data_S36 # _chem_comp.id S36 _chem_comp.name "3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-06-13 _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 311.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S36 _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 4L93 _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 S36 C01 C01 C 0 1 Y N N 4.721 -11.508 -1.272 2.821 1.115 -1.557 C01 S36 1 S36 C02 C02 C 0 1 Y N N 3.458 -11.948 -1.700 3.345 -0.053 -1.024 C02 S36 2 S36 C03 C03 C 0 1 Y N N 2.320 -11.758 -0.881 2.756 -0.642 0.091 C03 S36 3 S36 C04 C04 C 0 1 Y N N 2.461 -11.146 0.356 1.650 -0.069 0.674 C04 S36 4 S36 C05 C05 C 0 1 Y N N 3.743 -10.705 0.778 1.113 1.110 0.146 C05 S36 5 S36 C06 C06 C 0 1 Y N N 4.860 -10.881 -0.020 1.707 1.702 -0.979 C06 S36 6 S36 C07 C07 C 0 1 N N N 3.898 -10.035 2.086 -0.071 1.727 0.767 C07 S36 7 S36 N08 N08 N 0 1 N N N 3.256 -8.755 2.388 -1.168 0.983 1.013 N08 S36 8 S36 O09 O09 O 0 1 N N N 4.548 -10.568 2.968 -0.059 2.908 1.058 O09 S36 9 S36 O10 O10 O 0 1 N N N 6.072 -10.478 0.428 1.197 2.848 -1.495 O10 S36 10 S36 O11 O11 O 0 1 N N N 3.337 -12.515 -2.933 4.436 -0.626 -1.594 O11 S36 11 S36 C12 C12 C 0 1 N N N 0.958 -12.296 -1.273 3.333 -1.912 0.663 C12 S36 12 S36 C13 C13 C 0 1 N N N 0.806 -13.695 -0.794 3.760 -1.671 2.112 C13 S36 13 S36 C14 C14 C 0 1 N N N -0.173 -11.447 -0.821 2.275 -3.016 0.619 C14 S36 14 S36 C15 C15 C 0 1 N N N 3.529 -8.269 3.697 -2.399 1.588 1.548 C15 S36 15 S36 C16 C16 C 0 1 N N N 2.864 -7.012 4.104 -3.494 1.435 0.494 C16 S36 16 S36 C17 C17 C 0 1 Y N N 2.966 -6.001 3.016 -3.532 0.028 -0.040 C17 S36 17 S36 C18 C18 C 0 1 Y N N 2.888 -6.462 1.634 -2.470 -0.841 0.068 C18 S36 18 S36 C19 C19 C 0 1 N N N 2.705 -7.930 1.349 -1.185 -0.460 0.753 C19 S36 19 S36 C20 C20 C 0 1 Y N N 3.118 -4.634 3.343 -4.696 -0.390 -0.674 C20 S36 20 S36 C21 C21 C 0 1 Y N N 3.192 -3.687 2.288 -4.793 -1.662 -1.197 C21 S36 21 S36 C22 C22 C 0 1 Y N N 3.111 -4.136 0.904 -3.723 -2.532 -1.092 C22 S36 22 S36 C23 C23 C 0 1 Y N N 2.960 -5.512 0.585 -2.566 -2.120 -0.463 C23 S36 23 S36 H1 H1 H 0 1 N N N 5.585 -11.651 -1.904 3.284 1.570 -2.420 H1 S36 24 S36 H2 H2 H 0 1 N N N 1.601 -11.006 0.994 1.196 -0.528 1.540 H2 S36 25 S36 H3 H3 H 0 1 N N N 6.039 -10.361 1.370 0.524 2.707 -2.175 H3 S36 26 S36 H4 H4 H 0 1 N N N 2.431 -12.761 -3.082 5.277 -0.316 -1.231 H4 S36 27 S36 H5 H5 H 0 1 N N N 0.928 -12.322 -2.372 4.199 -2.214 0.074 H5 S36 28 S36 H6 H6 H 0 1 N N N -0.184 -14.076 -1.083 2.894 -1.368 2.701 H6 S36 29 S36 H7 H7 H 0 1 N N N 1.587 -14.324 -1.246 4.177 -2.590 2.525 H7 S36 30 S36 H8 H8 H 0 1 N N N 0.903 -13.720 0.301 4.513 -0.884 2.143 H8 S36 31 S36 H9 H9 H 0 1 N N N -1.123 -11.900 -1.141 1.409 -2.714 1.208 H9 S36 32 S36 H10 H10 H 0 1 N N N -0.156 -11.367 0.276 1.971 -3.188 -0.413 H10 S36 33 S36 H11 H11 H 0 1 N N N -0.078 -10.444 -1.263 2.692 -3.935 1.032 H11 S36 34 S36 H12 H12 H 0 1 N N N 3.225 -9.050 4.410 -2.694 1.075 2.464 H12 S36 35 S36 H13 H13 H 0 1 N N N 4.615 -8.108 3.770 -2.231 2.645 1.755 H13 S36 36 S36 H14 H14 H 0 1 N N N 3.350 -6.621 5.010 -4.458 1.675 0.942 H14 S36 37 S36 H15 H15 H 0 1 N N N 1.803 -7.214 4.314 -3.299 2.125 -0.328 H15 S36 38 S36 H16 H16 H 0 1 N N N 1.629 -8.143 1.260 -0.342 -0.727 0.116 H16 S36 39 S36 H17 H17 H 0 1 N N N 3.206 -8.172 0.400 -1.106 -0.994 1.700 H17 S36 40 S36 H18 H18 H 0 1 N N N 3.177 -4.317 4.374 -5.532 0.289 -0.760 H18 S36 41 S36 H19 H19 H 0 1 N N N 3.308 -2.637 2.511 -5.702 -1.979 -1.686 H19 S36 42 S36 H20 H20 H 0 1 N N N 3.167 -3.410 0.107 -3.792 -3.528 -1.503 H20 S36 43 S36 H21 H21 H 0 1 N N N 2.901 -5.830 -0.445 -1.729 -2.798 -0.383 H21 S36 44 # 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 S36 O11 C02 SING N N 1 S36 C02 C01 DOUB Y N 2 S36 C02 C03 SING Y N 3 S36 C12 C03 SING N N 4 S36 C12 C14 SING N N 5 S36 C12 C13 SING N N 6 S36 C01 C06 SING Y N 7 S36 C03 C04 DOUB Y N 8 S36 C06 O10 SING N N 9 S36 C06 C05 DOUB Y N 10 S36 C04 C05 SING Y N 11 S36 C23 C22 DOUB Y N 12 S36 C23 C18 SING Y N 13 S36 C05 C07 SING N N 14 S36 C22 C21 SING Y N 15 S36 C19 C18 SING N N 16 S36 C19 N08 SING N N 17 S36 C18 C17 DOUB Y N 18 S36 C07 N08 SING N N 19 S36 C07 O09 DOUB N N 20 S36 C21 C20 DOUB Y N 21 S36 N08 C15 SING N N 22 S36 C17 C20 SING Y N 23 S36 C17 C16 SING N N 24 S36 C15 C16 SING N N 25 S36 C01 H1 SING N N 26 S36 C04 H2 SING N N 27 S36 O10 H3 SING N N 28 S36 O11 H4 SING N N 29 S36 C12 H5 SING N N 30 S36 C13 H6 SING N N 31 S36 C13 H7 SING N N 32 S36 C13 H8 SING N N 33 S36 C14 H9 SING N N 34 S36 C14 H10 SING N N 35 S36 C14 H11 SING N N 36 S36 C15 H12 SING N N 37 S36 C15 H13 SING N N 38 S36 C16 H14 SING N N 39 S36 C16 H15 SING N N 40 S36 C19 H16 SING N N 41 S36 C19 H17 SING N N 42 S36 C20 H18 SING N N 43 S36 C21 H19 SING N N 44 S36 C22 H20 SING N N 45 S36 C23 H21 SING N N 46 # 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 S36 SMILES ACDLabs 12.01 "O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2c(cccc2)CC3" S36 InChI InChI 1.03 "InChI=1S/C19H21NO3/c1-12(2)15-9-16(18(22)10-17(15)21)19(23)20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10,12,21-22H,7-8,11H2,1-2H3" S36 InChIKey InChI 1.03 ZBQGGHXOKIRSAH-UHFFFAOYSA-N S36 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2" S36 SMILES CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2" S36 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2" S36 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2" # 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 S36 "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone" S36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S36 "Create component" 2013-06-24 PDBJ S36 "Initial release" 2014-06-18 RCSB #