data_MT8 # _chem_comp.id MT8 _chem_comp.name "(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-05 _chem_comp.pdbx_modified_date 2013-05-17 _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 217.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MT8 _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 3ZLW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MT8 C1 C1 C 0 1 N N R -17.269 29.354 -3.035 -2.030 0.692 0.067 C1 MT8 1 MT8 O1 O1 O 0 1 N N N -16.855 29.596 -1.748 -2.565 0.937 -1.236 O1 MT8 2 MT8 C2 C2 C 0 1 N N N -18.494 30.236 -3.251 -1.263 1.928 0.536 C2 MT8 3 MT8 C3 C3 C 0 1 N N N -19.699 29.760 -2.449 -0.001 2.080 -0.323 C3 MT8 4 MT8 C6 C6 C 0 1 N N N -16.108 29.755 -3.959 -3.178 0.411 1.039 C6 MT8 5 MT8 N7 N7 N 0 1 N N N -20.102 28.391 -2.825 0.844 0.901 -0.094 N7 MT8 6 MT8 C8 C8 C 0 1 N N N -21.424 28.034 -2.880 2.164 1.056 0.109 C8 MT8 7 MT8 O8 O8 O 0 1 N N N -22.344 28.800 -2.595 2.662 2.155 -0.010 O8 MT8 8 MT8 C9 C9 C 0 1 N N N -21.733 26.623 -3.300 3.030 -0.115 0.483 C9 MT8 9 MT8 C10 C10 C 0 1 N N N -20.693 25.598 -2.940 2.557 -1.367 -0.252 C10 MT8 10 MT8 C11 C11 C 0 1 Y N N -19.278 26.068 -3.164 1.062 -1.501 -0.132 C11 MT8 11 MT8 C12 C12 C 0 1 Y N N -18.244 25.156 -3.383 0.493 -2.759 -0.085 C12 MT8 12 MT8 C13 C13 C 0 1 Y N N -16.928 25.580 -3.504 -0.880 -2.894 0.010 C13 MT8 13 MT8 C14 C14 C 0 1 Y N N -16.612 26.928 -3.395 -1.683 -1.771 0.056 C14 MT8 14 MT8 C15 C15 C 0 1 Y N N -18.976 27.445 -3.060 0.257 -0.369 -0.072 C15 MT8 15 MT8 C20 C20 C 0 1 Y N N -17.619 27.865 -3.168 -1.121 -0.507 0.013 C20 MT8 16 MT8 HO1 HO1 H 0 1 N N N -16.088 29.069 -1.557 -3.175 1.686 -1.276 HO1 MT8 17 MT8 H2 H2 H 0 1 N N N -18.249 31.263 -2.944 -1.890 2.812 0.425 H2 MT8 18 MT8 H2A H2A H 0 1 N N N -18.754 30.225 -4.320 -0.980 1.806 1.582 H2A MT8 19 MT8 H3 H3 H 0 1 N N N -19.443 29.775 -1.379 -0.277 2.137 -1.376 H3 MT8 20 MT8 H3A H3A H 0 1 N N N -20.542 30.443 -2.634 0.537 2.982 -0.032 H3A MT8 21 MT8 H6 H6 H 0 1 N N N -16.394 29.578 -5.006 -3.734 -0.464 0.702 H6 MT8 22 MT8 H6A H6A H 0 1 N N N -15.878 30.821 -3.817 -2.774 0.224 2.034 H6A MT8 23 MT8 H6B H6B H 0 1 N N N -15.220 29.153 -3.715 -3.844 1.273 1.073 H6B MT8 24 MT8 H9 H9 H 0 1 N N N -22.679 26.327 -2.824 4.064 0.097 0.208 H9 MT8 25 MT8 H9A H9A H 0 1 N N N -21.854 26.614 -4.393 2.970 -0.282 1.558 H9A MT8 26 MT8 H10 H10 H 0 1 N N N -20.810 25.343 -1.876 2.831 -1.294 -1.305 H10 MT8 27 MT8 H10A H10A H 0 0 N N N -20.862 24.701 -3.553 3.035 -2.245 0.184 H10A MT8 28 MT8 H12 H12 H 0 1 N N N -18.472 24.103 -3.460 1.120 -3.637 -0.123 H12 MT8 29 MT8 H13 H13 H 0 1 N N N -16.145 24.858 -3.684 -1.324 -3.878 0.049 H13 MT8 30 MT8 H14 H14 H 0 1 N N N -15.585 27.251 -3.486 -2.755 -1.881 0.125 H14 MT8 31 # 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 MT8 C1 O1 SING N N 1 MT8 C1 C2 SING N N 2 MT8 C1 C6 SING N N 3 MT8 C1 C20 SING N N 4 MT8 C2 C3 SING N N 5 MT8 C3 N7 SING N N 6 MT8 N7 C8 SING N N 7 MT8 N7 C15 SING N N 8 MT8 C8 O8 DOUB N N 9 MT8 C8 C9 SING N N 10 MT8 C9 C10 SING N N 11 MT8 C10 C11 SING N N 12 MT8 C11 C12 DOUB Y N 13 MT8 C11 C15 SING Y N 14 MT8 C12 C13 SING Y N 15 MT8 C13 C14 DOUB Y N 16 MT8 C14 C20 SING Y N 17 MT8 C15 C20 DOUB Y N 18 MT8 O1 HO1 SING N N 19 MT8 C2 H2 SING N N 20 MT8 C2 H2A SING N N 21 MT8 C3 H3 SING N N 22 MT8 C3 H3A SING N N 23 MT8 C6 H6 SING N N 24 MT8 C6 H6A SING N N 25 MT8 C6 H6B SING N N 26 MT8 C9 H9 SING N N 27 MT8 C9 H9A SING N N 28 MT8 C10 H10 SING N N 29 MT8 C10 H10A SING N N 30 MT8 C12 H12 SING N N 31 MT8 C13 H13 SING N N 32 MT8 C14 H14 SING N N 33 # 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 MT8 SMILES ACDLabs 12.01 "O=C3N2c1c(cccc1C(O)(CC2)C)CC3" MT8 InChI InChI 1.03 "InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1" MT8 InChIKey InChI 1.03 FHMNDLFMEHZYLO-CYBMUJFWSA-N MT8 SMILES_CANONICAL CACTVS 3.370 "C[C@@]1(O)CCN2C(=O)CCc3cccc1c23" MT8 SMILES CACTVS 3.370 "C[C]1(O)CCN2C(=O)CCc3cccc1c23" MT8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(CCN2c3c1cccc3CCC2=O)O" MT8 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCN2c3c1cccc3CCC2=O)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 MT8 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MT8 "Create component" 2013-02-05 EBI MT8 "Initial release" 2013-05-22 RCSB #