data_92Y # _chem_comp.id 92Y _chem_comp.name "(1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-30 _chem_comp.pdbx_modified_date 2018-03-23 _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 245.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92Y _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 5VAR _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 92Y C4 C1 C 0 1 Y N N 22.567 -11.891 7.812 4.046 -1.493 -0.147 C4 92Y 1 92Y C5 C2 C 0 1 Y N N 23.783 -11.988 7.096 4.950 -0.452 -0.047 C5 92Y 2 92Y C6 C3 C 0 1 Y N N 24.044 -11.079 6.062 4.497 0.850 0.053 C6 92Y 3 92Y C7 C4 C 0 1 Y N N 23.094 -10.074 5.725 3.139 1.111 0.051 C7 92Y 4 92Y C8 C5 C 0 1 Y N N 21.867 -9.974 6.427 2.235 0.070 -0.050 C8 92Y 5 92Y C10 C6 C 0 1 N N S 21.019 -7.561 6.768 -0.178 -0.886 -0.196 C10 92Y 6 92Y C13 C7 C 0 1 N N N 19.323 -8.085 4.339 -1.162 1.701 0.700 C13 92Y 7 92Y C15 C8 C 0 1 N N N 19.380 -9.224 6.377 0.223 1.255 -1.222 C15 92Y 8 92Y C17 C9 C 0 1 N N N 19.366 -4.201 8.157 -4.867 0.059 0.983 C17 92Y 9 92Y O1 O1 O 0 1 N N N 22.009 -6.709 6.228 -0.336 -1.540 1.065 O1 92Y 10 92Y N2 N1 N 0 1 N N N 20.247 -4.595 7.020 -3.895 -0.018 -0.116 N2 92Y 11 92Y C3 C10 C 0 1 Y N N 21.627 -10.903 7.493 2.688 -1.231 -0.155 C3 92Y 12 92Y C9 C11 C 0 1 N N R 20.848 -8.939 6.031 0.755 0.355 -0.052 C9 92Y 13 92Y C11 C12 C 0 1 N N R 19.610 -6.909 6.600 -1.529 -0.309 -0.677 C11 92Y 14 92Y C12 C13 C 0 1 N N S 18.823 -7.931 5.787 -1.287 1.228 -0.780 C12 92Y 15 92Y C14 C14 C 0 1 N N N 20.719 -8.675 4.503 0.193 1.125 1.182 C14 92Y 16 92Y C16 C15 C 0 1 N N N 19.587 -5.481 6.030 -2.630 -0.611 0.341 C16 92Y 17 92Y C18 C16 C 0 1 N N N 20.803 -3.406 6.323 -4.445 -0.765 -1.254 C18 92Y 18 92Y H1 H1 H 0 1 N N N 22.361 -12.586 8.613 4.400 -2.510 -0.225 H1 92Y 19 92Y H2 H2 H 0 1 N N N 24.503 -12.754 7.344 6.010 -0.656 -0.045 H2 92Y 20 92Y H3 H3 H 0 1 N N N 24.974 -11.141 5.516 5.203 1.663 0.132 H3 92Y 21 92Y H4 H4 H 0 1 N N N 23.311 -9.380 4.926 2.785 2.128 0.129 H4 92Y 22 92Y H5 H5 H 0 1 N N N 21.200 -7.750 7.836 0.224 -1.580 -0.935 H5 92Y 23 92Y H6 H6 H 0 1 N N N 19.366 -7.110 3.832 -1.151 2.790 0.749 H6 92Y 24 92Y H7 H7 H 0 1 N N N 18.673 -8.766 3.769 -1.980 1.301 1.299 H7 92Y 25 92Y H8 H8 H 0 1 N N N 19.207 -9.306 7.460 0.653 2.257 -1.195 H8 92Y 26 92Y H9 H9 H 0 1 N N N 18.992 -10.122 5.875 0.360 0.784 -2.195 H9 92Y 27 92Y H10 H10 H 0 1 N N N 19.924 -3.548 8.844 -4.461 0.676 1.785 H10 92Y 28 92Y H11 H11 H 0 1 N N N 18.488 -3.662 7.771 -5.793 0.501 0.618 H11 92Y 29 92Y H12 H12 H 0 1 N N N 19.036 -5.102 8.694 -5.067 -0.943 1.362 H12 92Y 30 92Y H13 H13 H 0 1 N N N 22.044 -5.904 6.732 -0.958 -2.280 1.049 H13 92Y 31 92Y H15 H15 H 0 1 N N N 20.709 -10.840 8.058 1.982 -2.045 -0.235 H15 92Y 32 92Y H16 H16 H 0 1 N N N 19.156 -6.867 7.601 -1.791 -0.719 -1.652 H16 92Y 33 92Y H17 H17 H 0 1 N N N 17.731 -7.831 5.874 -1.983 1.789 -1.403 H17 92Y 34 92Y H18 H18 H 0 1 N N N 20.815 -9.613 3.936 0.868 1.931 1.470 H18 92Y 35 92Y H19 H19 H 0 1 N N N 21.485 -7.962 4.165 0.039 0.440 2.016 H19 92Y 36 92Y H20 H20 H 0 1 N N N 20.132 -5.449 5.075 -2.358 -0.186 1.307 H20 92Y 37 92Y H21 H21 H 0 1 N N N 18.548 -5.157 5.870 -2.749 -1.690 0.439 H21 92Y 38 92Y H22 H22 H 0 1 N N N 21.293 -2.747 7.055 -5.297 -0.224 -1.666 H22 92Y 39 92Y H23 H23 H 0 1 N N N 21.539 -3.732 5.573 -3.679 -0.875 -2.022 H23 92Y 40 92Y H24 H24 H 0 1 N N N 19.989 -2.859 5.825 -4.768 -1.751 -0.920 H24 92Y 41 # 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 92Y C13 C14 SING N N 1 92Y C13 C12 SING N N 2 92Y C14 C9 SING N N 3 92Y C7 C6 DOUB Y N 4 92Y C7 C8 SING Y N 5 92Y C12 C15 SING N N 6 92Y C12 C11 SING N N 7 92Y C16 C11 SING N N 8 92Y C16 N2 SING N N 9 92Y C9 C15 SING N N 10 92Y C9 C8 SING N N 11 92Y C9 C10 SING N N 12 92Y C6 C5 SING Y N 13 92Y O1 C10 SING N N 14 92Y C18 N2 SING N N 15 92Y C8 C3 DOUB Y N 16 92Y C11 C10 SING N N 17 92Y N2 C17 SING N N 18 92Y C5 C4 DOUB Y N 19 92Y C3 C4 SING Y N 20 92Y C4 H1 SING N N 21 92Y C5 H2 SING N N 22 92Y C6 H3 SING N N 23 92Y C7 H4 SING N N 24 92Y C10 H5 SING N N 25 92Y C13 H6 SING N N 26 92Y C13 H7 SING N N 27 92Y C15 H8 SING N N 28 92Y C15 H9 SING N N 29 92Y C17 H10 SING N N 30 92Y C17 H11 SING N N 31 92Y C17 H12 SING N N 32 92Y O1 H13 SING N N 33 92Y C3 H15 SING N N 34 92Y C11 H16 SING N N 35 92Y C12 H17 SING N N 36 92Y C14 H18 SING N N 37 92Y C14 H19 SING N N 38 92Y C16 H20 SING N N 39 92Y C16 H21 SING N N 40 92Y C18 H22 SING N N 41 92Y C18 H23 SING N N 42 92Y C18 H24 SING N N 43 # 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 92Y SMILES ACDLabs 12.01 "c1cccc(c1)C32C(O)C(C(CC2)C3)CN(C)C" 92Y InChI InChI 1.03 "InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1" 92Y InChIKey InChI 1.03 HGNFUCJMHJYHIN-QCEMKRCNSA-N 92Y SMILES_CANONICAL CACTVS 3.385 "CN(C)C[C@H]1[C@H]2CC[C@](C2)([C@H]1O)c3ccccc3" 92Y SMILES CACTVS 3.385 "CN(C)C[CH]1[CH]2CC[C](C2)([CH]1O)c3ccccc3" 92Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C[C@H]1[C@H]2CC[C@](C2)([C@H]1O)c3ccccc3" 92Y SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CC1C2CCC(C2)(C1O)c3ccccc3" # 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 92Y "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol" 92Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S},3~{R},4~{S})-3-[(dimethylamino)methyl]-1-phenyl-bicyclo[2.2.1]heptan-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 92Y "Create component" 2017-03-30 RCSB 92Y "Initial release" 2018-03-28 RCSB #