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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b HPVCRUIDFODATB-LJQANCHMBB                                                                                                         
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                                                                                         
# 
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 
# 
