data_CP
# 
_chem_comp.id                                    CP 
_chem_comp.name                                  "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H4 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-09 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        141.020 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CP 
_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        1C9Y 
_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 
CP N    N    N 0 1 N N N -2.005 1.802  -24.467 -0.705 0.094  2.830  N    CP 1  
CP C    C    C 0 1 N N N -2.056 1.183  -23.285 -0.080 0.004  1.640  C    CP 2  
CP O    O    O 0 1 N N N -1.420 0.134  -23.201 1.125  -0.139 1.596  O    CP 3  
CP O4P  O4P  O 0 1 N N N -2.838 1.765  -22.226 -0.791 0.073  0.499  O4P  CP 4  
CP P    P    P 0 1 N N N -2.776 1.172  -20.735 -0.044 -0.034 -0.922 P    CP 5  
CP O1P  O1P  O 0 1 N N N -3.969 1.863  -19.990 0.654  -1.335 -1.015 O1P  CP 6  
CP O2P  O2P  O 0 1 N N N -2.919 -0.420 -20.770 -1.127 0.078  -2.108 O2P  CP 7  
CP O3P  O3P  O 0 1 N N N -1.385 1.577  -20.065 1.026  1.160  -1.058 O3P  CP 8  
CP HN1  1HN  H 0 1 N N N -1.450 1.389  -25.217 -1.667 0.213  2.865  HN1  CP 9  
CP HN2  2HN  H 0 1 N N N -2.532 2.672  -24.536 -0.193 0.044  3.652  HN2  CP 10 
CP HOP2 2HOP H 0 0 N N N -2.882 -0.770 -19.887 -0.639 0.009  -2.940 HOP2 CP 11 
CP HOP3 3HOP H 0 0 N N N -1.348 1.226  -19.182 0.531  1.988  -0.993 HOP3 CP 12 
# 
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 
CP N   C    SING N N 1  
CP N   HN1  SING N N 2  
CP N   HN2  SING N N 3  
CP C   O    DOUB N N 4  
CP C   O4P  SING N N 5  
CP O4P P    SING N N 6  
CP P   O1P  DOUB N N 7  
CP P   O2P  SING N N 8  
CP P   O3P  SING N N 9  
CP O2P HOP2 SING N N 10 
CP O3P HOP3 SING N N 11 
# 
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 
CP InChI            InChI                1.02b InChI=1/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/f/h4-5H,2H2 
CP InChIKey         InChI                1.02b FFQKYPRQEYGKAF-HUFPXAKNCL                                        
CP SMILES_CANONICAL CACTVS               3.341 NC(=O)O[P](O)(O)=O                                               
CP SMILES           CACTVS               3.341 NC(=O)O[P](O)(O)=O                                               
CP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=O)(N)OP(=O)(O)O                                               
CP SMILES           "OpenEye OEToolkits" 1.5.0 C(=O)(N)OP(=O)(O)O                                               
# 
_pdbx_chem_comp_identifier.comp_id           CP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "phosphono carbamate" 
# 
