data_AS9
# 
_chem_comp.id                                    AS9 
_chem_comp.name                                  "N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 N O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY(METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        211.110 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     AS9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AS9 CAA  CAA  C 0 1 N N N -48.538 20.318 -21.335 0.753  -5.033 -0.571 CAA  AS9 1  
AS9 PAM  PAM  P 0 1 N N R -49.185 19.803 -19.743 -0.804 -4.179 -0.320 PAM  AS9 2  
AS9 OAG  OAG  O 0 1 N N N -50.066 18.514 -19.967 -1.858 -4.682 -1.268 OAG  AS9 3  
AS9 OAD  OAD  O 0 1 N N N -48.066 19.510 -18.835 -1.128 -4.570 1.222  OAD  AS9 4  
AS9 N    N    N 0 1 N N N -50.250 20.924 -19.271 -0.450 -2.559 -0.345 N    AS9 5  
AS9 CA   CA   C 0 1 N N S -50.765 20.727 -17.893 -1.445 -1.614 0.103  CA   AS9 6  
AS9 C    C    C 0 1 N N N -52.340 20.718 -17.916 -2.399 -1.244 -1.020 C    AS9 7  
AS9 OXT  OXT  O 0 1 N Y N -52.916 20.084 -17.004 -3.411 -0.436 -0.622 OXT  AS9 8  
AS9 O    O    O 0 1 N N N -52.955 21.319 -18.840 -2.272 -1.629 -2.176 O    AS9 9  
AS9 CB   CB   C 0 1 N N N -50.148 21.837 -16.976 -0.789 -0.354 0.675  CB   AS9 10 
AS9 CG   CG   C 0 1 N N N -50.204 21.600 -15.436 0.147  -0.650 1.828  CG   AS9 11 
AS9 OD2  OD2  O 0 1 N N N -49.493 20.683 -14.949 0.024  -1.567 2.628  OD2  AS9 12 
AS9 OD1  OD1  O 0 1 N N N -50.955 22.365 -14.778 1.169  0.244  1.878  OD1  AS9 13 
AS9 HAA1 1HAA H 0 0 N N N -49.366 20.423 -22.051 1.525  -4.323 -0.880 HAA1 AS9 14 
AS9 HAA2 2HAA H 0 0 N N N -48.022 21.284 -21.226 1.070  -5.517 0.357  HAA2 AS9 15 
AS9 HAA3 3HAA H 0 0 N N N -47.828 19.563 -21.704 0.643  -5.794 -1.347 HAA3 AS9 16 
AS9 HOAD HOAD H 0 0 N N N -47.260 19.447 -19.335 -1.927 -4.191 1.647  HOAD AS9 17 
AS9 H    HN   H 0 1 N N N -49.797 21.815 -19.307 -0.031 -2.216 -1.213 H    AS9 18 
AS9 HA   HA   H 0 1 N N N -50.464 19.754 -17.477 -2.037 -2.138 0.861  HA   AS9 19 
AS9 HXT  HOXT H 0 1 N Y N -53.857 20.135 -17.128 -4.011 -0.208 -1.364 HXT  AS9 20 
AS9 HB2  1HB  H 0 1 N N N -49.086 21.926 -17.249 -1.556 0.330  1.057  HB2  AS9 21 
AS9 HB3  2HB  H 0 1 N N N -50.763 22.732 -17.153 -0.222 0.165  -0.108 HB3  AS9 22 
AS9 HD1  HOD1 H 0 1 N N N -50.903 22.144 -13.856 1.809  0.102  2.609  HD1  AS9 23 
# 
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 
AS9 CAA PAM  SING N N 1  
AS9 CAA HAA1 SING N N 2  
AS9 CAA HAA2 SING N N 3  
AS9 CAA HAA3 SING N N 4  
AS9 PAM OAG  DOUB N N 5  
AS9 PAM N    SING N N 6  
AS9 PAM OAD  SING N N 7  
AS9 OAD HOAD SING N N 8  
AS9 N   CA   SING N N 9  
AS9 N   H    SING N N 10 
AS9 CA  C    SING N N 11 
AS9 CA  CB   SING N N 12 
AS9 CA  HA   SING N N 13 
AS9 C   O    DOUB N N 14 
AS9 C   OXT  SING N N 15 
AS9 OXT HXT  SING N N 16 
AS9 CB  CG   SING N N 17 
AS9 CB  HB2  SING N N 18 
AS9 CB  HB3  SING N N 19 
AS9 CG  OD2  DOUB N N 20 
AS9 CG  OD1  SING N N 21 
AS9 OD1 HD1  SING N N 22 
# 
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 
AS9 SMILES           ACDLabs              10.04 "O=C(O)C(NP(=O)(O)C)CC(=O)O"                                                                                      
AS9 InChI            InChI                1.02b "InChI=1/C5H10NO6P/c1-13(11,12)6-3(5(9)10)2-4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)(H2,6,11,12)/t3-/m0/s1/f/h6-7,9,11H" 
AS9 InChIKey         InChI                1.02b GKKRPYJQMIDFSC-LHYHFCAEDJ                                                                                         
AS9 SMILES_CANONICAL CACTVS               3.341 "C[P@](O)(=O)N[C@@H](CC(O)=O)C(O)=O"                                                                              
AS9 SMILES           CACTVS               3.341 "C[P](O)(=O)N[CH](CC(O)=O)C(O)=O"                                                                                 
AS9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[P@](=O)(N[C@@H](CC(=O)O)C(=O)O)O"                                                                              
AS9 SMILES           "OpenEye OEToolkits" 1.5.0 "CP(=O)(NC(CC(=O)O)C(=O)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 
AS9 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(R)-hydroxy(methyl)phosphoryl]-L-aspartic acid"         
AS9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(hydroxy-methyl-phosphoryl)amino]butanedioic acid" 
# 
