data_3QC # _chem_comp.id 3QC _chem_comp.name "(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-23 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 324.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FME _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 3QC C1 C1 C 0 1 Y N N 22.967 81.593 47.963 1.017 -1.255 0.036 C1 3QC 1 3QC C2 C2 C 0 1 N N N 22.760 82.518 49.108 2.052 -0.266 0.498 C2 3QC 2 3QC C11 C11 C 0 1 Y N N 24.081 79.624 46.899 -1.164 -1.836 -0.750 C11 3QC 3 3QC C12 C12 C 0 1 Y N N 23.463 79.968 45.657 -0.818 -3.171 -0.758 C12 3QC 4 3QC C13 C13 C 0 1 Y N N 22.580 81.101 45.600 0.453 -3.555 -0.372 C13 3QC 5 3QC C14 C14 C 0 1 Y N N 22.332 81.916 46.744 1.366 -2.599 0.023 C14 3QC 6 3QC C19 C19 C 0 1 Y N N 26.409 79.224 50.591 -3.099 1.145 -0.731 C19 3QC 7 3QC C20 C20 C 0 1 Y N N 27.849 79.039 50.698 -4.410 1.221 -0.284 C20 3QC 8 3QC C21 C21 C 0 1 Y N N 28.767 79.717 49.795 -4.726 0.814 1.004 C21 3QC 9 3QC C22 C22 C 0 1 Y N N 28.313 80.612 48.777 -3.735 0.330 1.837 C22 3QC 10 3QC O28 O28 O 0 1 N N N 28.372 78.198 51.660 -5.383 1.697 -1.105 O28 3QC 11 3QC C33 C33 C 0 1 N N N 21.441 83.072 46.685 2.751 -3.016 0.442 C33 3QC 12 3QC N3 N3 N 0 1 N N N 23.585 82.270 50.263 1.603 1.100 0.206 N3 3QC 13 3QC C4 C4 C 0 1 N N N 23.652 80.846 50.557 0.201 1.430 0.511 C4 3QC 14 3QC C5 C5 C 0 1 N N R 24.476 80.312 49.384 -0.689 0.569 -0.383 C5 3QC 15 3QC C6 C6 C 0 1 Y N N 23.809 80.448 48.050 -0.245 -0.870 -0.356 C6 3QC 16 3QC C17 C17 C 0 1 Y N N 25.941 80.120 49.558 -2.113 0.656 0.104 C17 3QC 17 3QC C23 C23 C 0 1 Y N N 26.888 80.811 48.689 -2.430 0.251 1.387 C23 3QC 18 3QC C29 C29 C 0 1 N N N 21.860 81.432 44.346 0.840 -5.011 -0.383 C29 3QC 19 3QC C38 C38 C 0 1 N N N 24.024 83.237 51.119 2.439 2.014 -0.325 C38 3QC 20 3QC N39 N39 N 0 1 N N N 24.378 84.474 50.653 3.715 2.089 0.103 N39 3QC 21 3QC C40 C40 C 0 1 N N N 24.791 84.858 49.291 4.660 2.986 -0.567 C40 3QC 22 3QC C44 C44 C 0 1 N N N 24.354 85.528 51.664 4.157 1.274 1.237 C44 3QC 23 3QC O48 O48 O 0 1 N N N 24.101 82.991 52.320 2.042 2.771 -1.189 O48 3QC 24 3QC H21A 1H2 H 0 0 N N N 21.721 82.369 49.437 2.993 -0.457 -0.019 H21A 3QC 25 3QC H22A 2H2 H 0 0 N N N 22.982 83.536 48.755 2.202 -0.372 1.572 H22A 3QC 26 3QC H11 H11 H 0 1 N N N 24.735 78.768 46.973 -2.157 -1.538 -1.052 H11 3QC 27 3QC H12 H12 H 0 1 N N N 23.657 79.383 44.770 -1.539 -3.915 -1.064 H12 3QC 28 3QC H19 H19 H 0 1 N N N 25.723 78.716 51.252 -2.850 1.462 -1.733 H19 3QC 29 3QC H21 H21 H 0 1 N N N 29.827 79.538 49.897 -5.745 0.874 1.355 H21 3QC 30 3QC H22 H22 H 0 1 N N N 29.000 81.112 48.110 -3.981 0.013 2.840 H22 3QC 31 3QC H28 H28 H 0 1 N N N 28.492 77.331 51.292 -5.424 2.653 -0.964 H28 3QC 32 3QC H331 1H33 H 0 0 N N N 20.506 82.788 46.180 3.408 -3.023 -0.428 H331 3QC 33 3QC H332 2H33 H 0 0 N N N 21.929 83.883 46.124 3.135 -2.312 1.181 H332 3QC 34 3QC H333 3H33 H 0 0 N N N 21.217 83.415 47.706 2.714 -4.015 0.877 H333 3QC 35 3QC H41 1H4 H 0 1 N N N 22.664 80.371 50.652 -0.009 1.214 1.559 H41 3QC 36 3QC H42 2H4 H 0 1 N N N 24.137 80.648 51.524 0.018 2.485 0.308 H42 3QC 37 3QC H5 H5 H 0 1 N N N 24.474 79.212 49.409 -0.637 0.941 -1.406 H5 3QC 38 3QC H23 H23 H 0 1 N N N 26.506 81.499 47.950 -1.657 -0.127 2.040 H23 3QC 39 3QC H291 1H29 H 0 0 N N N 22.032 80.638 43.604 1.256 -5.269 -1.357 H291 3QC 40 3QC H292 2H29 H 0 0 N N N 22.232 82.389 43.952 1.585 -5.195 0.391 H292 3QC 41 3QC H293 3H29 H 0 0 N N N 20.783 81.514 44.552 -0.042 -5.623 -0.191 H293 3QC 42 3QC H401 1H40 H 0 0 N N N 25.458 84.086 48.879 5.635 2.912 -0.085 H401 3QC 43 3QC H402 2H40 H 0 0 N N N 25.322 85.821 49.327 4.750 2.703 -1.615 H402 3QC 44 3QC H403 3H40 H 0 0 N N N 23.902 84.954 48.651 4.298 4.012 -0.498 H403 3QC 45 3QC H441 1H44 H 0 0 N N N 23.450 86.141 51.533 3.346 1.188 1.960 H441 3QC 46 3QC H442 2H44 H 0 0 N N N 25.246 86.162 51.554 4.435 0.281 0.884 H442 3QC 47 3QC H443 3H44 H 0 0 N N N 24.348 85.075 52.666 5.018 1.746 1.710 H443 3QC 48 # 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 3QC C1 C2 SING N N 1 3QC C1 C14 SING Y N 2 3QC C1 C6 DOUB Y N 3 3QC C2 N3 SING N N 4 3QC C2 H21A SING N N 5 3QC C2 H22A SING N N 6 3QC C11 C12 DOUB Y N 7 3QC C11 C6 SING Y N 8 3QC C11 H11 SING N N 9 3QC C12 C13 SING Y N 10 3QC C12 H12 SING N N 11 3QC C13 C14 DOUB Y N 12 3QC C13 C29 SING N N 13 3QC C14 C33 SING N N 14 3QC C19 C20 SING Y N 15 3QC C19 C17 DOUB Y N 16 3QC C19 H19 SING N N 17 3QC C20 C21 DOUB Y N 18 3QC C20 O28 SING N N 19 3QC C21 C22 SING Y N 20 3QC C21 H21 SING N N 21 3QC C22 C23 DOUB Y N 22 3QC C22 H22 SING N N 23 3QC O28 H28 SING N N 24 3QC C33 H331 SING N N 25 3QC C33 H332 SING N N 26 3QC C33 H333 SING N N 27 3QC N3 C4 SING N N 28 3QC N3 C38 SING N N 29 3QC C4 C5 SING N N 30 3QC C4 H41 SING N N 31 3QC C4 H42 SING N N 32 3QC C5 C6 SING N N 33 3QC C5 C17 SING N N 34 3QC C5 H5 SING N N 35 3QC C17 C23 SING Y N 36 3QC C23 H23 SING N N 37 3QC C29 H291 SING N N 38 3QC C29 H292 SING N N 39 3QC C29 H293 SING N N 40 3QC C38 N39 SING N N 41 3QC C38 O48 DOUB N N 42 3QC N39 C40 SING N N 43 3QC N39 C44 SING N N 44 3QC C40 H401 SING N N 45 3QC C40 H402 SING N N 46 3QC C40 H403 SING N N 47 3QC C44 H441 SING N N 48 3QC C44 H442 SING N N 49 3QC C44 H443 SING N N 50 # 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 3QC SMILES ACDLabs 10.04 "O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2)C3" 3QC SMILES_CANONICAL CACTVS 3.341 "CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c3ccc(C)c(C)c3C1" 3QC SMILES CACTVS 3.341 "CN(C)C(=O)N1C[CH](c2cccc(O)c2)c3ccc(C)c(C)c3C1" 3QC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c3)O)C(=O)N(C)C" 3QC SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O)N(C)C" 3QC InChI InChI 1.03 "InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1" 3QC InChIKey InChI 1.03 HPVCRUIDFODATB-LJQANCHMSA-N # 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 3QC "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-carboxamide" 3QC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3QC "Create component" 2006-01-23 RCSB 3QC "Modify descriptor" 2011-06-04 RCSB #