data_O3M # _chem_comp.id O3M _chem_comp.name "4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-06 _chem_comp.pdbx_modified_date 2019-08-16 _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 239.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O3M _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 5QSX _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 O3M C4 C1 C 0 1 N N N -85.670 27.417 -110.461 0.852 1.785 -0.722 C4 O3M 1 O3M C5 C2 C 0 1 N N N -86.984 29.282 -111.081 -1.493 2.239 -0.308 C5 O3M 2 O3M C6 C3 C 0 1 N N N -86.897 30.691 -111.788 -2.651 1.807 0.593 C6 O3M 3 O3M C7 C4 C 0 1 Y N N -86.243 31.610 -110.812 -2.985 0.359 0.342 C7 O3M 4 O3M C8 C5 C 0 1 Y N N -86.403 32.991 -110.950 -4.208 -0.124 0.782 C8 O3M 5 O3M C10 C6 C 0 1 Y N N -85.238 33.395 -108.968 -3.672 -2.291 -0.074 C10 O3M 6 O3M C13 C7 C 0 1 N N N -85.221 29.655 -109.561 -0.772 -0.005 -0.813 C13 O3M 7 O3M C15 C8 C 0 1 Y N N -86.680 25.872 -113.706 3.374 -1.020 -0.837 C15 O3M 8 O3M N N1 N 0 1 N N N -85.617 28.869 -110.758 -0.403 1.259 -0.169 N O3M 9 O3M C C9 C 0 1 Y N N -85.515 25.257 -114.118 4.080 -0.806 0.338 C O3M 10 O3M O O1 O 0 1 N N N -85.416 24.640 -115.368 5.106 -1.631 0.676 O O3M 11 O3M C1 C10 C 0 1 Y N N -84.342 25.340 -113.302 3.737 0.252 1.168 C1 O3M 12 O3M C11 C11 C 0 1 Y N N -85.021 32.009 -108.816 -2.455 -1.811 -0.513 C11 O3M 13 O3M C12 C12 C 0 1 Y N N -85.528 31.103 -109.750 -2.108 -0.484 -0.308 C12 O3M 14 O3M C14 C13 C 0 1 Y N N -86.699 26.603 -112.493 2.332 -0.180 -1.178 C14 O3M 15 O3M C2 C14 C 0 1 Y N N -84.408 26.094 -112.094 2.694 1.089 0.822 C2 O3M 16 O3M C3 C15 C 0 1 Y N N -85.585 26.700 -111.723 1.989 0.870 -0.347 C3 O3M 17 O3M C9 C16 C 0 1 Y N N -85.895 33.882 -110.049 -4.552 -1.445 0.576 C9 O3M 18 O3M H1 H1 H 0 1 N N N -86.616 27.173 -109.955 0.774 1.842 -1.808 H1 O3M 19 O3M H2 H2 H 0 1 N N N -84.826 27.137 -109.814 1.038 2.781 -0.318 H2 O3M 20 O3M H3 H3 H 0 1 N N N -87.581 29.360 -110.160 -1.827 2.270 -1.344 H3 O3M 21 O3M H4 H4 H 0 1 N N N -87.448 28.550 -111.758 -1.139 3.225 -0.007 H4 O3M 22 O3M H5 H5 H 0 1 N N N -86.295 30.620 -112.706 -2.365 1.937 1.637 H5 O3M 23 O3M H6 H6 H 0 1 N N N -87.905 31.055 -112.037 -3.525 2.422 0.379 H6 O3M 24 O3M H7 H7 H 0 1 N N N -86.949 33.368 -111.802 -4.894 0.537 1.290 H7 O3M 25 O3M H8 H8 H 0 1 N N N -84.876 34.077 -108.213 -3.937 -3.325 -0.237 H8 O3M 26 O3M H9 H9 H 0 1 N N N -85.773 29.281 -108.686 -0.826 0.142 -1.891 H9 O3M 27 O3M H10 H10 H 0 1 N N N -84.141 29.535 -109.392 -0.014 -0.757 -0.590 H10 O3M 28 O3M H11 H11 H 0 1 N N N -87.574 25.796 -114.307 3.642 -1.840 -1.486 H11 O3M 29 O3M H13 H13 H 0 1 N N N -84.545 24.275 -115.473 5.966 -1.346 0.340 H13 O3M 30 O3M H14 H14 H 0 1 N N N -83.429 24.843 -113.595 4.284 0.420 2.083 H14 O3M 31 O3M H15 H15 H 0 1 N N N -84.458 31.645 -107.969 -1.768 -2.473 -1.019 H15 O3M 32 O3M H16 H16 H 0 1 N N N -87.610 27.089 -112.177 1.785 -0.344 -2.095 H16 O3M 33 O3M H17 H17 H 0 1 N N N -83.532 26.189 -111.469 2.426 1.913 1.467 H17 O3M 34 O3M H18 H18 H 0 1 N N N -86.013 34.946 -110.194 -5.505 -1.816 0.921 H18 O3M 35 # # 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 O3M O C SING N N 1 O3M C C15 DOUB Y N 2 O3M C C1 SING Y N 3 O3M C15 C14 SING Y N 4 O3M C1 C2 DOUB Y N 5 O3M C14 C3 DOUB Y N 6 O3M C2 C3 SING Y N 7 O3M C6 C5 SING N N 8 O3M C6 C7 SING N N 9 O3M C3 C4 SING N N 10 O3M C5 N SING N N 11 O3M C8 C7 DOUB Y N 12 O3M C8 C9 SING Y N 13 O3M C7 C12 SING Y N 14 O3M N C4 SING N N 15 O3M N C13 SING N N 16 O3M C9 C10 DOUB Y N 17 O3M C12 C13 SING N N 18 O3M C12 C11 DOUB Y N 19 O3M C10 C11 SING Y N 20 O3M C4 H1 SING N N 21 O3M C4 H2 SING N N 22 O3M C5 H3 SING N N 23 O3M C5 H4 SING N N 24 O3M C6 H5 SING N N 25 O3M C6 H6 SING N N 26 O3M C8 H7 SING N N 27 O3M C10 H8 SING N N 28 O3M C13 H9 SING N N 29 O3M C13 H10 SING N N 30 O3M C15 H11 SING N N 31 O3M O H13 SING N N 32 O3M C1 H14 SING N N 33 O3M C11 H15 SING N N 34 O3M C14 H16 SING N N 35 O3M C2 H17 SING N N 36 O3M C9 H18 SING N N 37 # # 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 O3M SMILES ACDLabs 12.01 "C(N1CCc2c(C1)cccc2)c3ccc(cc3)O" O3M InChI InChI 1.03 "InChI=1S/C16H17NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h1-8,18H,9-12H2" O3M InChIKey InChI 1.03 INQGOEXXFRCTEG-UHFFFAOYSA-N O3M SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(CN2CCc3ccccc3C2)cc1" O3M SMILES CACTVS 3.385 "Oc1ccc(CN2CCc3ccccc3C2)cc1" O3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)O" O3M SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)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 O3M "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol" O3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3,4-dihydro-1~{H}-isoquinolin-2-ylmethyl)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 O3M "Create component" 2019-06-06 RCSB O3M "Initial release" 2019-08-21 RCSB ##