data_2WW # _chem_comp.id 2WW _chem_comp.name "[(1S)-1-amino-3-methylbutyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 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 2014-03-21 _chem_comp.pdbx_modified_date 2014-06-20 _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 167.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WW _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 4PVB _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 2WW C4 C4 C 0 1 N N N 14.131 42.562 14.585 -2.832 -0.031 1.426 C4 2WW 1 2WW C5 C5 C 0 1 N N N 14.308 43.330 16.954 -3.603 0.607 -0.864 C5 2WW 2 2WW C3 C3 C 0 1 N N S 11.169 44.599 15.782 -0.106 -0.510 0.291 C3 2WW 3 2WW O11 O11 O 0 1 N N N 8.838 44.637 16.477 1.671 1.623 0.691 O11 2WW 4 2WW P11 P11 P 0 1 N N N 9.387 44.117 15.222 1.550 0.184 -0.021 P11 2WW 5 2WW O12 O12 O 0 1 N N N 9.541 42.641 15.084 2.669 -0.807 0.579 O12 2WW 6 2WW O13 O13 O 0 1 N N N 9.031 44.963 14.075 1.756 0.336 -1.479 O13 2WW 7 2WW N12 N12 N 0 1 N N N 11.548 45.895 15.163 -0.176 -1.873 -0.252 N12 2WW 8 2WW C1 C1 C 0 1 N N N 12.044 43.370 15.676 -1.162 0.364 -0.390 C1 2WW 9 2WW C2 C2 C 0 1 N N N 13.572 43.594 15.636 -2.556 -0.179 -0.072 C2 2WW 10 2WW H1 H1 H 0 1 N N N 15.223 42.671 14.509 -2.684 1.008 1.721 H1 2WW 11 2WW H2 H2 H 0 1 N N N 13.886 41.540 14.909 -3.860 -0.325 1.637 H2 2WW 12 2WW H3 H3 H 0 1 N N N 13.674 42.755 13.603 -2.149 -0.669 1.986 H3 2WW 13 2WW H4 H4 H 0 1 N N N 13.949 44.031 17.722 -3.552 1.660 -0.588 H4 2WW 14 2WW H5 H5 H 0 1 N N N 14.115 42.298 17.281 -3.406 0.501 -1.931 H5 2WW 15 2WW H6 H6 H 0 1 N N N 15.389 43.472 16.805 -4.596 0.220 -0.637 H6 2WW 16 2WW H7 H7 H 0 1 N N N 11.040 44.792 16.857 -0.293 -0.536 1.364 H7 2WW 17 2WW H8 H8 H 0 1 N N N 8.350 45.434 16.304 1.473 1.612 1.637 H8 2WW 18 2WW H9 H9 H 0 1 N N N 9.376 42.388 14.183 3.576 -0.500 0.449 H9 2WW 19 2WW H10 H10 H 0 1 N N N 12.472 46.146 15.453 -0.006 -1.876 -1.246 H10 2WW 20 2WW H11 H11 H 0 1 N N N 11.523 45.809 14.167 0.467 -2.486 0.227 H11 2WW 21 2WW H13 H13 H 0 1 N N N 11.762 42.842 14.753 -1.078 1.387 -0.022 H13 2WW 22 2WW H14 H14 H 0 1 N N N 11.825 42.732 16.545 -1.004 0.351 -1.468 H14 2WW 23 2WW H15 H15 H 0 1 N N N 13.786 44.616 15.289 -2.607 -1.233 -0.348 H15 2WW 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 2WW O13 P11 DOUB N N 1 2WW C4 C2 SING N N 2 2WW O12 P11 SING N N 3 2WW N12 C3 SING N N 4 2WW P11 C3 SING N N 5 2WW P11 O11 SING N N 6 2WW C2 C1 SING N N 7 2WW C2 C5 SING N N 8 2WW C1 C3 SING N N 9 2WW C4 H1 SING N N 10 2WW C4 H2 SING N N 11 2WW C4 H3 SING N N 12 2WW C5 H4 SING N N 13 2WW C5 H5 SING N N 14 2WW C5 H6 SING N N 15 2WW C3 H7 SING N N 16 2WW O11 H8 SING N N 17 2WW O12 H9 SING N N 18 2WW N12 H10 SING N N 19 2WW N12 H11 SING N N 20 2WW C1 H13 SING N N 21 2WW C1 H14 SING N N 22 2WW C2 H15 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 2WW SMILES ACDLabs 12.01 "O=P(O)(O)C(N)CC(C)C" 2WW InChI InChI 1.03 "InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m0/s1" 2WW InChIKey InChI 1.03 HGCAUCAWEADMPM-YFKPBYRVSA-N 2WW SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](N)[P](O)(O)=O" 2WW SMILES CACTVS 3.385 "CC(C)C[CH](N)[P](O)(O)=O" 2WW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](N)P(=O)(O)O" 2WW SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(N)P(=O)(O)O" # 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 2WW "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-1-amino-3-methylbutyl]phosphonic acid" 2WW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S)-1-azanyl-3-methyl-butyl]phosphonic 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 2WW "Create component" 2014-03-21 RCSB 2WW "Initial release" 2014-06-25 RCSB #