data_5OF
# 
_chem_comp.id                                    5OF 
_chem_comp.name                                  "2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-29 
_chem_comp.pdbx_modified_date                    2015-11-13 
_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                        204.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5OF 
_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        4YC0 
_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 
5OF C10 C1  C 0 1 Y N N 1.739  -15.910 -5.955 1.741  0.260  0.003  C10 5OF 1  
5OF C13 C2  C 0 1 Y N N 3.121  -18.175 -5.175 2.222  -2.472 -0.004 C13 5OF 2  
5OF C15 C3  C 0 1 Y N N 3.015  -15.752 -5.455 0.661  -0.654 0.003  C15 5OF 3  
5OF O01 O1  O 0 1 N N N 5.869  -12.725 -6.594 -3.123 0.930  -0.003 O01 5OF 4  
5OF C02 C4  C 0 1 N N N 5.536  -12.839 -5.365 -3.159 -0.278 -0.001 C02 5OF 5  
5OF O03 O2  O 0 1 N N N 5.649  -11.845 -4.594 -4.341 -0.914 -0.000 O03 5OF 6  
5OF C04 C5  C 0 1 N N N 4.973  -14.157 -4.841 -1.877 -1.069 0.002  C04 5OF 7  
5OF C05 C6  C 0 1 N N N 3.560  -14.415 -5.383 -0.703 -0.125 0.001  C05 5OF 8  
5OF N06 N1  N 0 1 N N N 2.875  -13.348 -5.709 -0.902 1.160  -0.001 N06 5OF 9  
5OF N07 N2  N 0 1 N N N 1.604  -13.551 -6.209 0.142  2.084  -0.001 N07 5OF 10 
5OF C08 C7  C 0 1 N N N 0.994  -14.717 -6.340 1.435  1.696  0.001  C08 5OF 11 
5OF O09 O3  O 0 1 N N N -0.165 -14.761 -6.751 2.330  2.521  0.001  O09 5OF 12 
5OF C11 C8  C 0 1 Y N N 1.175  -17.157 -6.066 3.051  -0.215 -0.001 C11 5OF 13 
5OF C12 C9  C 0 1 Y N N 1.837  -18.301 -5.687 3.281  -1.573 -0.004 C12 5OF 14 
5OF C14 C10 C 0 1 Y N N 3.704  -16.915 -5.069 0.919  -2.025 0.005  C14 5OF 15 
5OF H1  H1  H 0 1 N N N 3.667  -19.052 -4.860 2.422  -3.533 -0.002 H1  5OF 16 
5OF H2  H2  H 0 1 N N N 5.991  -11.104 -5.080 -5.136 -0.363 -0.002 H2  5OF 17 
5OF H3  H3  H 0 1 N N N 4.934  -14.118 -3.742 -1.838 -1.696 0.893  H3  5OF 18 
5OF H4  H4  H 0 1 N N N 5.633  -14.979 -5.156 -1.837 -1.699 -0.887 H4  5OF 19 
5OF H5  H5  H 0 1 N N N 1.097  -12.740 -6.500 -0.066 3.032  -0.003 H5  5OF 20 
5OF H6  H6  H 0 1 N N N 0.175  -17.242 -6.465 3.880  0.477  -0.001 H6  5OF 21 
5OF H7  H7  H 0 1 N N N 1.371  -19.270 -5.785 4.296  -1.944 -0.007 H7  5OF 22 
5OF H8  H8  H 0 1 N N N 4.708  -16.829 -4.681 0.102  -2.732 0.005  H8  5OF 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 
5OF O09 C08 DOUB N N 1  
5OF O01 C02 DOUB N N 2  
5OF C08 N07 SING N N 3  
5OF C08 C10 SING N N 4  
5OF N07 N06 SING N N 5  
5OF C11 C10 DOUB Y N 6  
5OF C11 C12 SING Y N 7  
5OF C10 C15 SING Y N 8  
5OF N06 C05 DOUB N N 9  
5OF C12 C13 DOUB Y N 10 
5OF C15 C05 SING N N 11 
5OF C15 C14 DOUB Y N 12 
5OF C05 C04 SING N N 13 
5OF C02 C04 SING N N 14 
5OF C02 O03 SING N N 15 
5OF C13 C14 SING Y N 16 
5OF C13 H1  SING N N 17 
5OF O03 H2  SING N N 18 
5OF C04 H3  SING N N 19 
5OF C04 H4  SING N N 20 
5OF N07 H5  SING N N 21 
5OF C11 H6  SING N N 22 
5OF C12 H7  SING N N 23 
5OF C14 H8  SING N N 24 
# 
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 
5OF InChI            InChI                1.03  "InChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)" 
5OF InChIKey         InChI                1.03  ZEDQLIHBPGNGEC-UHFFFAOYSA-N                                                                
5OF SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC1=NNC(=O)c2ccccc12"                                                               
5OF SMILES           CACTVS               3.385 "OC(=O)CC1=NNC(=O)c2ccccc12"                                                               
5OF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)CC(=O)O"                                                             
5OF SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)CC(=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 
5OF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic 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 
5OF "Create component" 2015-10-29 RCSB 
5OF "Create component" 2015-11-09 RCSB 
5OF "Initial release"  2015-11-18 RCSB 
# 
