data_T8A # _chem_comp.id T8A _chem_comp.name "1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2024-09-27 _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 251.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T8A _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 5RFT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 T8A C10 C1 C 0 1 Y N N N N N 9.327 -4.689 25.319 0.565 3.285 0.698 C10 T8A 1 T8A C13 C2 C 0 1 N N S N N N 9.471 -2.429 22.248 0.222 -0.452 0.454 C13 T8A 2 T8A C15 C3 C 0 1 Y N N N N N 11.726 -1.288 22.210 2.527 -1.167 1.117 C15 T8A 3 T8A C17 C4 C 0 1 Y N N N N N 12.235 0.565 23.638 4.358 -1.065 -0.423 C17 T8A 4 T8A C20 C5 C 0 1 N N N N N N 8.360 -1.775 21.430 -0.622 -1.301 -0.495 C20 T8A 5 T8A C02 C6 C 0 1 N N N N N N 6.894 -3.269 20.009 -2.989 -1.676 0.084 C02 T8A 6 T8A C03 C7 C 0 1 N N N N N N 7.396 -2.641 18.739 -2.631 -3.036 0.625 C03 T8A 7 T8A C06 C8 C 0 1 N N N N N N 6.583 -3.099 22.435 -2.323 0.514 -0.810 C06 T8A 8 T8A C07 C9 C 0 1 Y N N N N N 7.566 -3.643 23.434 -1.284 1.457 -0.256 C07 T8A 9 T8A C08 C10 C 0 1 Y N N N N N 7.106 -4.475 24.456 -1.536 2.819 -0.339 C08 T8A 10 T8A C09 C11 C 0 1 Y N N N N N 7.982 -4.992 25.392 -0.618 3.732 0.141 C09 T8A 11 T8A C11 C12 C 0 1 Y N N N N N 9.798 -3.865 24.309 0.820 1.931 0.774 C11 T8A 12 T8A C12 C13 C 0 1 Y N N N N N 8.925 -3.322 23.357 -0.107 1.010 0.302 C12 T8A 13 T8A C14 C14 C 0 1 Y N N N N N 10.444 -1.376 22.738 1.681 -0.666 0.145 C14 T8A 14 T8A C16 C15 C 0 1 Y N N N N N 12.615 -0.327 22.661 3.866 -1.364 0.834 C16 T8A 15 T8A C18 C16 C 0 1 Y N N N N N 10.969 0.496 24.170 3.513 -0.559 -1.393 C18 T8A 16 T8A C19 C17 C 0 1 Y N N N N N 10.078 -0.468 23.724 2.174 -0.362 -1.110 C19 T8A 17 T8A N05 N1 N 0 1 N N N N N N 7.270 -2.725 21.198 -2.021 -0.858 -0.375 N05 T8A 18 T8A O01 O1 O 0 1 N N N N N N 6.158 -4.244 19.939 -4.147 -1.317 0.063 O01 T8A 19 T8A H101 H1 H 0 0 N N N N N N 10.012 -5.094 26.049 1.291 3.994 1.068 H101 T8A 20 T8A H131 H2 H 0 0 N N N N N N 10.028 -3.082 21.560 0.024 -0.759 1.481 H131 T8A 21 T8A H151 H3 H 0 0 N N N N N N 12.033 -1.978 21.438 2.143 -1.400 2.099 H151 T8A 22 T8A H171 H4 H 0 0 N N N N N N 12.929 1.316 23.985 5.403 -1.218 -0.644 H171 T8A 23 T8A H201 H5 H 0 0 N N N N N N 7.971 -0.904 21.978 -0.278 -1.162 -1.519 H201 T8A 24 T8A H202 H6 H 0 0 N N N N N N 8.767 -1.447 20.462 -0.543 -2.352 -0.218 H202 T8A 25 T8A H031 H7 H 0 0 N N N N N N 6.998 -3.192 17.874 -2.345 -2.948 1.673 H031 T8A 26 T8A H1 H8 H 0 1 N N N N N N 7.063 -1.594 18.691 -3.492 -3.699 0.538 H1 T8A 27 T8A H032 H9 H 0 0 N N N N N N 8.495 -2.677 18.722 -1.798 -3.447 0.054 H032 T8A 28 T8A H061 H10 H 0 0 N N N N N N 6.089 -2.212 22.858 -3.306 0.797 -0.435 H061 T8A 29 T8A H062 H11 H 0 0 N N N N N N 5.828 -3.868 22.213 -2.319 0.570 -1.899 H062 T8A 30 T8A H081 H12 H 0 0 N N N N N N 6.055 -4.717 24.516 -2.456 3.168 -0.784 H081 T8A 31 T8A H091 H13 H 0 0 N N N N N N 7.614 -5.633 26.180 -0.825 4.790 0.083 H091 T8A 32 T8A H111 H14 H 0 0 N N N N N N 10.853 -3.638 24.255 1.747 1.584 1.205 H111 T8A 33 T8A H161 H15 H 0 0 N N N N N N 13.610 -0.277 22.245 4.528 -1.750 1.595 H161 T8A 34 T8A H181 H16 H 0 0 N N N N N N 10.668 1.194 24.937 3.899 -0.317 -2.372 H181 T8A 35 T8A H191 H17 H 0 0 N N N N N N 9.086 -0.514 24.149 1.513 0.028 -1.870 H191 T8A 36 # 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 T8A O01 C02 DOUB N N 1 T8A C02 C03 SING N N 2 T8A C02 N05 SING N N 3 T8A N05 C06 SING N N 4 T8A C06 C07 SING N N 5 T8A C07 C08 DOUB Y N 6 T8A C08 C09 SING Y N 7 T8A C09 C10 DOUB Y N 8 T8A C10 C11 SING Y N 9 T8A C11 C12 DOUB Y N 10 T8A C12 C13 SING N N 11 T8A C14 C15 DOUB Y N 12 T8A C15 C16 SING Y N 13 T8A C16 C17 DOUB Y N 14 T8A C17 C18 SING Y N 15 T8A C18 C19 DOUB Y N 16 T8A C13 C14 SING N N 17 T8A C13 C20 SING N N 18 T8A N05 C20 SING N N 19 T8A C07 C12 SING Y N 20 T8A C14 C19 SING Y N 21 T8A C10 H101 SING N N 22 T8A C13 H131 SING N N 23 T8A C15 H151 SING N N 24 T8A C17 H171 SING N N 25 T8A C20 H201 SING N N 26 T8A C20 H202 SING N N 27 T8A C03 H031 SING N N 28 T8A C03 H1 SING N N 29 T8A C03 H032 SING N N 30 T8A C06 H061 SING N N 31 T8A C06 H062 SING N N 32 T8A C08 H081 SING N N 33 T8A C09 H091 SING N N 34 T8A C11 H111 SING N N 35 T8A C16 H161 SING N N 36 T8A C18 H181 SING N N 37 T8A C19 H191 SING N N 38 # 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 T8A SMILES ACDLabs 12.01 "c2cc3C(c1ccccc1)CN(C(C)=O)Cc3cc2" T8A InChI InChI 1.03 "InChI=1S/C17H17NO/c1-13(19)18-11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1" T8A InChIKey InChI 1.03 SORYMMAUHZPBJM-KRWDZBQOSA-N T8A SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1C[C@@H](c2ccccc2)c3ccccc3C1" T8A SMILES CACTVS 3.385 "CC(=O)N1C[CH](c2ccccc2)c3ccccc3C1" T8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2ccccc2[C@@H](C1)c3ccccc3" T8A SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2ccccc2C(C1)c3ccccc3" # 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 T8A "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one" T8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(4~{S})-4-phenyl-3,4-dihydro-1~{H}-isoquinolin-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 T8A "Create component" 2020-03-16 RCSB T8A "Initial release" 2020-03-25 RCSB T8A "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id T8A _pdbx_chem_comp_pcm.modified_residue_id CYS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Covalent chemical modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom C03 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #