data_TUC # _chem_comp.id TUC _chem_comp.name "(isoquinolin-5-yloxy)acetic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-11 _chem_comp.pdbx_modified_date 2012-01-13 _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 203.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TUC _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 1HPX _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 TUC C1 C1 C 0 1 Y N N 6.848 1.181 6.159 2.480 -2.208 -0.000 C1 TUC 1 TUC C2 C2 C 0 1 Y N N 6.303 2.017 7.116 1.255 -1.611 0.000 C2 TUC 2 TUC C3 C3 C 0 1 Y N N 6.886 3.273 7.363 1.190 -0.207 0.000 C3 TUC 3 TUC C4 C4 C 0 1 Y N N 7.991 3.592 6.613 2.407 0.522 0.000 C4 TUC 4 TUC C5 C5 C 0 1 Y N N 8.468 2.649 5.645 3.617 -0.190 -0.000 C5 TUC 5 TUC C6 C6 C 0 1 Y N N 6.352 4.170 8.347 -0.034 0.487 0.000 C6 TUC 6 TUC C7 C7 C 0 1 Y N N 7.000 5.388 8.521 -0.030 1.855 0.000 C7 TUC 7 TUC C8 C8 C 0 1 Y N N 8.109 5.715 7.774 1.167 2.567 -0.000 C8 TUC 8 TUC C9 C9 C 0 1 Y N N 8.629 4.846 6.816 2.369 1.926 -0.000 C9 TUC 9 TUC C10 C10 C 0 1 N N N 5.140 4.375 10.352 -2.409 0.581 0.000 C10 TUC 10 TUC C11 C11 C 0 1 N N N 4.067 3.683 11.106 -3.602 -0.339 -0.000 C11 TUC 11 TUC N1 N1 N 0 1 Y N N 7.907 1.459 5.427 3.602 -1.503 -0.001 N1 TUC 12 TUC O1 O1 O 0 1 N N N 5.235 3.791 9.082 -1.209 -0.194 0.000 O1 TUC 13 TUC O3 O3 O 0 1 N N N 3.327 4.297 11.852 -3.441 -1.537 -0.000 O3 TUC 14 TUC H1 H1 H 0 1 N N N 6.368 0.227 5.999 2.537 -3.287 0.004 H1 TUC 15 TUC H2 H2 H 0 1 N N N 5.431 1.706 7.673 0.353 -2.204 0.000 H2 TUC 16 TUC H5 H5 H 0 1 N N N 9.333 2.918 5.057 4.557 0.340 -0.001 H5 TUC 17 TUC H7 H7 H 0 1 N N N 6.627 6.088 9.254 -0.968 2.390 -0.000 H7 TUC 18 TUC H8 H8 H 0 1 N N N 8.589 6.669 7.934 1.142 3.647 -0.000 H8 TUC 19 TUC H9 H9 H 0 1 N N N 9.500 5.120 6.239 3.287 2.494 0.000 H9 TUC 20 TUC H101 H101 H 0 0 N N N 4.898 5.444 10.254 -2.435 1.210 -0.890 H101 TUC 21 TUC H102 H102 H 0 0 N N N 6.097 4.270 10.884 -2.435 1.210 0.890 H102 TUC 22 TUC OXT OXT O 0 1 N Y N 3.714 2.297 11.115 -4.844 0.171 -0.000 OXT TUC 23 TUC HXT HXT H 0 1 N Y N 2.979 2.161 11.702 -5.577 -0.458 -0.000 HXT TUC 24 # 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 TUC C1 C2 SING Y N 1 TUC C1 N1 DOUB Y N 2 TUC C1 H1 SING N N 3 TUC C2 C3 DOUB Y N 4 TUC C2 H2 SING N N 5 TUC C3 C4 SING Y N 6 TUC C3 C6 SING Y N 7 TUC C4 C5 DOUB Y N 8 TUC C4 C9 SING Y N 9 TUC C5 N1 SING Y N 10 TUC C5 H5 SING N N 11 TUC C6 C7 DOUB Y N 12 TUC C6 O1 SING N N 13 TUC C7 C8 SING Y N 14 TUC C7 H7 SING N N 15 TUC C8 C9 DOUB Y N 16 TUC C8 H8 SING N N 17 TUC C9 H9 SING N N 18 TUC C10 C11 SING N N 19 TUC C10 O1 SING N N 20 TUC C10 H101 SING N N 21 TUC C10 H102 SING N N 22 TUC C11 O3 DOUB N N 23 TUC C11 OXT SING N N 24 TUC OXT HXT SING N N 25 # 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 TUC SMILES ACDLabs 12.01 "O=C(O)COc1cccc2c1ccnc2" TUC SMILES_CANONICAL CACTVS 3.370 "OC(=O)COc1cccc2cnccc12" TUC SMILES CACTVS 3.370 "OC(=O)COc1cccc2cnccc12" TUC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2cnccc2c(c1)OCC(=O)O" TUC SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2cnccc2c(c1)OCC(=O)O" TUC InChI InChI 1.03 "InChI=1S/C11H9NO3/c13-11(14)7-15-10-3-1-2-8-6-12-5-4-9(8)10/h1-6H,7H2,(H,13,14)" TUC InChIKey InChI 1.03 LBTFJCUQNGDFML-UHFFFAOYSA-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 TUC "SYSTEMATIC NAME" ACDLabs 12.01 "(isoquinolin-5-yloxy)acetic acid" TUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-isoquinolin-5-yloxyethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TUC "Create component" 2010-11-11 RCSB TUC "Modify descriptor" 2011-06-04 RCSB #