data_PH4 # _chem_comp.id PH4 _chem_comp.name "3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 N O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-04 _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 309.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PH4 _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 3C56 _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 PH4 N3 N3 N 0 1 N N N -3.426 -4.514 -5.594 -0.593 -1.714 -0.107 N3 PH4 1 PH4 C4 C4 C 0 1 N N N -3.985 -5.234 -6.738 0.775 -1.676 -0.629 C4 PH4 2 PH4 C5 C5 C 0 1 N N N -5.523 -5.293 -6.613 1.599 -0.665 0.172 C5 PH4 3 PH4 C6 C6 C 0 1 N N N -6.102 -6.165 -7.743 3.028 -0.626 -0.373 C6 PH4 4 PH4 O62 O62 O 0 1 N N N -7.411 -7.714 -9.834 5.856 1.823 1.016 O62 PH4 5 PH4 P6 P6 P 0 1 N N N -8.055 -6.230 -9.515 5.350 0.619 0.074 P6 PH4 6 PH4 O63 O63 O 0 1 N N N -8.084 -5.335 -10.897 5.512 1.003 -1.347 O63 PH4 7 PH4 O61 O61 O 0 1 N N N -9.415 -6.388 -9.010 6.220 -0.701 0.375 O61 PH4 8 PH4 O6 O6 O 0 1 N N N -7.134 -5.465 -8.385 3.797 0.319 0.375 O6 PH4 9 PH4 O3 O3 O 0 1 N N N -3.669 -4.973 -4.288 -1.018 -2.806 0.687 O3 PH4 10 PH4 C2 C2 C 0 1 N N N -2.612 -3.317 -5.807 -1.446 -0.705 -0.379 C2 PH4 11 PH4 O2 O2 O 0 1 N N N -2.158 -2.733 -4.876 -1.082 0.230 -1.059 O2 PH4 12 PH4 C1 C1 C 0 1 N N N -2.344 -2.813 -7.235 -2.851 -0.741 0.163 C1 PH4 13 PH4 O1 O1 O 0 1 N N N -1.384 -1.792 -7.197 -3.554 0.430 -0.258 O1 PH4 14 PH4 P1 P1 P 0 1 N N N -0.859 -1.112 -8.611 -5.087 0.723 0.139 P1 PH4 15 PH4 O12 O12 O 0 1 N N N -2.154 -0.784 -9.577 -5.233 0.673 1.611 O12 PH4 16 PH4 O13 O13 O 0 1 N N N 0.153 -2.161 -9.383 -5.509 2.182 -0.394 O13 PH4 17 PH4 O11 O11 O 0 1 N N N -0.145 0.126 -8.322 -6.037 -0.390 -0.532 O11 PH4 18 PH4 H4 H4 H 0 1 N N N -3.713 -4.711 -7.667 1.226 -2.664 -0.539 H4 PH4 19 PH4 H4A H4A H 0 1 N N N -3.581 -6.257 -6.758 0.756 -1.380 -1.678 H4A PH4 20 PH4 H5 H5 H 0 1 N N N -5.794 -5.728 -5.640 1.148 0.324 0.081 H5 PH4 21 PH4 H5A H5A H 0 1 N N N -5.934 -4.276 -6.690 1.618 -0.961 1.220 H5A PH4 22 PH4 H6 H6 H 0 1 N N N -5.310 -6.400 -8.469 3.478 -1.614 -0.283 H6 PH4 23 PH4 H6A H6A H 0 1 N N N -6.498 -7.101 -7.321 3.009 -0.329 -1.422 H6A PH4 24 PH4 HO62 HO62 H 0 0 N N N -7.287 -7.811 -10.771 6.785 2.058 0.888 HO62 PH4 25 PH4 HO61 HO61 H 0 0 N N N -9.399 -6.422 -8.061 6.162 -1.010 1.290 HO61 PH4 26 PH4 HO3 HO3 H 0 1 N N N -3.724 -5.921 -4.290 -1.936 -2.742 0.984 HO3 PH4 27 PH4 H1 H1 H 0 1 N N N -1.972 -3.643 -7.853 -3.363 -1.627 -0.213 H1 PH4 28 PH4 H1A H1A H 0 1 N N N -3.277 -2.423 -7.668 -2.820 -0.774 1.252 H1A PH4 29 PH4 HO13 HO13 H 0 0 N N N 0.348 -1.832 -10.253 -6.422 2.426 -0.189 HO13 PH4 30 PH4 HO11 HO11 H 0 0 N N N 0.010 0.192 -7.387 -5.993 -0.414 -1.498 HO11 PH4 31 # 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 PH4 C4 N3 SING N N 1 PH4 C2 N3 SING N N 2 PH4 N3 O3 SING N N 3 PH4 C4 C5 SING N N 4 PH4 C4 H4 SING N N 5 PH4 C4 H4A SING N N 6 PH4 C6 C5 SING N N 7 PH4 C5 H5 SING N N 8 PH4 C5 H5A SING N N 9 PH4 O6 C6 SING N N 10 PH4 C6 H6 SING N N 11 PH4 C6 H6A SING N N 12 PH4 O62 P6 SING N N 13 PH4 O62 HO62 SING N N 14 PH4 O63 P6 DOUB N N 15 PH4 P6 O61 SING N N 16 PH4 P6 O6 SING N N 17 PH4 O61 HO61 SING N N 18 PH4 O3 HO3 SING N N 19 PH4 C1 C2 SING N N 20 PH4 C2 O2 DOUB N N 21 PH4 C1 O1 SING N N 22 PH4 C1 H1 SING N N 23 PH4 C1 H1A SING N N 24 PH4 P1 O1 SING N N 25 PH4 O12 P1 DOUB N N 26 PH4 O13 P1 SING N N 27 PH4 P1 O11 SING N N 28 PH4 O13 HO13 SING N N 29 PH4 O11 HO11 SING N N 30 # 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 PH4 SMILES ACDLabs 10.04 "O=P(O)(OCCCN(O)C(=O)COP(=O)(O)O)O" PH4 SMILES_CANONICAL CACTVS 3.341 "ON(CCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O" PH4 SMILES CACTVS 3.341 "ON(CCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O" PH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CN(C(=O)COP(=O)(O)O)O)COP(=O)(O)O" PH4 SMILES "OpenEye OEToolkits" 1.5.0 "C(CN(C(=O)COP(=O)(O)O)O)COP(=O)(O)O" PH4 InChI InChI 1.03 "InChI=1S/C5H13NO10P2/c7-5(4-16-18(12,13)14)6(8)2-1-3-15-17(9,10)11/h8H,1-4H2,(H2,9,10,11)(H2,12,13,14)" PH4 InChIKey InChI 1.03 IISKWLQYGVRJHI-UHFFFAOYSA-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 PH4 "SYSTEMATIC NAME" ACDLabs 10.04 "3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen phosphate" PH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(hydroxy-(2-phosphonooxyethanoyl)amino)propyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PH4 "Create component" 2008-02-04 RCSB PH4 "Modify descriptor" 2011-06-04 RCSB #