data_IAP # _chem_comp.id IAP _chem_comp.name "4-IODO-ACETAMIDO PHENYLBORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 B I N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-10-29 _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 304.877 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IAP _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 N _chem_comp.pdbx_model_coordinates_db_code 1S6R _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 IAP B B B 0 1 N N N 13.259 27.144 24.086 0.571 0.271 5.477 B IAP 1 IAP O1 O1 O 0 1 N N N 12.067 27.941 23.883 -0.203 0.513 6.642 O1 IAP 2 IAP O2 O2 O 0 1 N N N 13.692 26.608 22.811 1.989 0.276 5.554 O2 IAP 3 IAP C1 C1 C 0 1 Y N N 14.067 29.112 25.577 -0.139 -0.002 4.105 C1 IAP 4 IAP C2 C2 C 0 1 Y N N 14.418 28.060 24.723 -1.531 -0.008 4.027 C2 IAP 5 IAP C3 C3 C 0 1 Y N N 15.760 27.798 24.430 -2.154 -0.249 2.820 C3 IAP 6 IAP C4 C4 C 0 1 Y N N 16.791 28.604 24.972 -1.402 -0.485 1.684 C4 IAP 7 IAP C5 C5 C 0 1 Y N N 16.400 29.659 25.807 -0.015 -0.481 1.752 C5 IAP 8 IAP C6 C6 C 0 1 Y N N 15.067 29.906 26.137 0.619 -0.234 2.960 C6 IAP 9 IAP N1 N1 N 0 1 N N N 18.120 28.462 24.761 0.742 -0.720 0.599 N1 IAP 10 IAP C7 C7 C 0 1 N N N 19.163 29.162 25.264 0.292 -0.305 -0.600 C7 IAP 11 IAP O3 O3 O 0 1 N N N 19.150 30.138 26.009 -0.718 0.361 -0.672 O3 IAP 12 IAP C8 C8 C 0 1 N N N 20.485 28.636 24.736 1.045 -0.669 -1.854 C8 IAP 13 IAP I I I 0 1 N N N 20.391 28.157 22.670 0.031 0.165 -3.571 I IAP 14 IAP HO11 1HO1 H 0 0 N N N 11.656 28.116 24.721 0.420 0.656 7.368 HO11 IAP 15 IAP HO21 1HO2 H 0 0 N N N 13.787 27.316 22.185 2.219 0.462 6.475 HO21 IAP 16 IAP H21 1H2 H 0 1 N N N 13.645 27.445 24.286 -2.121 0.176 4.913 H21 IAP 17 IAP H31 1H3 H 0 1 N N N 16.013 26.971 23.783 -3.233 -0.253 2.763 H31 IAP 18 IAP H41 1H4 H 0 1 N N N 17.831 28.414 24.752 -1.895 -0.673 0.742 H41 IAP 19 IAP H61 1H6 H 0 1 N N N 14.812 30.704 26.819 1.697 -0.230 3.014 H61 IAP 20 IAP HN11 1HN1 H 0 0 N N N 18.092 27.680 24.139 1.591 -1.184 0.665 HN11 IAP 21 IAP H81 1H8 H 0 1 N N N 20.728 27.715 25.287 2.057 -0.268 -1.800 H81 IAP 22 IAP H82 2H8 H 0 1 N N N 21.253 29.410 24.881 1.088 -1.754 -1.950 H82 IAP 23 # 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 IAP B O1 SING N N 1 IAP B O2 SING N N 2 IAP B C1 SING N N 3 IAP O1 HO11 SING N N 4 IAP O2 HO21 SING N N 5 IAP C1 C2 DOUB Y N 6 IAP C1 C6 SING Y N 7 IAP C2 C3 SING Y N 8 IAP C2 H21 SING N N 9 IAP C3 C4 DOUB Y N 10 IAP C3 H31 SING N N 11 IAP C4 C5 SING Y N 12 IAP C4 H41 SING N N 13 IAP C5 C6 DOUB Y N 14 IAP C5 N1 SING N N 15 IAP C6 H61 SING N N 16 IAP N1 C7 SING N N 17 IAP N1 HN11 SING N N 18 IAP C7 O3 DOUB N N 19 IAP C7 C8 SING N N 20 IAP C8 I SING N N 21 IAP C8 H81 SING N N 22 IAP C8 H82 SING N N 23 # 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 IAP SMILES ACDLabs 10.04 "ICC(=O)Nc1cc(B(O)O)ccc1" IAP SMILES_CANONICAL CACTVS 3.341 "OB(O)c1cccc(NC(=O)CI)c1" IAP SMILES CACTVS 3.341 "OB(O)c1cccc(NC(=O)CI)c1" IAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(c1cccc(c1)NC(=O)CI)(O)O" IAP SMILES "OpenEye OEToolkits" 1.5.0 "B(c1cccc(c1)NC(=O)CI)(O)O" IAP InChI InChI 1.03 "InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)" IAP InChIKey InChI 1.03 LMHXPDZPXBIIEX-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 IAP "SYSTEMATIC NAME" ACDLabs 10.04 "{3-[(iodoacetyl)amino]phenyl}boronic acid" IAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-(2-iodoethanoylamino)phenyl]boronic 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 IAP "Create component" 2001-10-29 RCSB IAP "Modify descriptor" 2011-06-04 RCSB #