data_IPO # _chem_comp.id IPO _chem_comp.name "PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 I N2 O2" _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 306.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IPO _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 1IGB _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 IPO C1 C1 C 0 1 Y N N 32.040 -1.040 41.729 -0.094 -0.642 -1.159 C1 IPO 1 IPO C2 C2 C 0 1 Y N N 31.949 0.131 40.962 -1.259 -0.287 -0.505 C2 IPO 2 IPO C3 C3 C 0 1 Y N N 30.978 1.091 41.296 -1.247 -0.065 0.858 C3 IPO 3 IPO C4 C4 C 0 1 Y N N 30.120 0.881 42.395 -0.068 -0.198 1.569 C4 IPO 4 IPO I4 I4 I 0 1 N N N 28.660 2.271 42.846 -0.048 0.137 3.637 I4 IPO 5 IPO C5 C5 C 0 1 Y N N 30.228 -0.273 43.165 1.097 -0.553 0.915 C5 IPO 6 IPO C6 C6 C 0 1 Y N N 31.192 -1.236 42.828 1.082 -0.779 -0.448 C6 IPO 7 IPO "C1'" "C1'" C 0 1 N N N 33.034 -2.085 41.356 -0.109 -0.884 -2.646 "C1'" IPO 8 IPO "C2'" "C2'" C 0 1 N N R 34.398 -1.780 41.877 0.180 0.426 -3.379 "C2'" IPO 9 IPO "N2'" "N2'" N 0 1 N N N 34.479 -2.208 43.273 1.501 0.930 -2.978 "N2'" IPO 10 IPO "C3'" "C3'" C 0 1 N N N 35.432 -2.504 41.011 0.166 0.184 -4.867 "C3'" IPO 11 IPO "O3'" "O3'" O 0 1 N N N 35.766 -3.721 41.397 1.188 -0.126 -5.440 "O3'" IPO 12 IPO "N4'" "N4'" N 0 1 N N N 35.941 -1.972 39.931 -0.982 0.313 -5.559 "N4'" IPO 13 IPO "O4'" "O4'" O 0 1 N N N 36.442 -2.907 38.977 -0.996 0.085 -6.957 "O4'" IPO 14 IPO H2 H2 H 0 1 N N N 32.630 0.294 40.109 -2.180 -0.184 -1.060 H2 IPO 15 IPO H3 H3 H 0 1 N N N 30.889 2.011 40.694 -2.157 0.211 1.369 H3 IPO 16 IPO H5 H5 H 0 1 N N N 29.559 -0.422 44.029 2.018 -0.656 1.470 H5 IPO 17 IPO H6 H6 H 0 1 N N N 31.283 -2.154 43.431 1.993 -1.057 -0.959 H6 IPO 18 IPO "H1'1" "1H1'" H 0 0 N N N 32.695 -3.096 41.680 -1.088 -1.258 -2.944 "H1'1" IPO 19 IPO "H1'2" "2H1'" H 0 0 N N N 33.051 -2.248 40.253 0.653 -1.619 -2.902 "H1'2" IPO 20 IPO "H2'" "H2'" H 0 1 N N N 34.605 -0.685 41.832 -0.581 1.162 -3.124 "H2'" IPO 21 IPO HN21 1HN2 H 0 0 N N N 34.557 -3.221 43.367 2.171 0.221 -3.233 HN21 IPO 22 IPO HN22 2HN2 H 0 0 N N N 34.460 -1.578 44.050 1.693 1.733 -3.558 HN22 IPO 23 IPO HN4 HN4 H 0 1 N N N 35.946 -0.955 39.843 -1.800 0.562 -5.101 HN4 IPO 24 IPO HO4 HO4 H 0 1 N N N 36.811 -2.520 38.192 -1.904 0.229 -7.255 HO4 IPO 25 # 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 IPO C1 C2 DOUB Y N 1 IPO C1 C6 SING Y N 2 IPO C1 "C1'" SING N N 3 IPO C2 C3 SING Y N 4 IPO C2 H2 SING N N 5 IPO C3 C4 DOUB Y N 6 IPO C3 H3 SING N N 7 IPO C4 I4 SING N N 8 IPO C4 C5 SING Y N 9 IPO C5 C6 DOUB Y N 10 IPO C5 H5 SING N N 11 IPO C6 H6 SING N N 12 IPO "C1'" "C2'" SING N N 13 IPO "C1'" "H1'1" SING N N 14 IPO "C1'" "H1'2" SING N N 15 IPO "C2'" "N2'" SING N N 16 IPO "C2'" "C3'" SING N N 17 IPO "C2'" "H2'" SING N N 18 IPO "N2'" HN21 SING N N 19 IPO "N2'" HN22 SING N N 20 IPO "C3'" "O3'" DOUB N N 21 IPO "C3'" "N4'" SING N N 22 IPO "N4'" "O4'" SING N N 23 IPO "N4'" HN4 SING N N 24 IPO "O4'" HO4 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 IPO SMILES ACDLabs 10.04 "Ic1ccc(cc1)CC(C(=O)NO)N" IPO SMILES_CANONICAL CACTVS 3.341 "N[C@H](Cc1ccc(I)cc1)C(=O)NO" IPO SMILES CACTVS 3.341 "N[CH](Cc1ccc(I)cc1)C(=O)NO" IPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@H](C(=O)NO)N)I" IPO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)NO)N)I" IPO InChI InChI 1.03 "InChI=1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1" IPO InChIKey InChI 1.03 AJEPKWPHKPETBM-MRVPVSSYSA-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 IPO "SYSTEMATIC NAME" ACDLabs 10.04 N-hydroxy-4-iodo-D-phenylalaninamide IPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IPO "Create component" 1999-07-08 RCSB IPO "Modify descriptor" 2011-06-04 RCSB #