data_ZZ8
#

_chem_comp.id                                   ZZ8
_chem_comp.name                                 "2-(ACETYLAMINO)BENZOIC ACID"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H9 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-ACETYLANTHRANILATE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-05-22
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       179.173
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZZ8
_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       2WJ6
_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
ZZ8  O21   O21   O  0  1  N  N  N  18.831  33.511  115.569   2.651  -0.839   0.595  O21   ZZ8   1  
ZZ8  C8    C8    C  0  1  N  N  N  19.372  34.636  115.596   2.427   0.240   0.089  C8    ZZ8   2  
ZZ8  C11   C11   C  0  1  N  N  N  20.862  34.742  115.333   3.553   1.216  -0.137  C11   ZZ8   3  
ZZ8  N7    N7    N  0  1  N  N  N  18.826  35.847  115.866   1.171   0.565  -0.277  N7    ZZ8   4  
ZZ8  C6    C6    C  0  1  Y  N  N  17.647  36.072  116.493   0.152  -0.380  -0.181  C6    ZZ8   5  
ZZ8  C1    C1    C  0  1  Y  N  N  17.641  37.059  117.509   0.450  -1.735  -0.227  C1    ZZ8   6  
ZZ8  C2    C2    C  0  1  Y  N  N  16.532  37.282  118.306  -0.561  -2.670  -0.132  C2    ZZ8   7  
ZZ8  C3    C3    C  0  1  Y  N  N  15.361  36.513  118.155  -1.879  -2.265   0.010  C3    ZZ8   8  
ZZ8  C4    C4    C  0  1  Y  N  N  15.329  35.509  117.167  -2.194  -0.925   0.058  C4    ZZ8   9  
ZZ8  C5    C5    C  0  1  Y  N  N  16.426  35.246  116.312  -1.181   0.033  -0.032  C5    ZZ8  10  
ZZ8  C10   C10   C  0  1  N  N  N  16.326  34.170  115.271  -1.511   1.469   0.024  C10   ZZ8  11  
ZZ8  O12   O12   O  0  1  N  N  N  15.902  33.037  115.577  -0.640   2.299  -0.149  O12   ZZ8  12  
ZZ8  O13   O13   O  0  1  N  N  N  16.620  34.408  114.077  -2.777   1.860   0.266  O13   ZZ8  13  
ZZ8  H111  H111  H  0  0  N  N  N  21.042  34.768  114.248   4.487   0.780   0.215  H111  ZZ8  14  
ZZ8  H112  H112  H  0  0  N  N  N  21.250  35.664  115.791   3.633   1.438  -1.201  H112  ZZ8  15  
ZZ8  H113  H113  H  0  0  N  N  N  21.374  33.871  115.769   3.352   2.136   0.412  H113  ZZ8  16  
ZZ8  H7    H7    H  0  1  N  N  N  19.344  36.651  115.574   0.976   1.456  -0.607  H7    ZZ8  17  
ZZ8  H1    H1    H  0  1  N  N  N  18.528  37.655  117.666   1.475  -2.059  -0.338  H1    ZZ8  18  
ZZ8  H2    H2    H  0  1  N  N  N  16.565  38.058  119.056  -0.324  -3.723  -0.168  H2    ZZ8  19  
ZZ8  H3    H3    H  0  1  N  N  N  14.503  36.690  118.786  -2.663  -3.005   0.084  H3    ZZ8  20  
ZZ8  H4    H4    H  0  1  N  N  N  14.432  34.917  117.058  -3.223  -0.615   0.168  H4    ZZ8  21  
ZZ8  H13   H13   H  0  1  N  N  N  16.463  33.633  113.551  -2.944   2.812   0.294  H13   ZZ8  22  
#   #
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
ZZ8  O21  C8    DOUB  N  N   1  
ZZ8  C8   C11   SING  N  N   2  
ZZ8  C8   N7    SING  N  N   3  
ZZ8  N7   C6    SING  N  N   4  
ZZ8  C6   C1    SING  Y  N   5  
ZZ8  C6   C5    DOUB  Y  N   6  
ZZ8  C1   C2    DOUB  Y  N   7  
ZZ8  C2   C3    SING  Y  N   8  
ZZ8  C3   C4    DOUB  Y  N   9  
ZZ8  C4   C5    SING  Y  N  10  
ZZ8  C5   C10   SING  N  N  11  
ZZ8  C10  O12   DOUB  N  N  12  
ZZ8  C10  O13   SING  N  N  13  
ZZ8  C11  H111  SING  N  N  14  
ZZ8  C11  H112  SING  N  N  15  
ZZ8  C11  H113  SING  N  N  16  
ZZ8  N7   H7    SING  N  N  17  
ZZ8  C1   H1    SING  N  N  18  
ZZ8  C2   H2    SING  N  N  19  
ZZ8  C3   H3    SING  N  N  20  
ZZ8  C4   H4    SING  N  N  21  
ZZ8  O13  H13   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
ZZ8  SMILES            ACDLabs               10.04  "O=C(Nc1ccccc1C(=O)O)C"  
ZZ8  SMILES_CANONICAL  CACTVS                3.352  "CC(=O)Nc1ccccc1C(O)=O"  
ZZ8  SMILES            CACTVS                3.352  "CC(=O)Nc1ccccc1C(O)=O"  
ZZ8  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "CC(=O)Nc1ccccc1C(=O)O"  
ZZ8  SMILES            "OpenEye OEToolkits"  1.6.1  "CC(=O)Nc1ccccc1C(=O)O"  
ZZ8  InChI             InChI                 1.03   "InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)"  
ZZ8  InChIKey          InChI                 1.03   QSACCXVHEVWNMX-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
ZZ8  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-(acetylamino)benzoic acid"  
ZZ8  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "2-acetamidobenzoic 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
ZZ8  "Create component"      2009-05-22  EBI   
ZZ8  "Modify aromatic_flag"  2011-06-04  RCSB  
ZZ8  "Modify descriptor"     2011-06-04  RCSB  
ZZ8  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ZZ8
_pdbx_chem_comp_synonyms.name        N-ACETYLANTHRANILATE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
