data_POB # _chem_comp.id POB _chem_comp.name "2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N O8 P2" _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 291.133 _chem_comp.one_letter_code ? _chem_comp.three_letter_code POB _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 1IOV _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 POB C1 C1 C 0 1 N N N 19.882 11.016 46.983 0.152 -0.537 -3.316 C1 POB 1 POB O1 O1 O 0 1 N N N 19.807 12.199 46.575 -1.015 -0.721 -3.561 O1 POB 2 POB O2 O2 O 0 1 N N N 20.149 10.734 48.164 1.094 -0.989 -4.158 O2 POB 3 POB C2 C2 C 0 1 N N R 19.605 9.955 45.942 0.552 0.200 -2.064 C2 POB 4 POB C3 C3 C 0 1 N N N 20.862 9.707 45.142 1.342 1.454 -2.441 C3 POB 5 POB C4 C4 C 0 1 N N N 22.051 10.609 45.459 1.748 2.203 -1.170 C4 POB 6 POB O2P O2P O 0 1 N N N 19.289 8.738 46.627 -0.619 0.576 -1.337 O2P POB 7 POB P1 P1 P 0 1 N N R 17.851 8.243 46.738 -0.518 -0.128 0.106 P1 POB 8 POB O1P O1P O 0 1 N N N 16.843 9.186 47.110 -0.455 -1.597 -0.065 O1P POB 9 POB O3P O3P O 0 1 N N N 17.423 7.835 45.279 0.809 0.381 0.860 O3P POB 10 POB P2 P2 P 0 1 N N N 17.794 6.574 44.421 0.842 -0.353 2.292 P2 POB 11 POB O4P O4P O 0 1 N N N 17.747 6.661 42.961 0.507 -1.784 2.121 O4P POB 12 POB O5P O5P O 0 1 N N N 16.898 5.474 45.062 2.313 -0.218 2.931 O5P POB 13 POB O6P O6P O 0 1 N N N 19.258 6.311 44.844 -0.233 0.335 3.273 O6P POB 14 POB "C1'" "C1'" C 0 1 N N S 17.830 7.001 47.668 -1.985 0.304 1.098 "C1'" POB 15 POB "N1'" "N1'" N 0 1 N N N 16.860 5.944 47.591 -3.201 -0.069 0.363 "N1'" POB 16 POB "C2'" "C2'" C 0 1 N N N 18.115 7.358 49.114 -1.993 1.811 1.364 "C2'" POB 17 POB HO2 HO2 H 0 1 N N N 20.205 9.837 48.473 0.838 -1.462 -4.962 HO2 POB 18 POB H2 H2 H 0 1 N N N 18.773 10.281 45.275 1.172 -0.447 -1.443 H2 POB 19 POB H31 1H3 H 0 1 N N N 21.164 8.637 45.236 0.723 2.101 -3.061 H31 POB 20 POB H32 2H3 H 0 1 N N N 20.631 9.756 44.052 2.236 1.167 -2.995 H32 POB 21 POB H41 1H4 H 0 1 N N N 22.978 10.425 44.868 2.311 3.096 -1.439 H41 POB 22 POB H42 2H4 H 0 1 N N N 21.748 11.678 45.364 0.854 2.489 -0.616 H42 POB 23 POB H43 3H4 H 0 1 N N N 22.281 10.559 46.548 2.368 1.556 -0.549 H43 POB 24 POB HOP5 5HOP H 0 0 N N N 17.122 4.710 44.542 2.290 -0.670 3.786 HOP5 POB 25 POB HOP6 6HOP H 0 0 N N N 19.482 5.547 44.324 0.020 1.264 3.358 HOP6 POB 26 POB "H1'" "H1'" H 0 1 N N N 18.660 6.475 47.141 -1.954 -0.231 2.046 "H1'" POB 27 POB HN11 1HN1 H 0 0 N N N 16.846 5.127 48.202 -3.187 0.448 -0.502 HN11 POB 28 POB HN12 2HN1 H 0 0 N N N 16.875 5.596 46.632 -3.104 -1.043 0.120 HN12 POB 29 POB "H2'1" "1H2'" H 0 0 N N N 18.099 6.465 49.782 -2.870 2.070 1.957 "H2'1" POB 30 POB "H2'2" "2H2'" H 0 0 N N N 19.076 7.915 49.208 -1.091 2.089 1.909 "H2'2" POB 31 POB "H2'3" "3H2'" H 0 0 N N N 17.415 8.145 49.479 -2.024 2.347 0.416 "H2'3" POB 32 # 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 POB C1 O1 DOUB N N 1 POB C1 O2 SING N N 2 POB C1 C2 SING N N 3 POB O2 HO2 SING N N 4 POB C2 C3 SING N N 5 POB C2 O2P SING N N 6 POB C2 H2 SING N N 7 POB C3 C4 SING N N 8 POB C3 H31 SING N N 9 POB C3 H32 SING N N 10 POB C4 H41 SING N N 11 POB C4 H42 SING N N 12 POB C4 H43 SING N N 13 POB O2P P1 SING N N 14 POB P1 O1P DOUB N N 15 POB P1 O3P SING N N 16 POB P1 "C1'" SING N N 17 POB O3P P2 SING N N 18 POB P2 O4P DOUB N N 19 POB P2 O5P SING N N 20 POB P2 O6P SING N N 21 POB O5P HOP5 SING N N 22 POB O6P HOP6 SING N N 23 POB "C1'" "N1'" SING N N 24 POB "C1'" "C2'" SING N N 25 POB "C1'" "H1'" SING N N 26 POB "N1'" HN11 SING N N 27 POB "N1'" HN12 SING N N 28 POB "C2'" "H2'1" SING N N 29 POB "C2'" "H2'2" SING N N 30 POB "C2'" "H2'3" SING N N 31 # 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 POB SMILES ACDLabs 10.04 "O=P(O)(OP(=O)(OC(C(=O)O)CC)C(N)C)O" POB SMILES_CANONICAL CACTVS 3.341 "CC[C@@H](O[P@@](=O)(O[P](O)(O)=O)[C@@H](C)N)C(O)=O" POB SMILES CACTVS 3.341 "CC[CH](O[P](=O)(O[P](O)(O)=O)[CH](C)N)C(O)=O" POB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C(=O)O)O[P@](=O)([C@@H](C)N)OP(=O)(O)O" POB SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)O)OP(=O)(C(C)N)OP(=O)(O)O" POB InChI InChI 1.03 "InChI=1S/C6H15NO8P2/c1-3-5(6(8)9)14-16(10,4(2)7)15-17(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5+,16+/m0/s1" POB InChIKey InChI 1.03 LSPLWPXJPPQFJE-RJPXELBVSA-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 POB "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-{[(R)-[(1S)-1-aminoethyl](phosphonooxy)phosphoryl]oxy}butanoic acid" POB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[(1S)-1-aminoethyl]-phosphonooxy-phosphoryl]oxybutanoic 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 POB "Create component" 1999-07-08 RCSB POB "Modify descriptor" 2011-06-04 RCSB #