data_XJ2 # _chem_comp.id XJ2 _chem_comp.name "(2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2019-01-10 _chem_comp.pdbx_modified_date 2019-12-20 _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 234.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XJ2 _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 6IZQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 XJ2 C2 C1 C 0 1 N N R 14.787 18.647 76.269 2.225 -0.057 -0.038 C2 XJ2 1 XJ2 C3 C2 C 0 1 N N N 15.239 17.714 75.154 3.730 -0.299 0.095 C3 XJ2 2 XJ2 C5 C3 C 0 1 N N N 15.098 15.516 74.337 5.886 0.796 0.221 C5 XJ2 3 XJ2 C6 C4 C 0 1 N N N 14.564 20.111 75.738 1.481 -1.388 0.088 C6 XJ2 4 XJ2 C8 C5 C 0 1 N N N 12.662 20.782 76.733 -0.464 -0.315 1.055 C8 XJ2 5 XJ2 C9 C6 C 0 1 Y N N 11.816 21.437 75.578 -1.620 0.517 0.539 C9 XJ2 6 XJ2 C10 C7 C 0 1 Y N N 11.150 20.595 74.634 -1.463 1.881 0.376 C10 XJ2 7 XJ2 C11 C8 C 0 1 Y N N 10.354 21.146 73.569 -2.520 2.640 -0.094 C11 XJ2 8 XJ2 C12 C9 C 0 1 Y N N 10.239 22.547 73.455 -3.726 2.036 -0.397 C12 XJ2 9 XJ2 C13 C10 C 0 1 Y N N 10.893 23.385 74.385 -3.878 0.671 -0.231 C13 XJ2 10 XJ2 C14 C11 C 0 1 Y N N 11.697 22.834 75.465 -2.818 -0.082 0.237 C14 XJ2 11 XJ2 C15 C12 C 0 1 N N N 12.394 23.827 76.470 -2.977 -1.577 0.417 C15 XJ2 12 XJ2 C16 C13 C 0 1 N N N 13.561 23.255 77.286 -2.117 -2.280 -0.639 C16 XJ2 13 XJ2 C17 C14 C 0 1 N N N 14.420 22.241 76.509 -0.684 -2.412 -0.161 C17 XJ2 14 XJ2 N4 N1 N 0 1 N N N 15.195 16.305 75.510 4.435 0.990 0.094 N4 XJ2 15 XJ2 N7 N2 N 0 1 N N N 14.027 20.925 76.663 0.037 -1.156 -0.040 N7 XJ2 16 XJ2 O01 O1 O 0 1 N N N 15.799 18.642 77.209 1.947 0.525 -1.313 O01 XJ2 17 XJ2 H1 H1 H 0 1 N N N 13.842 18.277 76.693 1.895 0.619 0.750 H1 XJ2 18 XJ2 H2 H2 H 0 1 N N N 16.274 17.971 74.886 3.932 -0.823 1.029 H2 XJ2 19 XJ2 H3 H3 H 0 1 N N N 14.585 17.872 74.284 4.076 -0.904 -0.743 H3 XJ2 20 XJ2 H4 H4 H 0 1 N N N 15.065 14.451 74.612 6.383 1.766 0.218 H4 XJ2 21 XJ2 H5 H5 H 0 1 N N N 14.181 15.782 73.791 6.103 0.279 1.156 H5 XJ2 22 XJ2 H6 H6 H 0 1 N N N 15.973 15.702 73.697 6.247 0.199 -0.616 H6 XJ2 23 XJ2 H7 H7 H 0 1 N N N 15.535 20.524 75.428 1.812 -2.065 -0.700 H7 XJ2 24 XJ2 H8 H8 H 0 1 N N N 13.889 20.071 74.871 1.693 -1.832 1.060 H8 XJ2 25 XJ2 H9 H9 H 0 1 N N N 12.330 21.228 77.682 0.332 0.342 1.406 H9 XJ2 26 XJ2 H10 H10 H 0 1 N N N 12.441 19.704 76.737 -0.805 -0.947 1.875 H10 XJ2 27 XJ2 H11 H11 H 0 1 N N N 11.246 19.523 74.722 -0.520 2.351 0.614 H11 XJ2 28 XJ2 H12 H12 H 0 1 N N N 9.852 20.496 72.867 -2.403 3.706 -0.224 H12 XJ2 29 XJ2 H13 H13 H 0 1 N N N 9.652 22.978 72.658 -4.550 2.631 -0.763 H13 XJ2 30 XJ2 H14 H14 H 0 1 N N N 10.794 24.456 74.293 -4.819 0.197 -0.467 H14 XJ2 31 XJ2 H15 H15 H 0 1 N N N 12.776 24.679 75.889 -2.644 -1.865 1.414 H15 XJ2 32 XJ2 H16 H16 H 0 1 N N N 11.630 24.179 77.178 -4.023 -1.855 0.283 H16 XJ2 33 XJ2 H17 H17 H 0 1 N N N 14.206 24.088 77.600 -2.524 -3.272 -0.832 H17 XJ2 34 XJ2 H18 H18 H 0 1 N N N 13.151 22.754 78.175 -2.135 -1.698 -1.561 H18 XJ2 35 XJ2 H19 H19 H 0 1 N N N 15.460 22.333 76.857 -0.696 -2.899 0.814 H19 XJ2 36 XJ2 H20 H20 H 0 1 N N N 14.367 22.493 75.440 -0.144 -3.055 -0.856 H20 XJ2 37 XJ2 H21 H21 H 0 1 N N N 14.400 16.134 76.092 4.086 1.593 0.823 H21 XJ2 38 XJ2 H24 H24 H 0 1 N N N 15.564 19.213 77.931 2.216 -0.024 -2.063 H24 XJ2 39 # # 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 XJ2 C12 C11 DOUB Y N 1 XJ2 C12 C13 SING Y N 2 XJ2 C11 C10 SING Y N 3 XJ2 C5 N4 SING N N 4 XJ2 C13 C14 DOUB Y N 5 XJ2 C10 C9 DOUB Y N 6 XJ2 C3 N4 SING N N 7 XJ2 C3 C2 SING N N 8 XJ2 C14 C9 SING Y N 9 XJ2 C14 C15 SING N N 10 XJ2 C9 C8 SING N N 11 XJ2 C6 C2 SING N N 12 XJ2 C6 N7 SING N N 13 XJ2 C2 O01 SING N N 14 XJ2 C15 C16 SING N N 15 XJ2 C17 N7 SING N N 16 XJ2 C17 C16 SING N N 17 XJ2 N7 C8 SING N N 18 XJ2 C2 H1 SING N N 19 XJ2 C3 H2 SING N N 20 XJ2 C3 H3 SING N N 21 XJ2 C5 H4 SING N N 22 XJ2 C5 H5 SING N N 23 XJ2 C5 H6 SING N N 24 XJ2 C6 H7 SING N N 25 XJ2 C6 H8 SING N N 26 XJ2 C8 H9 SING N N 27 XJ2 C8 H10 SING N N 28 XJ2 C10 H11 SING N N 29 XJ2 C11 H12 SING N N 30 XJ2 C12 H13 SING N N 31 XJ2 C13 H14 SING N N 32 XJ2 C15 H15 SING N N 33 XJ2 C15 H16 SING N N 34 XJ2 C16 H17 SING N N 35 XJ2 C16 H18 SING N N 36 XJ2 C17 H19 SING N N 37 XJ2 C17 H20 SING N N 38 XJ2 N4 H21 SING N N 39 XJ2 O01 H24 SING N N 40 # # 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 XJ2 InChI InChI 1.03 "InChI=1S/C14H22N2O/c1-15-9-14(17)11-16-8-4-7-12-5-2-3-6-13(12)10-16/h2-3,5-6,14-15,17H,4,7-11H2,1H3/t14-/m1/s1" XJ2 InChIKey InChI 1.03 YEILCWAUDAOYQR-CQSZACIVSA-N XJ2 SMILES_CANONICAL CACTVS 3.385 "CNC[C@@H](O)CN1CCCc2ccccc2C1" XJ2 SMILES CACTVS 3.385 "CNC[CH](O)CN1CCCc2ccccc2C1" XJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC[C@H](CN1CCCc2ccccc2C1)O" XJ2 SMILES "OpenEye OEToolkits" 2.0.6 "CNCC(CN1CCCc2ccccc2C1)O" # _pdbx_chem_comp_identifier.comp_id XJ2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-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 XJ2 "Create component" 2019-01-10 PDBJ XJ2 "Initial release" 2019-12-25 RCSB ##