data_BIP # _chem_comp.id BIP _chem_comp.name "2-BENZYL-3-IODOPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 I 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 290.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BIP _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 1BAV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BIP C1 C1 C 0 1 N N N 21.160 29.448 15.144 2.161 0.023 0.778 C1 BIP 1 BIP O1 O1 O 0 1 N N N 22.080 30.060 15.703 3.236 -0.439 0.480 O1 BIP 2 BIP O2 O2 O 0 1 N N N 21.276 28.255 14.780 1.914 0.387 2.046 O2 BIP 3 BIP C2 C2 C 0 1 N N R 19.820 30.191 15.016 1.096 0.193 -0.274 C2 BIP 4 BIP C3 C3 C 0 1 N N N 18.632 29.217 15.004 -0.137 -0.624 0.110 C3 BIP 5 BIP I I I 0 1 N Y N 17.377 29.863 14.810 -0.892 0.064 2.016 I BIP 6 BIP C C C 0 1 N N N 19.856 31.146 13.811 1.630 -0.293 -1.623 C BIP 7 BIP "C1'" "C1'" C 0 1 Y N N 20.218 30.487 12.503 0.565 -0.123 -2.676 "C1'" BIP 8 BIP "C2'" "C2'" C 0 1 Y N N 21.536 30.466 12.067 0.486 1.054 -3.395 "C2'" BIP 9 BIP "C3'" "C3'" C 0 1 Y N N 21.885 29.844 10.858 -0.489 1.210 -4.360 "C3'" BIP 10 BIP "C4'" "C4'" C 0 1 Y N N 20.904 29.240 10.080 -1.386 0.188 -4.608 "C4'" BIP 11 BIP "C5'" "C5'" C 0 1 Y N N 19.574 29.261 10.506 -1.307 -0.990 -3.890 "C5'" BIP 12 BIP "C6'" "C6'" C 0 1 Y N N 19.239 29.881 11.709 -0.327 -1.147 -2.927 "C6'" BIP 13 BIP HO2 HO2 H 0 1 N N N 20.570 27.785 14.351 2.597 0.277 2.722 HO2 BIP 14 BIP H2 H2 H 0 1 N N N 19.664 30.824 15.920 0.825 1.246 -0.350 H2 BIP 15 BIP H31 1H3 H 0 1 N N N 18.785 28.413 14.246 -0.907 -0.501 -0.650 H31 BIP 16 BIP H32 2H3 H 0 1 N N N 18.619 28.596 15.930 0.133 -1.677 0.186 H32 BIP 17 BIP H1 1H H 0 1 N N N 18.887 31.689 13.717 2.509 0.289 -1.898 H1 BIP 18 BIP H2A 2H H 0 1 N N N 20.537 32.004 14.015 1.901 -1.346 -1.547 H2A BIP 19 BIP "H2'" "H2'" H 0 1 N N N 22.311 30.947 12.685 1.187 1.853 -3.201 "H2'" BIP 20 BIP "H3'" "H3'" H 0 1 N N N 22.934 29.829 10.518 -0.552 2.131 -4.921 "H3'" BIP 21 BIP "H4'" "H4'" H 0 1 N N N 21.178 28.747 9.131 -2.150 0.310 -5.362 "H4'" BIP 22 BIP "H5'" "H5'" H 0 1 N N N 18.788 28.788 9.892 -2.008 -1.788 -4.083 "H5'" BIP 23 BIP "H6'" "H6'" H 0 1 N N N 18.185 29.892 12.036 -0.265 -2.068 -2.366 "H6'" BIP 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 BIP C1 O1 DOUB N N 1 BIP C1 O2 SING N N 2 BIP C1 C2 SING N N 3 BIP O2 HO2 SING N N 4 BIP C2 C3 SING N N 5 BIP C2 C SING N N 6 BIP C2 H2 SING N N 7 BIP C3 I SING N N 8 BIP C3 H31 SING N N 9 BIP C3 H32 SING N N 10 BIP C "C1'" SING N N 11 BIP C H1 SING N N 12 BIP C H2A SING N N 13 BIP "C1'" "C2'" DOUB Y N 14 BIP "C1'" "C6'" SING Y N 15 BIP "C2'" "C3'" SING Y N 16 BIP "C2'" "H2'" SING N N 17 BIP "C3'" "C4'" DOUB Y N 18 BIP "C3'" "H3'" SING N N 19 BIP "C4'" "C5'" SING Y N 20 BIP "C4'" "H4'" SING N N 21 BIP "C5'" "C6'" DOUB Y N 22 BIP "C5'" "H5'" SING N N 23 BIP "C6'" "H6'" SING N N 24 # 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 BIP SMILES ACDLabs 10.04 "O=C(O)C(CI)Cc1ccccc1" BIP SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H](CI)Cc1ccccc1" BIP SMILES CACTVS 3.341 "OC(=O)[CH](CI)Cc1ccccc1" BIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](CI)C(=O)O" BIP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(CI)C(=O)O" BIP InChI InChI 1.03 "InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1" BIP InChIKey InChI 1.03 CRYXPGIJLMKFPX-VIFPVBQESA-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 BIP "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-benzyl-3-iodopropanoic acid" BIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(iodomethyl)-3-phenyl-propanoic 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 BIP "Create component" 1999-07-08 EBI BIP "Modify descriptor" 2011-06-04 RCSB #