data_Z3P
#

_chem_comp.id                                   Z3P
_chem_comp.name                                 "3,3',3''-phosphoryltripropanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H15 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-05-11
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       266.185
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Z3P
_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       5JV9
_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
Z3P  O01   O1   O  0  1  N  N  N  -10.235  -35.492  7.195   3.894   1.576   1.469  O01   Z3P   1  
Z3P  C02   C1   C  0  1  N  N  N  -10.645  -34.379  6.767   3.998   1.155   0.341  C02   Z3P   2  
Z3P  O03   O2   O  0  1  N  N  N  -11.145  -33.538  7.560   5.213   0.989  -0.205  O03   Z3P   3  
Z3P  C04   C2   C  0  1  N  N  N  -10.562  -34.049  5.281   2.763   0.811  -0.451  C04   Z3P   4  
Z3P  C05   C3   C  0  1  N  N  N  -11.310  -32.757  4.992   1.520   1.084   0.398  C05   Z3P   5  
Z3P  P06   P1   P  0  1  N  N  N  -11.258  -32.349  3.181   0.026   0.668  -0.560  P06   Z3P   6  
Z3P  O07   O3   O  0  1  N  N  N   -9.840  -32.305  2.633   0.039   1.407  -1.842  O07   Z3P   7  
Z3P  C08   C4   C  0  1  N  N  N  -12.123  -30.720  2.983  -0.002  -1.125  -0.893  C08   Z3P   8  
Z3P  C09   C5   C  0  1  N  N  N  -11.566  -29.671  3.928  -0.054  -1.889   0.431  C09   Z3P   9  
Z3P  C10   C6   C  0  1  N  N  N  -12.266  -28.321  3.758  -0.102  -3.369   0.156  C10   Z3P  10  
Z3P  O11   O4   O  0  1  N  N  N  -11.865  -27.341  4.433  -0.096  -3.772  -0.984  O11   Z3P  11  
Z3P  O12   O5   O  0  1  N  N  N  -13.228  -28.182  2.951  -0.152  -4.241   1.175  O12   Z3P  12  
Z3P  C13   C7   C  0  1  N  N  N  -12.276  -33.605  2.245  -1.457   1.132   0.394  C13   Z3P  13  
Z3P  C14   C8   C  0  1  N  N  N  -13.696  -33.688  2.806  -2.706   0.899  -0.459  C14   Z3P  14  
Z3P  C15   C9   C  0  1  N  N  N  -14.575  -34.787  2.200  -3.932   1.268   0.335  C15   Z3P  15  
Z3P  O16   O6   O  0  1  N  N  N  -14.054  -35.787  1.635  -3.819   1.676   1.467  O16   Z3P  16  
Z3P  O17   O7   O  0  1  N  N  N  -15.838  -34.701  2.284  -5.150   1.144  -0.215  O17   Z3P  17  
Z3P  H1    H1   H  0  1  N  N  N  -11.141  -33.892  8.441   5.975   1.220   0.343  H1    Z3P  18  
Z3P  H041  H2   H  0  0  N  N  N   -9.507  -33.931  4.992   2.728   1.421  -1.353  H041  Z3P  19  
Z3P  H042  H3   H  0  0  N  N  N  -11.012  -34.868  4.700   2.790  -0.243  -0.726  H042  Z3P  20  
Z3P  H051  H4   H  0  0  N  N  N  -12.358  -32.870  5.305   1.555   0.474   1.301  H051  Z3P  21  
Z3P  H052  H5   H  0  0  N  N  N  -10.845  -31.937  5.559   1.492   2.138   0.673  H052  Z3P  22  
Z3P  H081  H7   H  0  0  N  N  N  -11.994  -30.372  1.948  -0.882  -1.370  -1.488  H081  Z3P  23  
Z3P  H082  H8   H  0  0  N  N  N  -13.194  -30.857  3.194   0.897  -1.406  -1.440  H082  Z3P  24  
Z3P  H091  H9   H  0  0  N  N  N  -11.705  -30.016  4.963   0.835  -1.658   1.019  H091  Z3P  25  
Z3P  H092  H10  H  0  0  N  N  N  -10.493  -29.543  3.725  -0.944  -1.593   0.987  H092  Z3P  26  
Z3P  H3    H11  H  0  1  N  N  N  -13.534  -27.283  2.974  -0.182  -5.181   0.949  H3    Z3P  27  
Z3P  H131  H12  H  0  0  N  N  N  -12.324  -33.312  1.186  -1.514   0.522   1.296  H131  Z3P  28  
Z3P  H132  H13  H  0  0  N  N  N  -11.797  -34.592  2.331  -1.397   2.184   0.670  H132  Z3P  29  
Z3P  H141  H14  H  0  0  N  N  N  -13.624  -33.869  3.889  -2.654   1.516  -1.356  H141  Z3P  30  
Z3P  H142  H15  H  0  0  N  N  N  -14.189  -32.721  2.628  -2.760  -0.152  -0.744  H142  Z3P  31  
Z3P  H4    H16  H  0  1  N  N  N  -16.235  -35.462  1.877  -5.907   1.393   0.333  H4    Z3P  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
Z3P  O01  C02   DOUB  N  N   1  
Z3P  C02  O03   SING  N  N   2  
Z3P  C02  C04   SING  N  N   3  
Z3P  C04  C05   SING  N  N   4  
Z3P  C05  P06   SING  N  N   5  
Z3P  P06  O07   DOUB  N  N   6  
Z3P  P06  C08   SING  N  N   7  
Z3P  P06  C13   SING  N  N   8  
Z3P  C08  C09   SING  N  N   9  
Z3P  C09  C10   SING  N  N  10  
Z3P  C10  O11   DOUB  N  N  11  
Z3P  C10  O12   SING  N  N  12  
Z3P  C13  C14   SING  N  N  13  
Z3P  C14  C15   SING  N  N  14  
Z3P  C15  O16   DOUB  N  N  15  
Z3P  C15  O17   SING  N  N  16  
Z3P  O03  H1    SING  N  N  17  
Z3P  C04  H041  SING  N  N  18  
Z3P  C04  H042  SING  N  N  19  
Z3P  C05  H051  SING  N  N  20  
Z3P  C05  H052  SING  N  N  21  
Z3P  C08  H081  SING  N  N  22  
Z3P  C08  H082  SING  N  N  23  
Z3P  C09  H091  SING  N  N  24  
Z3P  C09  H092  SING  N  N  25  
Z3P  O12  H3    SING  N  N  26  
Z3P  C13  H131  SING  N  N  27  
Z3P  C13  H132  SING  N  N  28  
Z3P  C14  H141  SING  N  N  29  
Z3P  C14  H142  SING  N  N  30  
Z3P  O17  H4    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
Z3P  SMILES            ACDLabs               12.01  "O=C(O)CCP(=O)(CCC(=O)O)CCC(=O)O"  
Z3P  InChI             InChI                 1.03   "InChI=1S/C9H15O7P/c10-7(11)1-4-17(16,5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)"  
Z3P  InChIKey          InChI                 1.03   XJGZCDJZBUBTKW-UHFFFAOYSA-N  
Z3P  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CC[P](=O)(CCC(O)=O)CCC(O)=O"  
Z3P  SMILES            CACTVS                3.385  "OC(=O)CC[P](=O)(CCC(O)=O)CCC(O)=O"  
Z3P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "C(CP(=O)(CCC(=O)O)CCC(=O)O)C(=O)O"  
Z3P  SMILES            "OpenEye OEToolkits"  2.0.4  "C(CP(=O)(CCC(=O)O)CCC(=O)O)C(=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
Z3P  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,3',3''-phosphoryltripropanoic acid"  
Z3P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.4  "3-[bis(3-hydroxy-3-oxopropyl)phosphoryl]propanoic 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
Z3P  "Create component"  2016-05-11  RCSB  
Z3P  "Initial release"   2019-03-27  RCSB  
##
