data_CIT
#

_chem_comp.id                                   CIT
_chem_comp.name                                 "CITRIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H8 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                       192.124
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CIT
_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       1CZ9
_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
CIT  C1   C1   C  0  1  N  N  N  68.418  48.385  33.023   0.412  -0.006   2.479  C1   CIT   1  
CIT  O1   O1   O  0  1  N  N  N  68.820  47.571  32.398  -0.446   0.836   2.368  O1   CIT   2  
CIT  O2   O2   O  0  1  N  N  N  68.637  49.556  32.978   0.812  -0.400   3.698  O2   CIT   3  
CIT  C2   C2   C  0  1  N  N  N  67.483  48.069  34.223   1.032  -0.616   1.249  C2   CIT   4  
CIT  C3   C3   C  0  1  N  N  N  65.935  48.115  34.049   0.402   0.002   0.000  C3   CIT   5  
CIT  O7   O7   O  0  1  N  N  N  65.489  49.422  33.583   0.631   1.412   0.000  O7   CIT   6  
CIT  C4   C4   C  0  1  N  N  N  65.539  47.145  32.912   1.032  -0.616  -1.249  C4   CIT   7  
CIT  C5   C5   C  0  1  N  N  N  64.042  46.992  32.792   0.412  -0.006  -2.479  C5   CIT   8  
CIT  O3   O3   O  0  1  N  N  N  63.650  46.281  31.741  -0.446   0.836  -2.368  O3   CIT   9  
CIT  O4   O4   O  0  1  N  N  N  63.222  47.369  33.585   0.812  -0.400  -3.698  O4   CIT  10  
CIT  C6   C6   C  0  1  N  N  N  65.260  47.776  35.354  -1.080  -0.265   0.000  C6   CIT  11  
CIT  O5   O5   O  0  1  N  N  N  65.325  46.558  35.726  -1.860   0.656   0.000  O5   CIT  12  
CIT  O6   O6   O  0  1  N  N  N  64.722  48.718  36.017  -1.533  -1.529   0.000  O6   CIT  13  
CIT  HO2  HO2  H  0  1  N  N  N  68.290  50.257  33.516   0.414  -0.009   4.488  HO2  CIT  14  
CIT  H21  1H2  H  0  1  N  N  N  67.760  47.068  34.629   2.105  -0.422   1.249  H21  CIT  15  
CIT  H22  2H2  H  0  1  N  N  N  67.760  48.739  35.069   0.858  -1.692   1.249  H22  CIT  16  
CIT  HO7  HO7  H  0  1  N  N  N  64.545  49.450  33.476   1.590   1.540   0.000  HO7  CIT  17  
CIT  H41  1H4  H  0  1  N  N  N  65.992  47.453  31.941   2.105  -0.422  -1.249  H41  CIT  18  
CIT  H42  2H4  H  0  1  N  N  N  66.037  46.155  33.033   0.858  -1.692  -1.249  H42  CIT  19  
CIT  HO4  HO4  H  0  1  N  N  N  62.279  47.272  33.509   0.414  -0.009  -4.488  HO4  CIT  20  
CIT  HO6  HO6  H  0  1  N  N  N  64.296  48.504  36.839  -2.485  -1.701   0.000  HO6  CIT  21  
#   #
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
CIT  C1  O1   DOUB  N  N   1  
CIT  C1  O2   SING  N  N   2  
CIT  C1  C2   SING  N  N   3  
CIT  O2  HO2  SING  N  N   4  
CIT  C2  C3   SING  N  N   5  
CIT  C2  H21  SING  N  N   6  
CIT  C2  H22  SING  N  N   7  
CIT  C3  O7   SING  N  N   8  
CIT  C3  C4   SING  N  N   9  
CIT  C3  C6   SING  N  N  10  
CIT  O7  HO7  SING  N  N  11  
CIT  C4  C5   SING  N  N  12  
CIT  C4  H41  SING  N  N  13  
CIT  C4  H42  SING  N  N  14  
CIT  C5  O3   DOUB  N  N  15  
CIT  C5  O4   SING  N  N  16  
CIT  O4  HO4  SING  N  N  17  
CIT  C6  O5   DOUB  N  N  18  
CIT  C6  O6   SING  N  N  19  
CIT  O6  HO6  SING  N  N  20  
#   #
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
CIT  SMILES            ACDLabs               10.04  "O=C(O)CC(O)(C(=O)O)CC(=O)O"  
CIT  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)CC(O)(CC(O)=O)C(O)=O"  
CIT  SMILES            CACTVS                3.341  "OC(=O)CC(O)(CC(O)=O)C(O)=O"  
CIT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(C(=O)O)C(CC(=O)O)(C(=O)O)O"  
CIT  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C(=O)O)C(CC(=O)O)(C(=O)O)O"  
CIT  InChI             InChI                 1.03   "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"  
CIT  InChIKey          InChI                 1.03   KRKNYBCHXYNGOX-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
CIT  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-hydroxypropane-1,2,3-tricarboxylic acid"  
CIT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-hydroxypropane-1,2,3-tricarboxylic 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
CIT  "Create component"   1999-07-08  RCSB  
CIT  "Modify descriptor"  2011-06-04  RCSB  
##
