data_B88 # _chem_comp.id B88 _chem_comp.name "(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-15 _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 239.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B88 _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 3ISI _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 B88 O4 O4 O 0 1 N N N -14.217 39.448 -2.575 1.543 -1.528 0.350 O4 B88 1 B88 P2 P2 P 0 1 N N N -13.525 38.078 -2.725 1.721 -0.063 0.243 P2 B88 2 B88 O5 O5 O 0 1 N N N -12.245 37.946 -1.951 1.750 0.583 1.717 O5 B88 3 B88 C9 C9 C 0 1 N N R -14.584 36.594 -2.464 3.292 0.297 -0.609 C9 B88 4 B88 N1 N1 N 0 1 N N N -14.465 35.960 -1.162 3.469 1.752 -0.715 N1 B88 5 B88 C12 C12 C 0 1 N N N -16.044 36.962 -2.568 4.453 -0.301 0.187 C12 B88 6 B88 C6 C6 C 0 1 N N N -13.224 38.062 -4.531 0.337 0.650 -0.705 C6 B88 7 B88 C7 C7 C 0 1 N N S -11.927 38.629 -5.147 -0.988 0.243 -0.059 C7 B88 8 B88 C8 C8 C 0 1 N N N -10.724 38.863 -4.269 -1.279 -1.201 -0.376 C8 B88 9 B88 O1 O1 O 0 1 N N N -10.143 37.815 -3.968 -2.397 -1.779 0.090 O1 B88 10 B88 O6 O6 O 0 1 N N N -10.314 40.022 -3.983 -0.505 -1.839 -1.051 O6 B88 11 B88 C13 C13 C 0 1 N N N -12.116 39.837 -6.061 -2.114 1.122 -0.606 C13 B88 12 B88 C14 C14 C 0 1 N N N -13.396 39.738 -6.862 -3.397 0.805 0.119 C14 B88 13 B88 O3 O3 O 0 1 N N N -14.160 40.718 -6.721 -4.526 1.459 -0.197 O3 B88 14 B88 O2 O2 O 0 1 N N N -13.637 38.713 -7.571 -3.409 -0.038 0.985 O2 B88 15 B88 HO5 HO5 H 0 1 N N N -12.072 38.755 -1.484 1.865 1.543 1.724 HO5 B88 16 B88 H9 H9 H 0 1 N N N -14.232 35.899 -3.241 3.272 -0.140 -1.608 H9 B88 17 B88 HN1 HN1 H 0 1 N N N -15.075 35.169 -1.119 3.490 2.181 0.198 HN1 B88 18 B88 HN1A HN1A H 0 0 N N N -13.521 35.660 -1.022 4.300 1.977 -1.241 HN1A B88 19 B88 H12 H12 H 0 1 N N N -16.661 36.065 -2.410 4.321 -1.380 0.265 H12 B88 20 B88 H12A H12A H 0 0 N N N -16.288 37.714 -1.803 5.392 -0.086 -0.323 H12A B88 21 B88 H12B H12B H 0 0 N N N -16.248 37.375 -3.567 4.473 0.136 1.185 H12B B88 22 B88 H6 H6 H 0 1 N N N -13.250 37.002 -4.824 0.421 1.737 -0.709 H6 B88 23 B88 H6A H6A H 0 1 N N N -14.041 38.652 -4.971 0.370 0.280 -1.730 H6A B88 24 B88 H7 H7 H 0 1 N N N -11.671 37.736 -5.737 -0.919 0.371 1.022 H7 B88 25 B88 HO1 HO1 H 0 1 N N N -9.347 38.019 -3.492 -2.540 -2.707 -0.140 HO1 B88 26 B88 H13 H13 H 0 1 N N N -12.156 40.745 -5.442 -1.862 2.172 -0.455 H13 B88 27 B88 H13A H13A H 0 0 N N N -11.266 39.889 -6.758 -2.242 0.928 -1.671 H13A B88 28 B88 HO3 HO3 H 0 1 N N N -14.952 40.578 -7.227 -5.323 1.221 0.296 HO3 B88 29 # 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 B88 P2 O4 DOUB N N 1 B88 C6 P2 SING N N 2 B88 P2 C9 SING N N 3 B88 P2 O5 SING N N 4 B88 O5 HO5 SING N N 5 B88 C12 C9 SING N N 6 B88 C9 N1 SING N N 7 B88 C9 H9 SING N N 8 B88 N1 HN1 SING N N 9 B88 N1 HN1A SING N N 10 B88 C12 H12 SING N N 11 B88 C12 H12A SING N N 12 B88 C12 H12B SING N N 13 B88 C7 C6 SING N N 14 B88 C6 H6 SING N N 15 B88 C6 H6A SING N N 16 B88 C13 C7 SING N N 17 B88 C7 C8 SING N N 18 B88 C7 H7 SING N N 19 B88 C8 O6 DOUB N N 20 B88 C8 O1 SING N N 21 B88 O1 HO1 SING N N 22 B88 C14 C13 SING N N 23 B88 C13 H13 SING N N 24 B88 C13 H13A SING N N 25 B88 O2 C14 DOUB N N 26 B88 C14 O3 SING N N 27 B88 O3 HO3 SING N N 28 # 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 B88 SMILES ACDLabs 11.02 "O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O" B88 SMILES_CANONICAL CACTVS 3.352 "C[C@H](N)[P](O)(=O)C[C@@H](CC(O)=O)C(O)=O" B88 SMILES CACTVS 3.352 "C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)=O" B88 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O)O" B88 SMILES "OpenEye OEToolkits" 1.7.0 "CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O" B88 InChI InChI 1.03 "InChI=1S/C7H14NO6P/c1-4(8)15(13,14)3-5(7(11)12)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1" B88 InChIKey InChI 1.03 LWODXTSWCZWQHR-RFZPGFLSSA-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 B88 "SYSTEMATIC NAME" ACDLabs 11.02 "(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid" B88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[[[(1R)-1-azanylethyl]-hydroxy-phosphoryl]methyl]butanedioic 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 B88 "Create component" 2009-09-15 RCSB B88 "Modify descriptor" 2011-06-04 RCSB #