data_U1T # _chem_comp.id U1T _chem_comp.name "5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-08 _chem_comp.pdbx_modified_date 2015-07-24 _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 318.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U1T _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 4UVU _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 U1T C13 C13 C 0 1 N N N -51.722 -42.897 24.545 -6.498 0.432 0.011 C13 U1T 1 U1T C14 C14 C 0 1 N N N -52.290 -42.509 25.875 -7.207 -0.573 -0.916 C14 U1T 2 U1T C15 C15 C 0 1 N N N -53.737 -42.938 25.564 -6.069 -1.385 -1.576 C15 U1T 3 U1T C16 C16 C 0 1 N N N -53.992 -42.424 24.137 -4.890 -1.194 -0.590 C16 U1T 4 U1T N2 N2 N 0 1 N N N -52.659 -42.299 23.598 -5.043 0.214 -0.145 N2 U1T 5 U1T C12 C12 C 0 1 N N N -52.505 -43.392 22.656 -4.337 0.446 1.122 C12 U1T 6 U1T C9 C9 C 0 1 Y N N -52.951 -43.237 21.325 -2.851 0.458 0.874 C9 U1T 7 U1T C10 C10 C 0 1 Y N N -54.169 -43.761 20.886 -2.213 1.647 0.567 C10 U1T 8 U1T C11 C11 C 0 1 Y N N -54.555 -43.681 19.552 -0.853 1.665 0.340 C11 U1T 9 U1T C8 C8 C 0 1 Y N N -52.091 -42.684 20.382 -2.129 -0.719 0.960 C8 U1T 10 U1T C7 C7 C 0 1 Y N N -52.479 -42.609 19.048 -0.768 -0.715 0.734 C7 U1T 11 U1T C6 C6 C 0 1 Y N N -53.733 -43.055 18.612 -0.119 0.480 0.419 C6 U1T 12 U1T C5 C5 C 0 1 N N N -53.988 -43.037 17.237 1.339 0.492 0.176 C5 U1T 13 U1T C4 C4 C 0 1 N N N -54.857 -43.985 16.681 2.028 -0.674 0.260 C4 U1T 14 U1T C3 C3 C 0 1 Y N N -55.044 -44.079 15.316 3.469 -0.673 0.021 C3 U1T 15 U1T C17 C17 C 0 1 Y N N -55.981 -45.002 14.789 4.229 -1.842 0.093 C17 U1T 16 U1T C21 C21 C 0 1 N N N -56.761 -45.867 15.615 3.570 -3.156 0.424 C21 U1T 17 U1T C18 C18 C 0 1 Y N N -56.140 -45.075 13.414 5.575 -1.789 -0.139 C18 U1T 18 U1T C19 C19 C 0 1 Y N N -55.371 -44.258 12.581 6.199 -0.586 -0.446 C19 U1T 19 U1T C20 C20 C 0 1 Y N N -54.457 -43.335 13.105 5.475 0.584 -0.524 C20 U1T 20 U1T C2 C2 C 0 1 Y N N -54.289 -43.227 14.468 4.100 0.555 -0.292 C2 U1T 21 U1T C1 C1 C 0 1 N N N -53.386 -42.291 15.018 3.277 1.768 -0.361 C1 U1T 22 U1T O1 O1 O 0 1 N N N -52.686 -41.512 14.347 3.786 2.841 -0.627 O1 U1T 23 U1T N1 N1 N 0 1 N N N -53.224 -42.254 16.372 1.952 1.682 -0.133 N1 U1T 24 U1T H131 H131 H 0 0 N N N -50.710 -42.486 24.413 -6.755 1.451 -0.279 H131 U1T 25 U1T H132 H132 H 0 0 N N N -51.691 -43.991 24.433 -6.791 0.253 1.046 H132 U1T 26 U1T H141 H141 H 0 0 N N N -51.848 -43.076 26.708 -7.855 -1.230 -0.337 H141 U1T 27 U1T H142 H142 H 0 0 N N N -52.200 -41.431 26.077 -7.784 -0.045 -1.675 H142 U1T 28 U1T H151 H151 H 0 0 N N N -53.836 -44.033 25.607 -6.342 -2.438 -1.653 H151 U1T 29 U1T H152 H152 H 0 0 N N N -54.440 -42.479 26.274 -5.823 -0.977 -2.556 H152 U1T 30 U1T H161 H161 H 0 0 N N N -54.588 -43.144 23.557 -4.981 -1.877 0.255 H161 U1T 31 U1T H162 H162 H 0 0 N N N -54.506 -41.451 24.152 -3.936 -1.336 -1.099 H162 U1T 32 U1T H121 H121 H 0 0 N N N -51.430 -43.622 22.608 -4.644 1.406 1.539 H121 U1T 33 U1T H122 H122 H 0 0 N N N -53.046 -44.253 23.075 -4.582 -0.350 1.825 H122 U1T 34 U1T H10 H10 H 0 1 N N N -54.826 -44.239 21.598 -2.782 2.563 0.506 H10 U1T 35 U1T H8 H8 H 0 1 N N N -51.123 -42.313 20.685 -2.632 -1.643 1.204 H8 U1T 36 U1T H11 H11 H 0 1 N N N -55.498 -44.106 19.241 -0.356 2.594 0.100 H11 U1T 37 U1T H7 H7 H 0 1 N N N -51.792 -42.194 18.326 -0.206 -1.635 0.801 H7 U1T 38 U1T H4 H4 H 0 1 N N N -55.393 -44.657 17.335 1.516 -1.593 0.501 H4 U1T 39 U1T H1 H1 H 0 1 N N N -52.533 -41.643 16.758 1.414 2.488 -0.184 H1 U1T 40 U1T H211 H211 H 0 0 N N N -57.706 -45.369 15.879 3.245 -3.642 -0.496 H211 U1T 41 U1T H212 H212 H 0 0 N N N -56.977 -46.798 15.070 4.280 -3.799 0.943 H212 U1T 42 U1T H213 H213 H 0 0 N N N -56.201 -46.101 16.533 2.706 -2.977 1.065 H213 U1T 43 U1T H18 H18 H 0 1 N N N -56.856 -45.762 12.988 6.162 -2.694 -0.083 H18 U1T 44 U1T H19 H19 H 0 1 N N N -55.484 -44.340 11.510 7.264 -0.567 -0.626 H19 U1T 45 U1T H20 H20 H 0 1 N N N -53.883 -42.707 12.440 5.968 1.514 -0.762 H20 U1T 46 # 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 U1T C13 C14 SING N N 1 U1T C13 N2 SING N N 2 U1T C14 C15 SING N N 3 U1T C15 C16 SING N N 4 U1T C16 N2 SING N N 5 U1T N2 C12 SING N N 6 U1T C12 C9 SING N N 7 U1T C9 C10 SING Y N 8 U1T C9 C8 DOUB Y N 9 U1T C10 C11 DOUB Y N 10 U1T C11 C6 SING Y N 11 U1T C8 C7 SING Y N 12 U1T C7 C6 DOUB Y N 13 U1T C6 C5 SING N N 14 U1T C5 C4 DOUB N N 15 U1T C5 N1 SING N N 16 U1T C4 C3 SING N N 17 U1T C3 C17 SING Y N 18 U1T C3 C2 DOUB Y N 19 U1T C17 C21 SING N N 20 U1T C17 C18 DOUB Y N 21 U1T C18 C19 SING Y N 22 U1T C19 C20 DOUB Y N 23 U1T C20 C2 SING Y N 24 U1T C2 C1 SING N N 25 U1T C1 O1 DOUB N N 26 U1T C1 N1 SING N N 27 U1T C13 H131 SING N N 28 U1T C13 H132 SING N N 29 U1T C14 H141 SING N N 30 U1T C14 H142 SING N N 31 U1T C15 H151 SING N N 32 U1T C15 H152 SING N N 33 U1T C16 H161 SING N N 34 U1T C16 H162 SING N N 35 U1T C12 H121 SING N N 36 U1T C12 H122 SING N N 37 U1T C10 H10 SING N N 38 U1T C8 H8 SING N N 39 U1T C11 H11 SING N N 40 U1T C7 H7 SING N N 41 U1T C4 H4 SING N N 42 U1T N1 H1 SING N N 43 U1T C21 H211 SING N N 44 U1T C21 H212 SING N N 45 U1T C21 H213 SING N N 46 U1T C18 H18 SING N N 47 U1T C19 H19 SING N N 48 U1T C20 H20 SING N N 49 # 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 U1T SMILES ACDLabs 12.01 "O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C" U1T InChI InChI 1.03 "InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)" U1T InChIKey InChI 1.03 INONXBKKVSBONG-UHFFFAOYSA-N U1T SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3" U1T SMILES CACTVS 3.385 "Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3" U1T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4" U1T SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4" # 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 U1T "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one" U1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-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 U1T "Create component" 2014-08-08 EBI U1T "Initial release" 2015-07-29 RCSB #