data_4HG # _chem_comp.id 4HG _chem_comp.name "N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 I N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 372.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2G19 _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 4HG C1 C1 C 0 1 Y N N 6.402 47.732 23.948 -2.638 -2.970 0.014 C1 4HG 1 4HG C2 C2 C 0 1 Y N N 5.605 48.926 24.148 -3.232 -1.712 0.009 C2 4HG 2 4HG C3 C3 C 0 1 Y N N 4.348 48.772 24.866 -2.476 -0.576 0.005 C3 4HG 3 4HG C4 C4 C 0 1 Y N N 5.894 46.467 24.465 -1.280 -3.105 0.015 C4 4HG 4 4HG C5 C5 C 0 1 Y N N 4.620 46.347 25.178 -0.474 -1.960 0.010 C5 4HG 5 4HG C6 C6 C 0 1 Y N N 3.801 47.537 25.405 -1.077 -0.677 0.005 C6 4HG 6 4HG C7 C7 C 0 1 Y N N 2.561 47.422 26.170 -0.251 0.464 0.001 C7 4HG 7 4HG N1 N1 N 0 1 Y N N 2.123 46.191 26.702 1.051 0.339 0.003 N1 4HG 8 4HG C8 C8 C 0 1 Y N N 2.909 45.036 26.474 1.663 -0.849 0.007 C8 4HG 9 4HG C9 C9 C 0 1 Y N N 4.152 45.073 25.705 0.937 -2.037 0.005 C9 4HG 10 4HG I1 I1 I 0 1 N N N 3.255 50.452 25.281 -3.398 1.305 -0.003 I1 4HG 11 4HG O1 O1 O 0 1 N N N 4.832 43.935 25.524 1.567 -3.236 0.004 O1 4HG 12 4HG C10 C10 C 0 1 N N N 2.322 43.788 27.058 3.137 -0.903 0.008 C10 4HG 13 4HG C11 C11 C 0 1 N N N 2.019 41.436 26.967 5.317 0.185 0.005 C11 4HG 14 4HG C12 C12 C 0 1 N N N 2.639 40.204 26.313 5.871 1.587 0.000 C12 4HG 15 4HG O2 O2 O 0 1 N N N 2.223 39.085 26.655 5.120 2.533 -0.004 O2 4HG 16 4HG O3 O3 O 0 1 N N N 1.408 43.881 27.875 3.706 -1.978 0.012 O3 4HG 17 4HG O4 O4 O 0 1 N N N 3.593 40.351 25.512 7.199 1.784 0.000 O4 4HG 18 4HG N2 N2 N 0 1 N N N 2.775 42.591 26.678 3.853 0.239 0.004 N2 4HG 19 4HG H1 H1 H 0 1 N N N 7.348 47.778 23.429 -3.260 -3.853 0.018 H1 4HG 20 4HG H2 H2 H 0 1 N N N 5.930 49.888 23.780 -4.309 -1.633 0.009 H2 4HG 21 4HG H4 H4 H 0 1 N N N 6.485 45.576 24.315 -0.831 -4.087 0.019 H4 4HG 22 4HG H7 H7 H 0 1 N N N 1.962 48.306 26.333 -0.695 1.448 -0.002 H7 4HG 23 4HG HO1 HO1 H 0 1 N N N 4.993 43.806 24.597 1.694 -3.484 -0.922 HO1 4HG 24 4HG H111 1H11 H 0 0 N N N 0.997 41.571 26.582 5.662 -0.345 -0.883 H111 4HG 25 4HG H112 2H11 H 0 0 N N N 2.004 41.287 28.057 5.661 -0.338 0.897 H112 4HG 26 4HG HO2 HO2 H 0 1 N N N 2.733 38.411 26.222 ? ? ? HO2 4HG 27 4HG HN2 HN2 H 0 1 N N N 3.645 42.514 26.191 3.399 1.096 0.001 HN2 4HG 28 # 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 4HG C1 C2 DOUB Y N 1 4HG C1 C4 SING Y N 2 4HG C1 H1 SING N N 3 4HG C2 C3 SING Y N 4 4HG C2 H2 SING N N 5 4HG C3 C6 DOUB Y N 6 4HG C3 I1 SING N N 7 4HG C4 C5 DOUB Y N 8 4HG C4 H4 SING N N 9 4HG C5 C6 SING Y N 10 4HG C5 C9 SING Y N 11 4HG C6 C7 SING Y N 12 4HG C7 N1 DOUB Y N 13 4HG C7 H7 SING N N 14 4HG N1 C8 SING Y N 15 4HG C8 C9 DOUB Y N 16 4HG C8 C10 SING N N 17 4HG C9 O1 SING N N 18 4HG O1 HO1 SING N N 19 4HG C10 O3 DOUB N N 20 4HG C10 N2 SING N N 21 4HG C11 C12 SING N N 22 4HG C11 N2 SING N N 23 4HG C11 H111 SING N N 24 4HG C11 H112 SING N N 25 4HG C12 O2 SING N N 26 4HG C12 O4 DOUB N N 27 4HG O2 HO2 SING N N 28 4HG N2 HN2 SING N N 29 # 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 4HG SMILES ACDLabs 10.04 "O=C(O)CNC(=O)c2ncc1c(I)cccc1c2O" 4HG SMILES_CANONICAL CACTVS 3.341 "OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O" 4HG SMILES CACTVS 3.341 "OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O" 4HG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cnc(c2O)C(=O)NCC(=O)O)c(c1)I" 4HG SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cnc(c2O)C(=O)NCC(=O)O)c(c1)I" 4HG InChI InChI 1.03 "InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)" 4HG InChIKey InChI 1.03 FUMNLXHPILGSLC-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 4HG "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine" 4HG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4-hydroxy-8-iodo-isoquinolin-3-yl)carbonylamino]ethanoic 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 4HG "Create component" 2006-02-22 RCSB 4HG "Modify descriptor" 2011-06-04 RCSB #