0A H12 H12 H 0 1 N N N 37.308 -45.207 73.179 -3.490 -0.024 -1.383 H12 H0A 30 H0A H13 H13 H 0 1 N N N 38.827 -44.918 74.094 -4.962 0.458 -0.499 H13 H0A 31 H0A H14 H14 H 0 1 N N N 33.396 -41.468 76.364 0.231 -1.255 -1.743 H14 H0A 32 H0A H15 H15 H 0 1 N N N 31.377 -42.164 77.614 2.649 -1.122 -2.186 H15 H0A 33 H0A H16 H16 H 0 1 N N N 33.093 -46.060 78.222 3.286 0.350 1.775 H16 H0A 34 H0A H17 H17 H 0 1 N N N 29.139 -44.328 79.662 4.979 1.180 0.864 H17 H0A 35 H0A H18 H18 H 0 1 N N N 30.290 -42.955 79.791 5.178 -0.488 1.452 H18 H0A 36 H0A H19 H19 H 0 1 N N N 29.440 -43.272 78.240 6.324 0.179 0.264 H19 H0A 37 # # 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 H0A C8 C7 DOUB N N 1 H0A C8 C9 SING N N 2 H0A C7 C6 SING N N 3 H0A C9 C10 SING N N 4 H0A C6 C5 SING N N 5 H0A C10 N SING N N 6 H0A C5 N SING N N 7 H0A C5 C4 SING N N 8 H0A N C11 SING N N 9 H0A C4 C3 DOUB Y N 10 H0A C4 C13 SING Y N 11 H0A C3 C2 SING Y N 12 H0A C13 C14 DOUB Y N 13 H0A C11 O1 DOUB N N 14 H0A C11 C12 SING N N 15 H0A C2 C1 DOUB Y N 16 H0A C14 C1 SING Y N 17 H0A C1 O SING N N 18 H0A O C SING N N 19 H0A C5 H1 SING N N 20 H0A C6 H2 SING N N 21 H0A C6 H3 SING N N 22 H0A C7 H4 SING N N 23 H0A C8 H5 SING N N 24 H0A C10 H6 SING N N 25 H0A C10 H7 SING N N 26 H0A C13 H8 SING N N 27 H0A C12 H9 SING N N 28 H0A C12 H10 SING N N 29 H0A C12 H11 SING N N 30 H0A C9 H12 SING N N 31 H0A C9 H13 SING N N 32 H0A C3 H14 SING N N 33 H0A C2 H15 SING N N 34 H0A C14 H16 SING N N 35 H0A C H17 SING N N 36 H0A C H18 SING N N 37 H0A C H19 SING N N 38 # # 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 H0A SMILES ACDLabs 12.01 "c1(ccc(cc1)OC)C2N(CCC=CC2)C(=O)C" H0A InChI InChI 1.03 "InChI=1S/C15H19NO2/c1-12(17)16-11-5-3-4-6-15(16)13-7-9-14(18-2)10-8-13/h3-4,7-10,15H,5-6,11H2,1-2H3/t15-/m0/s1" H0A InChIKey InChI 1.03 GDQRKUSTNBZDEQ-HNNXBMFYSA-N H0A SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H]2CC=CCCN2C(C)=O" H0A SMILES CACTVS 3.385 "COc1ccc(cc1)[CH]2CC=CCCN2C(C)=O" H0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC=CC[C@H]1c2ccc(cc2)OC" H0A SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC=CCC1c2ccc(cc2)OC" # # 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 H0A "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one" H0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(2~{S})-2-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H0A "Create component" 2018-06-08 RCSB H0A "Initial release" 2019-03-27 RCSB ##