data_P1P
#

_chem_comp.id                                   P1P
_chem_comp.name                                 "3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE"
_chem_comp.type                                 "RNA LINKING"
_chem_comp.pdbx_type                            ATOMN
_chem_comp.formula                              "C3 H6 O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        PROPYL-1-PHOSPHATE
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2005-09-15
_chem_comp.pdbx_modified_date                   2022-04-07
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       137.051
_chem_comp.one_letter_code                      N
_chem_comp.three_letter_code                    P1P
_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       2D2L
_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
P1P  P       P     P   1  1  N  N  N  25.486   9.635  40.699   1.916  -0.002   0.017  P       P1P   1  
P1P  OP1     O1P   O  -1  1  N  N  N  25.540   9.425  39.233   3.246   0.811  -0.171  OP1     P1P   2  
P1P  OP2     O2P   O   0  1  N  N  N  25.204   8.482  41.606   1.955  -1.570   0.067  OP2     P1P   3  
P1P  "O5'"   O5*   O   0  1  N  N  N  24.437  10.804  40.968   0.416   0.826   0.166  "O5'"   P1P   4  
P1P  "C5'"   C5*   C   0  1  N  N  N  23.042  10.532  40.893  -0.613  -0.144  -0.034  "C5'"   P1P   5  
P1P  "C4'"   C4*   C   0  1  N  N  N  22.220  11.653  41.504  -1.981   0.530   0.087  "C4'"   P1P   6  
P1P  "C3'"   C3*   C   0  1  N  N  N  22.671  12.230  42.846  -3.083  -0.509  -0.127  "C3'"   P1P   7  
P1P  "O3'"   O3*   O  -1  1  N  N  N  21.931  13.415  43.160  -4.361   0.121  -0.015  "O3'"   P1P   8  
P1P  "H5'"   1H5*  H   0  1  N  N  N  22.724  10.318  39.845  -0.511  -0.584  -1.026  "H5'"   P1P   9  
P1P  "H5''"  2H5*  H   0  0  N  N  N  22.793   9.547  41.353  -0.526  -0.927   0.720  "H5''"  P1P  10  
P1P  "H4'1"  1H4*  H   0  0  N  N  N  22.127  12.481  40.763  -2.084   0.970   1.079  "H4'1"  P1P  11  
P1P  "H4'2"  2H4*  H   0  0  N  N  N  21.158  11.322  41.587  -2.068   1.313  -0.667  "H4'2"  P1P  12  
P1P  "H3'1"  1H3*  H   0  0  N  N  N  22.608  11.474  43.663  -2.996  -1.291   0.627  "H3'1"  P1P  13  
P1P  "H3'2"  2H3*  H   0  0  N  N  N  23.771  12.410  42.869  -2.981  -0.948  -1.120  "H3'2"  P1P  14  
#   #
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
P1P  P      OP1     SING  N  N   1  
P1P  P      OP2     DOUB  N  N   2  
P1P  P      "O5'"   SING  N  N   3  
P1P  "O5'"  "C5'"   SING  N  N   4  
P1P  "C5'"  "C4'"   SING  N  N   5  
P1P  "C5'"  "H5'"   SING  N  N   6  
P1P  "C5'"  "H5''"  SING  N  N   7  
P1P  "C4'"  "C3'"   SING  N  N   8  
P1P  "C4'"  "H4'1"  SING  N  N   9  
P1P  "C4'"  "H4'2"  SING  N  N  10  
P1P  "C3'"  "O3'"   SING  N  N  11  
P1P  "C3'"  "H3'1"  SING  N  N  12  
P1P  "C3'"  "H3'2"  SING  N  N  13  
#   #
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
P1P  SMILES            ACDLabs               10.04  "[O-][PH2+](=O)OCCC[O-]"  
P1P  SMILES_CANONICAL  CACTVS                3.341  "[O-]CCCO[P+]([O-])=O"  
P1P  SMILES            CACTVS                3.341  "[O-]CCCO[P+]([O-])=O"  
P1P  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(C[O-])CO[P+](=O)[O-]"  
P1P  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C[O-])CO[P+](=O)[O-]"  
P1P  InChI             InChI                 1.03   "InChI=1S/C3H6O4P/c4-2-1-3-7-8(5)6/h1-3H2/q-1"  
P1P  InChIKey          InChI                 1.03   GVQSIYRMPBGDCV-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
P1P  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3-oxidopropoxy)(oxo)phosphoniumolate"  
P1P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-(oxido-oxo-phosphaniumyl)oxypropan-1-olate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P1P  "Create component"    2005-09-15  RCSB  
P1P  "Modify descriptor"   2011-06-04  RCSB  
P1P  "Modify synonyms"     2021-03-01  PDBE  
P1P  "Obsolete component"  2022-04-07  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     P1P
_pdbx_chem_comp_synonyms.name        PROPYL-1-PHOSPHATE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
