data_H4A # _chem_comp.id H4A _chem_comp.name "(3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _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 244.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4A _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 5QGO _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 H4A N1 N1 N 0 1 N N N 37.094 -42.693 78.664 3.500 0.858 1.179 N1 H4A 1 H4A C4 C1 C 0 1 Y N N 33.086 -45.732 74.936 -1.781 -0.631 -0.191 C4 H4A 2 H4A C5 C2 C 0 1 Y N N 33.602 -45.734 73.645 -2.025 -0.701 1.167 C5 H4A 3 H4A C6 C3 C 0 1 Y N N 32.768 -45.568 72.547 -3.177 -0.144 1.692 C6 H4A 4 H4A C7 C4 C 0 1 Y N N 31.413 -45.411 72.721 -4.083 0.483 0.857 C7 H4A 5 H4A C8 C5 C 0 1 Y N N 30.885 -45.422 73.987 -3.838 0.554 -0.501 C8 H4A 6 H4A C10 C6 C 0 1 N N R 33.664 -44.924 77.259 0.479 -1.482 0.368 C10 H4A 7 H4A C13 C7 C 0 1 N N N 36.199 -43.566 79.426 3.770 -0.288 0.279 C13 H4A 8 H4A C15 C8 C 0 1 N N R 35.671 -43.788 77.085 1.504 0.547 -0.036 C15 H4A 9 H4A O1 O1 O 0 1 N N N 36.041 -43.805 74.707 -0.504 1.740 -0.638 O1 H4A 10 H4A C1 C9 C 0 1 N N R 36.201 -44.585 75.895 0.583 0.975 -1.162 C1 H4A 11 H4A C2 C10 C 0 1 N N N 35.481 -45.923 75.750 0.049 -0.308 -1.825 C2 H4A 12 H4A C3 C11 C 0 1 N N R 33.992 -45.916 76.141 -0.529 -1.245 -0.764 C3 H4A 13 H4A C9 C12 C 0 1 Y N N 31.713 -45.582 75.089 -2.687 -0.004 -1.026 C9 H4A 14 H4A C11 C13 C 0 1 N N N 34.343 -45.173 78.615 1.845 -1.859 -0.253 C11 H4A 15 H4A C12 C14 C 0 1 N N R 35.757 -44.605 78.407 2.511 -0.510 -0.572 C12 H4A 16 H4A C14 C15 C 0 1 N N N 36.409 -42.465 77.388 2.399 1.637 0.543 C14 H4A 17 H4A N2 N2 N 0 1 N N N 34.215 -43.613 76.899 0.735 -0.159 1.007 N2 H4A 18 H4A H1 H1 H 0 1 N N N 37.976 -43.139 78.514 4.324 1.427 1.297 H1 H4A 19 H4A H3 H3 H 0 1 N N N 34.663 -45.866 73.494 -1.317 -1.191 1.819 H3 H4A 20 H4A H4 H4 H 0 1 N N N 33.186 -45.562 71.551 -3.368 -0.199 2.753 H4 H4A 21 H4A H5 H5 H 0 1 N N N 30.768 -45.280 71.865 -4.983 0.918 1.267 H5 H4A 22 H4A H6 H6 H 0 1 N N N 29.820 -45.306 74.127 -4.546 1.044 -1.153 H6 H4A 23 H4A H7 H7 H 0 1 N N N 32.574 -44.863 77.395 0.129 -2.232 1.078 H7 H4A 24 H4A H8 H8 H 0 1 N N N 35.336 -43.003 79.812 4.617 -0.059 -0.367 H8 H4A 25 H4A H9 H9 H 0 1 N N N 36.732 -44.040 80.264 3.983 -1.180 0.868 H9 H4A 26 H4A H10 H10 H 0 1 N N N 36.493 -42.976 74.809 -1.131 2.045 -1.308 H10 H4A 27 H4A H11 H11 H 0 1 N N N 37.270 -44.785 76.063 1.137 1.568 -1.890 H11 H4A 28 H4A H12 H12 H 0 1 N N N 35.554 -46.236 74.698 -0.730 -0.047 -2.540 H12 H4A 29 H4A H13 H13 H 0 1 N N N 35.996 -46.657 76.388 0.863 -0.811 -2.346 H13 H4A 30 H4A H14 H14 H 0 1 N N N 33.776 -46.917 76.543 -0.777 -2.199 -1.227 H14 H4A 31 H4A H15 H15 H 0 1 N N N 31.284 -45.590 76.080 -2.498 0.047 -2.088 H15 H4A 32 H4A H16 H16 H 0 1 N N N 33.819 -44.641 79.423 2.442 -2.430 0.458 H16 H4A 33 H4A H17 H17 H 0 1 N N N 34.379 -46.248 78.847 1.701 -2.429 -1.171 H17 H4A 34 H4A H18 H18 H 0 1 N N N 36.497 -45.414 78.317 2.700 -0.392 -1.639 H18 H4A 35 H4A H19 H19 H 0 1 N N N 37.136 -42.238 76.595 1.861 2.223 1.287 H19 H4A 36 H4A H20 H20 H 0 1 N N N 35.693 -41.635 77.477 2.787 2.278 -0.249 H20 H4A 37 H4A H21 H21 H 0 1 N N N 33.861 -42.898 77.502 1.279 -0.263 1.850 H21 H4A 38 # # 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 H4A C6 C7 DOUB Y N 1 H4A C6 C5 SING Y N 2 H4A C7 C8 SING Y N 3 H4A C5 C4 DOUB Y N 4 H4A C8 C9 DOUB Y N 5 H4A O1 C1 SING N N 6 H4A C4 C9 SING Y N 7 H4A C4 C3 SING N N 8 H4A C2 C1 SING N N 9 H4A C2 C3 SING N N 10 H4A C1 C15 SING N N 11 H4A C3 C10 SING N N 12 H4A N2 C15 SING N N 13 H4A N2 C10 SING N N 14 H4A C15 C14 SING N N 15 H4A C15 C12 SING N N 16 H4A C10 C11 SING N N 17 H4A C14 N1 SING N N 18 H4A C12 C11 SING N N 19 H4A C12 C13 SING N N 20 H4A N1 C13 SING N N 21 H4A N1 H1 SING N N 22 H4A C5 H3 SING N N 23 H4A C6 H4 SING N N 24 H4A C7 H5 SING N N 25 H4A C8 H6 SING N N 26 H4A C10 H7 SING N N 27 H4A C13 H8 SING N N 28 H4A C13 H9 SING N N 29 H4A O1 H10 SING N N 30 H4A C1 H11 SING N N 31 H4A C2 H12 SING N N 32 H4A C2 H13 SING N N 33 H4A C3 H14 SING N N 34 H4A C9 H15 SING N N 35 H4A C11 H16 SING N N 36 H4A C11 H17 SING N N 37 H4A C12 H18 SING N N 38 H4A C14 H19 SING N N 39 H4A C14 H20 SING N N 40 H4A N2 H21 SING N N 41 # # 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 H4A SMILES ACDLabs 12.01 "N1CC3C4(C1)C(O)CC(c2ccccc2)C(C3)N4" H4A InChI InChI 1.03 "InChI=1S/C15H20N2O/c18-14-7-12(10-4-2-1-3-5-10)13-6-11-8-16-9-15(11,14)17-13/h1-5,11-14,16-18H,6-9H2/t11-,12-,13-,14-,15+/m1/s1" H4A InChIKey InChI 1.03 WNBPFOXFPIFLPO-RYPNDVFKSA-N H4A SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@@H]([C@H]2C[C@@H]3CNC[C@@]13N2)c4ccccc4" H4A SMILES CACTVS 3.385 "O[CH]1C[CH]([CH]2C[CH]3CNC[C]13N2)c4ccccc4" H4A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H]2C[C@H]([C@]34CNC[C@H]3C[C@H]2N4)O" H4A SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CC(C34CNCC3CC2N4)O" # # 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 H4A "SYSTEMATIC NAME" ACDLabs 12.01 "(3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol" H4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},5~{R},7~{R},8~{R},10~{R})-8-phenyl-3,11-diazatricyclo[5.3.1.0^{1,5}]undecan-10-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H4A "Create component" 2018-06-11 RCSB H4A "Initial release" 2019-03-27 RCSB ##