data_514
# 
_chem_comp.id                                    514 
_chem_comp.name                                  (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-10-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        267.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     514 
_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        2C4G 
_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 
514 O1   O1   O 0 1 N N N -19.171 212.447 104.513 4.489  2.524  -0.001 O1   514 1  
514 C2   C2   C 0 1 N N N -13.882 214.340 102.466 0.142  -0.815 0.000  C2   514 2  
514 N3   N3   N 0 1 N N N -15.275 213.960 100.879 1.488  -2.527 0.001  N3   514 3  
514 N4   N4   N 0 1 N N N -14.168 214.327 101.102 0.250  -2.186 0.001  N4   514 4  
514 C5   C5   C 0 1 Y N N -11.000 215.188 104.767 -3.397 0.091  0.000  C5   514 5  
514 C6   C6   C 0 1 Y N N -9.810  214.701 104.112 -4.644 -0.541 -0.001 C6   514 6  
514 C7   C7   C 0 1 Y N N -10.855 216.119 105.858 -3.328 1.487  0.005  C7   514 7  
514 C8   C8   C 0 1 N N N -12.284 214.768 104.364 -2.158 -0.714 0.000  C8   514 8  
514 C9   C9   C 0 1 Y N N -8.524  215.131 104.534 -5.796 0.217  -0.001 C9   514 9  
514 C10  C10  C 0 1 Y N N -9.565  216.544 106.274 -4.488 2.231  -0.001 C10  514 10 
514 O11  O11  O 0 1 N N N -13.081 214.431 105.235 -2.221 -1.927 0.000  O11  514 11 
514 N12  N12  N 0 1 N N N -12.593 214.748 103.043 -0.957 -0.102 0.000  N12  514 12 
514 C13  C13  C 0 1 Y N N -8.397  216.049 105.611 -5.720 1.599  -0.002 C13  514 13 
514 C14  C14  C 0 1 N N N -15.933 213.662 102.070 2.313  -1.470 0.001  C14  514 14 
514 C15  C15  C 0 1 N N N -15.143 213.871 103.087 1.545  -0.319 0.000  C15  514 15 
514 C16  C16  C 0 1 N N N -15.708 213.600 104.414 2.385  0.807  0.000  C16  514 16 
514 N17  N17  N 1 1 N N N -17.070 213.167 103.986 3.654  0.475  0.001  N17  514 17 
514 C18  C18  C 0 1 N N N -17.266 213.182 102.501 3.747  -0.993 -0.004 C18  514 18 
514 C19  C19  C 0 1 N N N -18.043 212.797 104.882 4.688  1.326  0.000  C19  514 19 
514 C20  C20  C 0 1 N N N -17.733 212.824 106.384 6.099  0.797  0.000  C20  514 20 
514 H6   H6   H 0 1 N N N -9.900  213.988 103.275 -4.705 -1.619 -0.001 H6   514 21 
514 H7   H7   H 0 1 N N N -11.751 216.504 106.373 -2.368 1.981  0.006  H7   514 22 
514 H9   H9   H 0 1 N N N -7.622  214.752 104.025 -6.761 -0.270 -0.001 H9   514 23 
514 H10  H10  H 0 1 N N N -9.463  217.257 107.109 -4.436 3.310  -0.002 H10  514 24 
514 H13  H13  H 0 1 N N N -7.397  216.381 105.937 -6.626 2.187  -0.002 H13  514 25 
514 H16  H16  H 0 1 N N N -15.262 213.689 105.419 2.027  1.827  0.000  H16  514 26 
514 H181 1H18 H 0 0 N N N -17.608 212.223 102.046 4.260  -1.343 -0.900 H181 514 27 
514 H182 2H18 H 0 0 N N N -18.138 213.771 102.132 4.265  -1.338 0.890  H182 514 28 
514 H201 1H20 H 0 0 N N N -16.716 213.139 106.716 6.800  1.632  0.000  H201 514 29 
514 H202 2H20 H 0 0 N N N -17.959 211.822 106.817 6.259  0.189  0.891  H202 514 30 
514 H203 3H20 H 0 0 N N N -18.493 213.458 106.898 6.259  0.188  -0.889 H203 514 31 
# 
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 
514 O1  C19  DOUB N N 1  
514 C2  N4   SING N N 2  
514 C2  N12  DOUB N E 3  
514 C2  C15  SING N N 4  
514 N3  N4   DOUB N N 5  
514 N3  C14  SING N N 6  
514 C5  C6   DOUB Y N 7  
514 C5  C7   SING Y N 8  
514 C5  C8   SING N N 9  
514 C6  C9   SING Y N 10 
514 C6  H6   SING N N 11 
514 C7  C10  DOUB Y N 12 
514 C7  H7   SING N N 13 
514 C8  O11  DOUB N N 14 
514 C8  N12  SING N N 15 
514 C9  C13  DOUB Y N 16 
514 C9  H9   SING N N 17 
514 C10 C13  SING Y N 18 
514 C10 H10  SING N N 19 
514 C13 H13  SING N N 20 
514 C14 C15  DOUB N N 21 
514 C14 C18  SING N N 22 
514 C15 C16  SING N N 23 
514 C16 N17  DOUB N N 24 
514 C16 H16  SING N N 25 
514 N17 C18  SING N N 26 
514 N17 C19  SING N N 27 
514 C18 H181 SING N N 28 
514 C18 H182 SING N N 29 
514 C19 C20  SING N N 30 
514 C20 H201 SING N N 31 
514 C20 H202 SING N N 32 
514 C20 H203 SING N N 33 
# 
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 
514 SMILES           ACDLabs              10.04 O=C([N+]3=CC=2C(=N/C(=O)c1ccccc1)\N=NC=2C3)C                                                              
514 InChI            InChI                1.02b InChI=1/C14H11N4O2/c1-9(19)18-7-11-12(8-18)16-17-13(11)15-14(20)10-5-3-2-4-6-10/h2-7H,8H2,1H3/q+1/b15-13+ 
514 InChIKey         InChI                1.02b SWJVFMCHEFMLDD-FYWRMAATBR                                                                                 
514 SMILES_CANONICAL CACTVS               3.341 CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3                                                                 
514 SMILES           CACTVS               3.341 CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3                                                                 
514 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)[N+]1=CC\2=C(C1)N=N/C2=N/C(=O)c3ccccc3                                                              
514 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3                                                                 
# 
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 
514 "SYSTEMATIC NAME" ACDLabs              10.04 (3E)-5-acetyl-3-[(phenylcarbonyl)imino]-3,6-dihydropyrrolo[3,4-c]pyrazol-5-ium 
514 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (NE)-N-(5-ethanoyl-6H-pyrrolo[4,3-d]pyrazol-5-ium-3-ylidene)benzamide          
# 
