data_3CR
# 
_chem_comp.id                                    3CR 
_chem_comp.name                                  "(2E)-2-(hydroxyimino)-3-phenylpropanoic 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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-30 
_chem_comp.pdbx_modified_date                    2015-02-06 
_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                     3CR 
_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        4U6Q 
_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 
3CR O01 O01 O 0 1 N N N 5.057 27.334 -20.991 2.604  1.631  0.971  O01 3CR 1  
3CR C02 C02 C 0 1 N N N 4.937 28.588 -20.983 1.630  1.241  0.127  C02 3CR 2  
3CR O03 O03 O 0 1 N N N 5.509 29.279 -21.867 0.872  2.064  -0.348 O03 3CR 3  
3CR C04 C04 C 0 1 N N N 4.123 29.252 -19.925 1.483  -0.184 -0.222 C04 3CR 4  
3CR N05 N05 N 0 1 N N N 3.082 28.634 -19.441 2.289  -1.060 0.283  N05 3CR 5  
3CR O06 O06 O 0 1 N N N 2.449 29.076 -18.395 2.148  -2.429 -0.052 O06 3CR 6  
3CR C07 C07 C 0 1 N N N 4.492 30.626 -19.473 0.393  -0.620 -1.167 C07 3CR 7  
3CR C08 C08 C 0 1 Y N N 5.357 30.737 -18.265 -0.952 -0.357 -0.539 C08 3CR 8  
3CR C09 C09 C 0 1 Y N N 6.467 31.566 -18.287 -1.552 -1.327 0.242  C09 3CR 9  
3CR C10 C10 C 0 1 Y N N 7.275 31.672 -17.165 -2.785 -1.086 0.818  C10 3CR 10 
3CR C11 C11 C 0 1 Y N N 6.972 30.946 -16.023 -3.418 0.126  0.614  C11 3CR 11 
3CR C12 C12 C 0 1 Y N N 5.863 30.113 -16.001 -2.818 1.096  -0.166 C12 3CR 12 
3CR C13 C13 C 0 1 Y N N 5.055 30.011 -17.123 -1.582 0.857  -0.739 C13 3CR 13 
3CR H1  H1  H 0 1 N N N 5.605 27.073 -21.721 2.661  2.576  1.170  H1  3CR 14 
3CR H2  H2  H 0 1 N N N 1.724 28.496 -18.195 2.795  -3.007 0.374  H2  3CR 15 
3CR H3  H3  H 0 1 N N N 5.020 31.117 -20.304 0.474  -0.061 -2.099 H3  3CR 16 
3CR H4  H4  H 0 1 N N N 3.558 31.167 -19.262 0.495  -1.686 -1.373 H4  3CR 17 
3CR H5  H5  H 0 1 N N N 6.703 32.129 -19.178 -1.057 -2.274 0.401  H5  3CR 18 
3CR H6  H6  H 0 1 N N N 8.139 32.319 -17.181 -3.254 -1.844 1.428  H6  3CR 19 
3CR H7  H7  H 0 1 N N N 7.601 31.029 -15.149 -4.382 0.314  1.064  H7  3CR 20 
3CR H8  H8  H 0 1 N N N 5.630 29.545 -15.112 -3.312 2.043  -0.326 H8  3CR 21 
3CR H9  H9  H 0 1 N N N 4.189 29.365 -17.107 -1.112 1.616  -1.345 H9  3CR 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 
3CR O03 C02 DOUB N N 1  
3CR O01 C02 SING N N 2  
3CR C02 C04 SING N N 3  
3CR C04 C07 SING N N 4  
3CR C04 N05 DOUB N E 5  
3CR C07 C08 SING N N 6  
3CR N05 O06 SING N N 7  
3CR C09 C08 DOUB Y N 8  
3CR C09 C10 SING Y N 9  
3CR C08 C13 SING Y N 10 
3CR C10 C11 DOUB Y N 11 
3CR C13 C12 DOUB Y N 12 
3CR C11 C12 SING Y N 13 
3CR O01 H1  SING N N 14 
3CR O06 H2  SING N N 15 
3CR C07 H3  SING N N 16 
3CR C07 H4  SING N N 17 
3CR C09 H5  SING N N 18 
3CR C10 H6  SING N N 19 
3CR C11 H7  SING N N 20 
3CR C12 H8  SING N N 21 
3CR C13 H9  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 
3CR SMILES           ACDLabs              12.01 "O=C(O)\C(=N\O)Cc1ccccc1"                                                         
3CR InChI            InChI                1.03  "InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8+" 
3CR InChIKey         InChI                1.03  PNTMGOUAICFJQK-CSKARUKUSA-N                                                       
3CR SMILES_CANONICAL CACTVS               3.385 "O/N=C(Cc1ccccc1)/C(O)=O"                                                         
3CR SMILES           CACTVS               3.385 "ON=C(Cc1ccccc1)C(O)=O"                                                           
3CR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C/C(=N\O)/C(=O)O"                                                      
3CR SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(=NO)C(=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 
3CR "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-2-(hydroxyimino)-3-phenylpropanoic acid" 
3CR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E)-2-hydroxyimino-3-phenyl-propanoic 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 
3CR "Create component" 2014-07-30 RCSB 
3CR "Initial release"  2015-02-11 RCSB 
# 
