data_IPI # _chem_comp.id IPI _chem_comp.name "3-methylbutylphosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "isoamylphosphonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-21 _chem_comp.pdbx_modified_date 2023-11-03 _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 152.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IPI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2Y6I _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 IPI P P P 0 1 N N N Y N Y 27.992 -3.279 15.572 -1.540 0.046 0.015 P IPI 1 IPI O1 O1 O 0 1 N N N Y N Y 28.534 -2.970 16.951 -2.657 -0.822 0.783 O1 IPI 2 IPI O2 O2 O 0 1 N N N Y N Y 28.869 -4.123 14.670 -1.735 1.481 0.319 O2 IPI 3 IPI C5 C5 C 0 1 N N N N N N 27.679 -1.693 14.730 0.118 -0.473 0.567 C5 IPI 4 IPI C4 C4 C 0 1 N N N N N N 28.949 -0.840 14.711 1.174 0.435 -0.068 C4 IPI 5 IPI C2 C2 C 0 1 N N N N N N 29.673 -0.939 13.368 2.566 -0.001 0.396 C2 IPI 6 IPI C3 C3 C 0 1 N N N N N N 30.967 -1.748 13.486 2.865 -1.403 -0.136 C3 IPI 7 IPI C1 C1 C 0 1 N N N N N N 29.961 0.448 12.801 3.611 0.981 -0.137 C1 IPI 8 IPI OXT OXT O 0 1 N Y N Y N Y 26.472 -4.141 15.734 -1.674 -0.189 -1.572 OXT IPI 9 IPI HXT HXT H 0 1 N Y N Y N Y 26.292 -4.297 16.654 -1.558 -1.110 -1.845 HXT IPI 10 IPI H51C H51C H 0 0 N N N N N N 27.361 -1.890 13.696 0.180 -0.397 1.653 H51C IPI 11 IPI H52C H52C H 0 0 N N N N N N 26.891 -1.150 15.273 0.296 -1.504 0.264 H52C IPI 12 IPI H41C H41C H 0 0 N N N N N N 28.673 0.210 14.888 1.113 0.359 -1.153 H41C IPI 13 IPI H42C H42C H 0 0 N N N N N N 29.625 -1.210 15.496 0.997 1.466 0.236 H42C IPI 14 IPI HA HA H 0 1 N N N N N N 29.005 -1.469 12.673 2.599 -0.010 1.486 HA IPI 15 IPI H31C H31C H 0 0 N N N N N N 31.372 -1.942 12.482 3.857 -1.714 0.195 H31C IPI 16 IPI H32C H32C H 0 0 N N N N N N 31.703 -1.179 14.074 2.121 -2.103 0.244 H32C IPI 17 IPI H33C H33C H 0 0 N N N N N N 30.757 -2.704 13.987 2.832 -1.394 -1.225 H33C IPI 18 IPI H11C H11C H 0 0 N N N N N N 30.030 1.174 13.624 3.398 1.980 0.242 H11C IPI 19 IPI H12C H12C H 0 0 N N N N N N 30.912 0.428 12.249 4.603 0.671 0.193 H12C IPI 20 IPI H13C H13C H 0 0 N N N N N N 29.148 0.742 12.121 3.578 0.991 -1.227 H13C IPI 21 IPI H1 H1 H 0 1 N N N Y N Y 29.481 -2.905 16.912 -3.566 -0.600 0.537 H1 IPI 22 # 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 IPI P O1 SING N N 1 IPI P O2 DOUB N N 2 IPI P C5 SING N N 3 IPI P OXT SING N N 4 IPI C5 C4 SING N N 5 IPI C4 C2 SING N N 6 IPI C2 C3 SING N N 7 IPI C2 C1 SING N N 8 IPI O1 H1 SING N N 9 IPI OXT HXT SING N N 10 IPI C5 H51C SING N N 11 IPI C5 H52C SING N N 12 IPI C4 H41C SING N N 13 IPI C4 H42C SING N N 14 IPI C2 HA SING N N 15 IPI C3 H31C SING N N 16 IPI C3 H32C SING N N 17 IPI C3 H33C SING N N 18 IPI C1 H11C SING N N 19 IPI C1 H12C SING N N 20 IPI C1 H13C SING N N 21 # 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 IPI SMILES_CANONICAL CACTVS 3.352 "CC(C)CC[P](O)(O)=O" IPI SMILES CACTVS 3.352 "CC(C)CC[P](O)(O)=O" IPI SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)CCP(=O)(O)O" IPI SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)CCP(=O)(O)O" IPI InChI InChI 1.03 "InChI=1S/C5H13O3P/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)" IPI InChIKey InChI 1.03 OHMSWSFFCKZMGL-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id IPI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "3-methylbutylphosphonic 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 IPI "Create component" 2011-01-24 EBI IPI "Modify descriptor" 2011-06-04 RCSB IPI "Modify synonyms" 2021-03-01 PDBE IPI "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IPI _pdbx_chem_comp_synonyms.name "isoamylphosphonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #