data_B0J # _chem_comp.id B0J _chem_comp.name "4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 235.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0J _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 5Q24 _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 B0J N1 N1 N 0 1 N N N 7.424 -6.925 35.320 -0.139 0.067 0.144 N1 B0J 1 B0J C4 C1 C 0 1 N N S 7.585 -8.064 36.321 -1.548 -0.105 -0.235 C4 B0J 2 B0J C5 C2 C 0 1 N N N 8.888 -7.936 37.107 -1.983 -1.545 0.050 C5 B0J 3 B0J C6 C3 C 0 1 N N N 8.648 -7.675 38.569 -3.472 -1.694 -0.274 C6 B0J 4 B0J C7 C4 C 0 1 N N N 6.030 -6.363 35.149 0.754 -0.350 -0.945 C7 B0J 5 B0J C8 C5 C 0 1 Y N N 5.877 -4.934 34.699 2.188 -0.160 -0.521 C8 B0J 6 B0J C10 C6 C 0 1 Y N N 4.923 -3.303 33.185 4.142 1.216 -0.385 C10 B0J 7 B0J C13 C7 C 0 1 Y N N 6.384 -3.885 35.453 2.861 -1.186 0.115 C13 B0J 8 B0J C1 C8 C 0 1 N N N 5.693 -8.097 39.636 -4.772 1.521 1.099 C1 B0J 9 B0J C2 C9 C 0 1 N N N 6.529 -8.818 38.584 -3.891 0.611 0.241 C2 B0J 10 B0J C3 C10 C 0 1 N N N 6.342 -8.179 37.200 -2.419 0.852 0.585 C3 B0J 11 B0J O1 O1 O 0 1 N N N 7.869 -8.728 39.148 -4.222 -0.755 0.500 O1 B0J 12 B0J C9 C11 C 0 1 Y N N 5.115 -4.618 33.582 2.829 1.039 -0.772 C9 B0J 13 B0J C11 C12 C 0 1 Y N N 5.467 -2.269 33.929 4.819 0.189 0.258 C11 B0J 14 B0J C12 C13 C 0 1 Y N N 6.201 -2.566 35.064 4.175 -1.015 0.505 C12 B0J 15 B0J O2 O2 O 0 1 N N N 5.277 -0.969 33.545 6.112 0.361 0.641 O2 B0J 16 B0J C14 C14 C 0 1 N N N 6.134 -10.289 38.583 -4.127 0.921 -1.239 C14 B0J 17 B0J H1 H1 H 0 1 N N N 7.727 -7.260 34.428 0.071 -0.433 0.995 H1 B0J 18 B0J H3 H3 H 0 1 N N N 7.653 -8.995 35.739 -1.668 0.109 -1.297 H3 B0J 19 B0J H4 H4 H 0 1 N N N 9.457 -8.871 37.003 -1.405 -2.230 -0.571 H4 B0J 20 B0J H5 H5 H 0 1 N N N 9.473 -7.103 36.690 -1.814 -1.776 1.102 H5 B0J 21 B0J H6 H6 H 0 1 N N N 9.615 -7.613 39.089 -3.634 -1.503 -1.334 H6 B0J 22 B0J H7 H7 H 0 1 N N N 8.109 -6.723 38.683 -3.797 -2.706 -0.032 H7 B0J 23 B0J H8 H8 H 0 1 N N N 5.523 -6.452 36.121 0.580 -1.401 -1.175 H8 B0J 24 B0J H9 H9 H 0 1 N N N 5.516 -6.993 34.408 0.554 0.253 -1.830 H9 B0J 25 B0J H10 H10 H 0 1 N N N 4.350 -3.085 32.296 4.643 2.152 -0.582 H10 B0J 26 B0J H11 H11 H 0 1 N N N 6.931 -4.099 36.359 2.360 -2.124 0.307 H11 B0J 27 B0J H12 H12 H 0 1 N N N 5.845 -8.574 40.616 -4.603 1.300 2.153 H12 B0J 28 B0J H13 H13 H 0 1 N N N 6.001 -7.042 39.690 -4.519 2.562 0.901 H13 B0J 29 B0J H14 H14 H 0 1 N N N 4.629 -8.155 39.362 -5.820 1.348 0.854 H14 B0J 30 B0J H15 H15 H 0 1 N N N 5.947 -7.164 37.353 -2.259 0.670 1.648 H15 B0J 31 B0J H16 H16 H 0 1 N N N 5.602 -8.781 36.653 -2.153 1.882 0.347 H16 B0J 32 B0J H17 H17 H 0 1 N N N 4.662 -5.414 33.010 2.302 1.838 -1.273 H17 B0J 33 B0J H18 H18 H 0 1 N N N 6.633 -1.768 35.649 4.700 -1.815 1.006 H18 B0J 34 B0J H19 H19 H 0 1 N N N 5.713 -0.390 34.159 6.214 0.720 1.533 H19 B0J 35 B0J H20 H20 H 0 1 N N N 6.282 -10.710 39.589 -5.175 0.748 -1.484 H20 B0J 36 B0J H21 H21 H 0 1 N N N 5.076 -10.384 38.298 -3.874 1.963 -1.436 H21 B0J 37 B0J H22 H22 H 0 1 N N N 6.759 -10.836 37.862 -3.499 0.273 -1.851 H22 B0J 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 B0J C10 C9 DOUB Y N 1 B0J C10 C11 SING Y N 2 B0J O2 C11 SING N N 3 B0J C9 C8 SING Y N 4 B0J C11 C12 DOUB Y N 5 B0J C8 C7 SING N N 6 B0J C8 C13 DOUB Y N 7 B0J C12 C13 SING Y N 8 B0J C7 N1 SING N N 9 B0J N1 C4 SING N N 10 B0J C4 C5 SING N N 11 B0J C4 C3 SING N N 12 B0J C5 C6 SING N N 13 B0J C3 C2 SING N N 14 B0J C6 O1 SING N N 15 B0J C14 C2 SING N N 16 B0J C2 O1 SING N N 17 B0J C2 C1 SING N N 18 B0J N1 H1 SING N N 19 B0J C4 H3 SING N N 20 B0J C5 H4 SING N N 21 B0J C5 H5 SING N N 22 B0J C6 H6 SING N N 23 B0J C6 H7 SING N N 24 B0J C7 H8 SING N N 25 B0J C7 H9 SING N N 26 B0J C10 H10 SING N N 27 B0J C13 H11 SING N N 28 B0J C1 H12 SING N N 29 B0J C1 H13 SING N N 30 B0J C1 H14 SING N N 31 B0J C3 H15 SING N N 32 B0J C3 H16 SING N N 33 B0J C9 H17 SING N N 34 B0J C12 H18 SING N N 35 B0J O2 H19 SING N N 36 B0J C14 H20 SING N N 37 B0J C14 H21 SING N N 38 B0J C14 H22 SING N N 39 # 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 B0J InChI InChI 1.03 "InChI=1S/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m0/s1" B0J InChIKey InChI 1.03 PVWMKLSLRANGDD-LBPRGKRZSA-N B0J SMILES_CANONICAL CACTVS 3.385 "CC1(C)C[C@H](CCO1)NCc2ccc(O)cc2" B0J SMILES CACTVS 3.385 "CC1(C)C[CH](CCO1)NCc2ccc(O)cc2" B0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(C[C@H](CCO1)NCc2ccc(cc2)O)C" B0J SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(CCO1)NCc2ccc(cc2)O)C" # 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 B0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B0J "Create component" 2017-07-28 RCSB B0J "Initial release" 2018-08-08 RCSB #