data_ZZA
# 
_chem_comp.id                                    ZZA 
_chem_comp.name                                  "1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-27 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        188.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZA 
_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        2VCW 
_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 
ZZA O1  O1  O 0 1 N N N 4.670 12.177 4.899  4.670 12.177 4.899  O1  ZZA 1  
ZZA C2  C2  C 0 1 N N N 4.367 13.417 4.475  4.367 13.417 4.475  C2  ZZA 2  
ZZA O3  O3  O 0 1 N N N 3.948 14.225 5.279  3.948 14.225 5.279  O3  ZZA 3  
ZZA C4  C4  C 0 1 Y N N 4.540 13.798 3.055  4.540 13.798 3.055  C4  ZZA 4  
ZZA C5  C5  C 0 1 Y N N 5.074 12.993 2.016  5.074 12.993 2.016  C5  ZZA 5  
ZZA N6  N6  N 0 1 Y N N 5.062 13.698 0.909  5.062 13.698 0.909  N6  ZZA 6  
ZZA N7  N7  N 0 1 Y N N 4.522 14.971 1.176  4.522 14.971 1.176  N7  ZZA 7  
ZZA C8  C8  C 0 1 Y N N 4.218 15.023 2.491  4.218 15.023 2.491  C8  ZZA 8  
ZZA C9  C9  C 0 1 Y N N 4.354 16.024 0.246  4.354 16.024 0.246  C9  ZZA 9  
ZZA C10 C10 C 0 1 Y N N 3.384 17.013 0.451  3.384 17.013 0.451  C10 ZZA 10 
ZZA C11 C11 C 0 1 Y N N 3.246 18.048 -0.457 3.246 18.048 -0.457 C11 ZZA 11 
ZZA C12 C12 C 0 1 Y N N 4.061 18.113 -1.578 4.061 18.113 -1.578 C12 ZZA 12 
ZZA C13 C13 C 0 1 Y N N 5.021 17.136 -1.796 5.021 17.136 -1.796 C13 ZZA 13 
ZZA C14 C14 C 0 1 Y N N 5.170 16.099 -0.884 5.170 16.099 -0.884 C14 ZZA 14 
ZZA H1  H1  H 0 1 N N N 4.500 12.110 5.831  4.500 12.110 5.831  H1  ZZA 15 
ZZA H5  H5  H 0 1 N N N 5.428 11.978 2.118  5.428 11.978 2.118  H5  ZZA 16 
ZZA H8  H8  H 0 1 N N N 3.798 15.871 3.012  3.798 15.870 3.012  H8  ZZA 17 
ZZA H10 H10 H 0 1 N N N 2.743 16.968 1.319  2.743 16.968 1.319  H10 ZZA 18 
ZZA H14 H14 H 0 1 N N N 5.924 15.344 -1.051 5.924 15.344 -1.051 H14 ZZA 19 
ZZA H11 H11 H 0 1 N N N 2.499 18.810 -0.292 2.499 18.810 -0.292 H11 ZZA 20 
ZZA H12 H12 H 0 1 N N N 3.948 18.925 -2.281 3.948 18.925 -2.281 H12 ZZA 21 
ZZA H13 H13 H 0 1 N N N 5.651 17.181 -2.672 5.651 17.181 -2.672 H13 ZZA 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 
ZZA O1  C2  SING N N 1  
ZZA C2  O3  DOUB N N 2  
ZZA C2  C4  SING N N 3  
ZZA C4  C5  SING Y N 4  
ZZA C4  C8  DOUB Y N 5  
ZZA C5  N6  DOUB Y N 6  
ZZA N6  N7  SING Y N 7  
ZZA N7  C8  SING Y N 8  
ZZA N7  C9  SING Y N 9  
ZZA C9  C10 SING Y N 10 
ZZA C9  C14 DOUB Y N 11 
ZZA C10 C11 DOUB Y N 12 
ZZA C11 C12 SING Y N 13 
ZZA C12 C13 DOUB Y N 14 
ZZA C13 C14 SING Y N 15 
ZZA O1  H1  SING N N 16 
ZZA C5  H5  SING N N 17 
ZZA C8  H8  SING N N 18 
ZZA C10 H10 SING N N 19 
ZZA C14 H14 SING N N 20 
ZZA C11 H11 SING N N 21 
ZZA C12 H12 SING N N 22 
ZZA C13 H13 SING N N 23 
# 
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 
ZZA SMILES           ACDLabs              10.04 "O=C(O)c1cn(nc1)c2ccccc2"                                                  
ZZA SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1cnn(c1)c2ccccc2"                                                  
ZZA SMILES           CACTVS               3.341 "OC(=O)c1cnn(c1)c2ccccc2"                                                  
ZZA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)n2cc(cn2)C(=O)O"                                                
ZZA SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)n2cc(cn2)C(=O)O"                                                
ZZA InChI            InChI                1.03  "InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)" 
ZZA InChIKey         InChI                1.03  ZROILLPDIUNLSE-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 
ZZA "SYSTEMATIC NAME" ACDLabs              10.04 "1-phenyl-1H-pyrazole-4-carboxylic acid" 
ZZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-phenylpyrazole-4-carboxylic 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 
ZZA "Create component"     2007-09-27 RCSB 
ZZA "Modify aromatic_flag" 2011-06-04 RCSB 
ZZA "Modify descriptor"    2011-06-04 RCSB 
# 
