data_22T # _chem_comp.id 22T _chem_comp.name "7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 Cl N2 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 2014-09-05 _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 264.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 22T _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 3ZM4 _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 22T CL21 CL21 CL 0 0 N N N -19.019 25.290 -3.261 -0.264 -3.164 0.104 CL21 22T 1 22T C14 C14 C 0 1 Y N N -19.153 27.008 -3.044 0.371 -1.550 0.022 C14 22T 2 22T C13 C13 C 0 1 Y N N -20.410 27.566 -2.916 1.722 -1.353 0.068 C13 22T 3 22T C10 C10 C 0 1 Y N N -20.551 28.949 -2.810 2.235 -0.057 0.002 C10 22T 4 22T C11 C11 C 0 1 N N N -21.897 29.539 -2.760 3.676 0.209 0.048 C11 22T 5 22T O13 O13 O 0 1 N N N -22.918 28.877 -2.627 4.469 -0.710 0.145 O13 22T 6 22T N20 N20 N 0 1 N N N -21.936 30.928 -2.764 4.113 1.482 -0.020 N20 22T 7 22T C12 C12 C 0 1 N N N -20.821 31.706 -2.760 3.259 2.543 -0.129 C12 22T 8 22T C9 C9 C 0 1 Y N N -19.393 29.770 -2.813 1.353 1.044 -0.112 C9 22T 9 22T C8 C8 C 0 1 Y N N -18.133 29.177 -2.916 -0.022 0.825 -0.158 C8 22T 10 22T C7 C7 C 0 1 Y N N -18.005 27.800 -3.032 -0.505 -0.470 -0.095 C7 22T 11 22T O9 O9 O 0 1 N N N -16.808 27.127 -3.115 -1.844 -0.692 -0.145 O9 22T 12 22T C5 C5 C 0 1 N N S -15.542 27.873 -3.108 -2.681 0.442 -0.380 C5 22T 13 22T C6 C6 C 0 1 N N N -15.117 28.172 -4.580 -2.988 1.177 0.942 C6 22T 14 22T C15 C15 C 0 1 N N N -19.548 31.200 -2.769 1.926 2.390 -0.177 C15 22T 15 22T C4 C4 C 0 1 N N N -14.523 26.880 -2.582 -4.085 -0.004 -0.865 C4 22T 16 22T C3 C3 C 0 1 N N N -13.988 26.185 -3.856 -4.966 1.186 -0.412 C3 22T 17 22T N1 N1 N 0 1 N N N -14.097 27.173 -4.973 -4.398 1.603 0.888 N1 22T 18 22T H13 H13 H 0 1 N N N -21.283 26.931 -2.898 2.391 -2.197 0.156 H13 22T 19 22T H20 H20 H 0 1 N N N -22.829 31.378 -2.770 5.068 1.651 0.011 H20 22T 20 22T H12 H12 H 0 1 N N N -20.945 32.779 -2.749 3.671 3.540 -0.179 H12 22T 21 22T H15 H15 H 0 1 N N N -18.688 31.853 -2.744 1.282 3.253 -0.264 H15 22T 22 22T H8 H8 H 0 1 N N N -17.249 29.797 -2.905 -0.704 1.657 -0.244 H8 22T 23 22T H5 H5 H 0 1 N N N -15.584 28.790 -2.502 -2.219 1.118 -1.099 H5 22T 24 22T H61C H61C H 0 0 N N N -15.991 28.095 -5.244 -2.836 0.503 1.785 H61C 22T 25 22T H62C H62C H 0 0 N N N -14.693 29.185 -4.648 -2.341 2.049 1.040 H62C 22T 26 22T H41C H41C H 0 0 N N N -13.712 27.397 -2.049 -4.107 -0.115 -1.950 H41C 22T 27 22T H42C H42C H 0 0 N N N -14.998 26.151 -1.909 -4.393 -0.927 -0.374 H42C 22T 28 22T H1 H1 H 0 1 N N N -14.378 26.710 -5.813 -4.924 1.211 1.654 H1 22T 29 22T H31C H31C H 0 0 N N N -12.938 25.891 -3.713 -4.902 2.002 -1.133 H31C 22T 30 22T H32C H32C H 0 0 N N N -14.591 25.293 -4.081 -6.001 0.868 -0.289 H32C 22T 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 22T CL21 C14 SING N N 1 22T C14 C13 SING Y N 2 22T C14 C7 DOUB Y N 3 22T C13 C10 DOUB Y N 4 22T C10 C11 SING N N 5 22T C10 C9 SING Y N 6 22T C11 O13 DOUB N N 7 22T C11 N20 SING N N 8 22T N20 C12 SING N N 9 22T C12 C15 DOUB N N 10 22T C9 C8 DOUB Y N 11 22T C9 C15 SING N N 12 22T C8 C7 SING Y N 13 22T C7 O9 SING N N 14 22T O9 C5 SING N N 15 22T C5 C6 SING N N 16 22T C5 C4 SING N N 17 22T C6 N1 SING N N 18 22T C4 C3 SING N N 19 22T C3 N1 SING N N 20 22T C13 H13 SING N N 21 22T N20 H20 SING N N 22 22T C12 H12 SING N N 23 22T C15 H15 SING N N 24 22T C8 H8 SING N N 25 22T C5 H5 SING N N 26 22T C6 H61C SING N N 27 22T C6 H62C SING N N 28 22T C4 H41C SING N N 29 22T C4 H42C SING N N 30 22T N1 H1 SING N N 31 22T C3 H31C SING N N 32 22T C3 H32C 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 22T SMILES ACDLabs 12.01 "O=C3NC=Cc2cc(OC1CCNC1)c(Cl)cc23" 22T InChI InChI 1.03 "InChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1" 22T InChIKey InChI 1.03 CHDOJNHHXLLFJK-VIFPVBQESA-N 22T SMILES_CANONICAL CACTVS 3.385 "Clc1cc2C(=O)NC=Cc2cc1O[C@H]3CCNC3" 22T SMILES CACTVS 3.385 "Clc1cc2C(=O)NC=Cc2cc1O[CH]3CCNC3" 22T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c2c(cc(c1O[C@H]3CCNC3)Cl)C(=O)NC=C2" 22T SMILES "OpenEye OEToolkits" 1.9.2 "c1c2c(cc(c1OC3CCNC3)Cl)C(=O)NC=C2" # 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 22T "SYSTEMATIC NAME" ACDLabs 12.01 "7-chloro-6-[(3S)-pyrrolidin-3-yloxy]isoquinolin-1(2H)-one" 22T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-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 22T "Create component" 2013-02-05 EBI 22T "Initial release" 2013-05-22 RCSB 22T "Modify descriptor" 2014-09-05 RCSB #