data_L31 # _chem_comp.id L31 _chem_comp.name "3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 320.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L31 _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 3K3B _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 L31 C1 C1 C 0 1 Y N N 23.564 24.966 21.839 -4.887 0.500 0.192 C1 L31 1 L31 C2 C2 C 0 1 Y N N 23.001 24.745 23.145 -3.857 -0.301 0.596 C2 L31 2 L31 C3 C3 C 0 1 Y N N 23.774 24.012 24.150 -2.581 -0.114 0.062 C3 L31 3 L31 C4 C4 C 0 1 Y N N 25.063 23.527 23.834 -2.362 0.900 -0.890 C4 L31 4 L31 C5 C5 C 0 1 Y N N 25.643 23.764 22.469 -3.426 1.704 -1.287 C5 L31 5 L31 C6 C6 C 0 1 Y N N 24.909 24.460 21.510 -4.677 1.500 -0.746 C6 L31 6 L31 C10 C10 C 0 1 N N N 22.772 25.729 20.767 -6.265 0.291 0.766 C10 L31 7 L31 C14 C14 C 0 1 Y N N 23.471 23.605 25.634 -1.288 -0.765 0.257 C14 L31 8 L31 C15 C15 C 0 1 Y N N 24.659 22.764 26.068 -0.402 -0.140 -0.543 C15 L31 9 L31 N16 N16 N 0 1 Y N N 25.636 22.811 25.023 -1.029 0.857 -1.235 N16 L31 10 L31 C18 C18 C 0 1 N N N 22.416 23.994 26.699 -0.967 -1.924 1.164 C18 L31 11 L31 C19 C19 C 0 1 N N N 22.655 23.473 28.164 0.552 -1.985 1.373 C19 L31 12 L31 N22 N22 N 0 1 N N N 23.439 22.210 28.226 1.219 -1.808 0.075 N22 L31 13 L31 C25 C25 C 0 1 N N R 24.629 22.036 27.419 1.060 -0.521 -0.625 C25 L31 14 L31 C26 C26 C 0 1 Y N N 25.869 22.455 28.225 1.903 0.533 0.044 C26 L31 15 L31 C28 C28 C 0 1 Y N N 26.590 21.483 28.921 2.938 1.132 -0.650 C28 L31 16 L31 C29 C29 C 0 1 Y N N 27.760 21.848 29.667 3.713 2.103 -0.033 C29 L31 17 L31 C30 C30 C 0 1 Y N N 28.208 23.250 29.699 3.448 2.470 1.278 C30 L31 18 L31 C31 C31 C 0 1 Y N N 27.472 24.252 28.983 2.413 1.869 1.967 C31 L31 19 L31 C32 C32 C 0 1 Y N N 26.333 23.896 28.259 1.637 0.905 1.348 C32 L31 20 L31 O37 O37 O 0 1 N N N 28.479 20.871 30.375 4.732 2.693 -0.713 O37 L31 21 L31 C39 C39 C 0 1 N N N 22.799 20.989 28.762 1.960 -2.798 -0.462 C39 L31 22 L31 O40 O40 O 0 1 N N N 23.323 19.939 28.596 2.158 -3.816 0.167 O40 L31 23 L31 C41 C41 C 0 1 N N N 21.447 21.008 29.440 2.543 -2.640 -1.843 C41 L31 24 L31 H2 H2 H 0 1 N N N 22.015 25.117 23.382 -4.029 -1.077 1.327 H2 L31 25 L31 H5 H5 H 0 1 N N N 26.630 23.395 22.230 -3.272 2.485 -2.016 H5 L31 26 L31 H6 H6 H 0 1 N N N 25.325 24.628 20.528 -5.501 2.125 -1.056 H6 L31 27 L31 H10 H10 H 0 1 N N N 22.168 25.020 20.182 -6.382 0.901 1.662 H10 L31 28 L31 H10A H10A H 0 0 N N N 22.110 26.461 21.252 -7.014 0.582 0.029 H10A L31 29 L31 H10B H10B H 0 0 N N N 23.471 26.253 20.099 -6.397 -0.760 1.022 H10B L31 30 L31 H18 H18 H 0 1 N N N 22.396 25.093 26.747 -1.462 -1.783 2.125 H18 L31 31 L31 H18A H18A H 0 0 N N N 21.453 23.582 26.364 -1.310 -2.852 0.707 H18A L31 32 L31 H19 H19 H 0 1 N N N 23.208 24.247 28.716 0.859 -1.190 2.053 H19 L31 33 L31 H19A H19A H 0 0 N N N 21.674 23.290 28.626 0.824 -2.953 1.794 H19A L31 34 L31 H25 H25 H 0 1 N N N 24.623 20.965 27.170 1.356 -0.627 -1.669 H25 L31 35 L31 H28 H28 H 0 1 N N N 26.266 20.453 28.898 3.142 0.844 -1.670 H28 L31 36 L31 H30 H30 H 0 1 N N N 29.089 23.524 30.260 4.051 3.226 1.760 H30 L31 37 L31 H31 H31 H 0 1 N N N 27.799 25.281 29.004 2.206 2.155 2.987 H31 L31 38 L31 H32 H32 H 0 1 N N N 25.780 24.652 27.721 0.826 0.439 1.887 H32 L31 39 L31 HO37 HO37 H 0 0 N N N 29.220 21.276 30.811 4.473 3.488 -1.197 HO37 L31 40 L31 H41 H41 H 0 1 N N N 21.146 19.979 29.687 3.557 -2.249 -1.767 H41 L31 41 L31 H41A H41A H 0 0 N N N 21.508 21.604 30.363 2.562 -3.609 -2.341 H41A L31 42 L31 H41B H41B H 0 0 N N N 20.704 21.455 28.763 1.929 -1.947 -2.419 H41B L31 43 L31 HN16 HN16 H 0 0 N N N 26.558 22.426 25.076 -0.599 1.446 -1.875 HN16 L31 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 L31 C10 C1 SING N N 1 L31 C6 C1 DOUB Y N 2 L31 C1 C2 SING Y N 3 L31 C2 C3 DOUB Y N 4 L31 C2 H2 SING N N 5 L31 C4 C3 SING Y N 6 L31 C3 C14 SING Y N 7 L31 C5 C4 DOUB Y N 8 L31 C4 N16 SING Y N 9 L31 C6 C5 SING Y N 10 L31 C5 H5 SING N N 11 L31 C6 H6 SING N N 12 L31 C10 H10 SING N N 13 L31 C10 H10A SING N N 14 L31 C10 H10B SING N N 15 L31 C14 C15 DOUB Y N 16 L31 C14 C18 SING N N 17 L31 N16 C15 SING Y N 18 L31 C15 C25 SING N N 19 L31 C18 C19 SING N N 20 L31 C18 H18 SING N N 21 L31 C18 H18A SING N N 22 L31 C19 N22 SING N N 23 L31 C19 H19 SING N N 24 L31 C19 H19A SING N N 25 L31 C25 N22 SING N N 26 L31 N22 C39 SING N N 27 L31 C25 C26 SING N N 28 L31 C25 H25 SING N N 29 L31 C26 C32 DOUB Y N 30 L31 C26 C28 SING Y N 31 L31 C28 C29 DOUB Y N 32 L31 C28 H28 SING N N 33 L31 C29 C30 SING Y N 34 L31 C29 O37 SING N N 35 L31 C31 C30 DOUB Y N 36 L31 C30 H30 SING N N 37 L31 C32 C31 SING Y N 38 L31 C31 H31 SING N N 39 L31 C32 H32 SING N N 40 L31 O37 HO37 SING N N 41 L31 O40 C39 DOUB N N 42 L31 C39 C41 SING N N 43 L31 C41 H41 SING N N 44 L31 C41 H41A SING N N 45 L31 C41 H41B SING N N 46 L31 N16 HN16 SING N N 47 # 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 L31 SMILES ACDLabs 11.02 "O=C(N4CCc2c1cc(ccc1nc2C4c3cccc(O)c3)C)C" L31 SMILES_CANONICAL CACTVS 3.352 "CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c4cccc(O)c4" L31 SMILES CACTVS 3.352 "CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[CH]1c4cccc(O)c4" L31 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)C(=O)C)c4cccc(c4)O" L31 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1)c3c([nH]2)C(N(CC3)C(=O)C)c4cccc(c4)O" L31 InChI InChI 1.03 "InChI=1S/C20H20N2O2/c1-12-6-7-18-17(10-12)16-8-9-22(13(2)23)20(19(16)21-18)14-4-3-5-15(24)11-14/h3-7,10-11,20-21,24H,8-9H2,1-2H3/t20-/m1/s1" L31 InChIKey InChI 1.03 ZNGGYWGHJZJJDR-HXUWFJFHSA-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 L31 "SYSTEMATIC NAME" ACDLabs 11.02 "1-[(1R)-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethanone" L31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[(1R)-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L31 "Create component" 2009-10-05 RCSB L31 "Modify aromatic_flag" 2011-06-04 RCSB L31 "Modify descriptor" 2011-06-04 RCSB #