data_IPP # _chem_comp.id IPP _chem_comp.name "(P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 I N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 339.067 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IPP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 IPP P P P 0 1 N N S 1.013 0.363 24.308 -0.428 -0.296 -4.713 P IPP 1 IPP O1P O1P O 0 1 N N N -0.353 -0.125 24.905 -0.381 0.435 -6.166 O1P IPP 2 IPP O2P O2P O 0 1 N N N 1.376 1.533 25.283 0.224 -1.653 -4.798 O2P IPP 3 IPP C C C 0 1 N N N 2.207 -0.610 24.477 0.609 0.833 -3.771 C IPP 4 IPP N N N 0 1 N N N 3.540 -0.281 24.733 0.422 0.484 -2.382 N IPP 5 IPP C1 C1 C 0 1 N N N 4.488 0.120 23.936 1.212 -0.455 -1.738 C1 IPP 6 IPP O1 O1 O 0 1 N N N 4.606 -0.358 22.755 2.134 -1.081 -2.257 O1 IPP 7 IPP C2 C2 C 0 1 N N N 5.771 0.533 24.003 0.806 -0.681 -0.298 C2 IPP 8 IPP "C1'" "C1'" C 0 1 Y N N 6.942 -0.121 24.715 0.379 -2.106 -0.067 "C1'" IPP 9 IPP "C2'" "C2'" C 0 1 Y N N 8.259 0.249 24.456 -0.954 -2.456 -0.236 "C2'" IPP 10 IPP "C3'" "C3'" C 0 1 Y N N 9.325 -0.343 25.133 -1.350 -3.776 -0.021 "C3'" IPP 11 IPP "C4'" "C4'" C 0 1 Y N N 9.047 -1.325 26.087 -0.409 -4.733 0.360 "C4'" IPP 12 IPP I I I 0 1 N N N 10.708 -2.128 27.082 -0.999 -6.699 0.681 I IPP 13 IPP "C5'" "C5'" C 0 1 Y N N 7.744 -1.704 26.373 0.927 -4.370 0.527 "C5'" IPP 14 IPP "C6'" "C6'" C 0 1 Y N N 6.684 -1.114 25.666 1.323 -3.050 0.312 "C6'" IPP 15 IPP H H H 0 1 N N N 0.849 0.603 22.918 -1.791 -0.182 -4.369 H IPP 16 IPP HOP1 1HOP H 0 0 N N N -0.573 -0.834 24.313 -1.216 0.791 -6.540 HOP1 IPP 17 IPP H1 1H H 0 1 N N N 1.908 -1.323 25.279 1.660 0.715 -4.047 H1 IPP 18 IPP H2 2H H 0 1 N N N 2.218 -1.242 23.558 0.302 1.872 -3.914 H2 IPP 19 IPP HN HN H 0 1 N N N 3.889 -0.346 25.689 -0.346 0.923 -1.884 HN IPP 20 IPP H21 1H2 H 0 1 N N N 6.098 0.660 22.944 1.662 -0.426 0.338 H21 IPP 21 IPP H22 2H2 H 0 1 N N N 5.728 1.575 24.395 0.000 0.000 0.000 H22 IPP 22 IPP "H2'" "H2'" H 0 1 N N N 8.461 1.026 23.699 -1.694 -1.717 -0.530 "H2'" IPP 23 IPP "H3'" "H3'" H 0 1 N N N 10.364 -0.041 24.918 -2.396 -4.037 -0.155 "H3'" IPP 24 IPP "H5'" "H5'" H 0 1 N N N 7.553 -2.462 27.150 1.677 -5.100 0.824 "H5'" IPP 25 IPP "H6'" "H6'" H 0 1 N N N 5.645 -1.431 25.858 2.367 -2.776 0.443 "H6'" IPP 26 # 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 IPP P O1P SING N N 1 IPP P O2P DOUB N N 2 IPP P C SING N N 3 IPP P H SING N N 4 IPP O1P HOP1 SING N N 5 IPP C N SING N N 6 IPP C H1 SING N N 7 IPP C H2 SING N N 8 IPP N C1 SING N N 9 IPP N HN SING N N 10 IPP C1 O1 DOUB N N 11 IPP C1 C2 SING N N 12 IPP C2 "C1'" SING N N 13 IPP C2 H21 SING N N 14 IPP C2 H22 SING N N 15 IPP "C1'" "C2'" DOUB Y N 16 IPP "C1'" "C6'" SING Y N 17 IPP "C2'" "C3'" SING Y N 18 IPP "C2'" "H2'" SING N N 19 IPP "C3'" "C4'" DOUB Y N 20 IPP "C3'" "H3'" SING N N 21 IPP "C4'" I SING N N 22 IPP "C4'" "C5'" SING Y N 23 IPP "C5'" "C6'" DOUB Y N 24 IPP "C5'" "H5'" SING N N 25 IPP "C6'" "H6'" SING N N 26 # 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 IPP SMILES ACDLabs 10.04 "Ic1ccc(cc1)CC(=O)NCP(=O)O" IPP SMILES_CANONICAL CACTVS 3.341 "O[P@@H](=O)CNC(=O)Cc1ccc(I)cc1" IPP SMILES CACTVS 3.341 "O[PH](=O)CNC(=O)Cc1ccc(I)cc1" IPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(=O)NC[P@H](=O)O)I" IPP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(=O)NCP(=O)O)I" IPP InChI InChI 1.03 "InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)" IPP InChIKey InChI 1.03 NJMHQBSYSLWOQF-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 IPP "SYSTEMATIC NAME" ACDLabs 10.04 "(R)-({[(4-iodophenyl)acetyl]amino}methyl)phosphinic acid" IPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(4-iodophenyl)ethanoylamino]methylphosphinic 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 IPP "Create component" 1999-07-08 RCSB IPP "Modify descriptor" 2011-06-04 RCSB #