data_ZZ1
# 
_chem_comp.id                                    ZZ1 
_chem_comp.name                                  4-METHYL-2H-CHROMEN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-METHYLUMBELLIFERYL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-24 
_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                        160.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZ1 
_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        2CIP 
_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 
ZZ1 O8   O8   O 0 1 N N N 11.439 37.677 12.114 3.058  -1.197 0.000  O8   ZZ1 1  
ZZ1 C8   C8   C 0 1 Y N N 12.169 38.016 13.094 1.967  -0.656 0.000  C8   ZZ1 2  
ZZ1 O1   O1   O 0 1 Y N N 13.339 37.303 13.305 0.861  -1.415 0.000  O1   ZZ1 3  
ZZ1 C11  C11  C 0 1 Y N N 14.220 37.578 14.319 -0.372 -0.864 0.000  C11  ZZ1 4  
ZZ1 C10  C10  C 0 1 Y N N 15.377 36.816 14.452 -1.508 -1.664 0.000  C10  ZZ1 5  
ZZ1 C1   C1   C 0 1 Y N N 16.327 37.122 15.447 -2.757 -1.080 0.000  C1   ZZ1 6  
ZZ1 C2   C2   C 0 1 Y N N 16.073 38.170 16.311 -2.893 0.301  -0.001 C2   ZZ1 7  
ZZ1 C3   C3   C 0 1 Y N N 14.910 38.941 16.174 -1.790 1.107  -0.001 C3   ZZ1 8  
ZZ1 C4   C4   C 0 1 Y N N 13.979 38.657 15.173 -0.514 0.535  0.005  C4   ZZ1 9  
ZZ1 C5   C5   C 0 1 Y N N 12.714 39.444 14.971 0.690  1.371  0.000  C5   ZZ1 10 
ZZ1 C6   C6   C 0 1 N N N 12.379 40.608 15.869 0.588  2.875  0.000  C6   ZZ1 11 
ZZ1 C7   C7   C 0 1 Y N N 11.853 39.092 13.936 1.899  0.754  0.000  C7   ZZ1 12 
ZZ1 H10  H10  H 0 1 N N N 15.552 35.965 13.773 -1.413 -2.739 0.000  H10  ZZ1 13 
ZZ1 H1   H1   H 0 1 N N N 17.257 36.535 15.535 -3.639 -1.704 0.000  H1   ZZ1 14 
ZZ1 H2   H2   H 0 1 N N N 16.791 38.402 17.115 -3.879 0.743  -0.001 H2   ZZ1 15 
ZZ1 H3   H3   H 0 1 N N N 14.729 39.782 16.865 -1.902 2.181  -0.002 H3   ZZ1 16 
ZZ1 H6C1 1H6C H 0 0 N N N 13.069 40.890 16.698 1.589  3.307  0.000  H6C1 ZZ1 17 
ZZ1 H6C2 2H6C H 0 0 N N N 11.363 40.442 16.297 0.051  3.202  -0.891 H6C2 ZZ1 18 
ZZ1 H6C3 3H6C H 0 0 N N N 12.208 41.507 15.232 0.051  3.202  0.889  H6C3 ZZ1 19 
ZZ1 H7   H7   H 0 1 N N N 10.921 39.660 13.778 2.806  1.340  0.000  H7   ZZ1 20 
# 
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 
ZZ1 O8  C8   DOUB N N 1  
ZZ1 C8  O1   SING Y N 2  
ZZ1 C8  C7   SING Y N 3  
ZZ1 O1  C11  SING Y N 4  
ZZ1 C11 C10  DOUB Y N 5  
ZZ1 C11 C4   SING Y N 6  
ZZ1 C10 C1   SING Y N 7  
ZZ1 C10 H10  SING N N 8  
ZZ1 C1  C2   DOUB Y N 9  
ZZ1 C1  H1   SING N N 10 
ZZ1 C2  C3   SING Y N 11 
ZZ1 C2  H2   SING N N 12 
ZZ1 C3  C4   DOUB Y N 13 
ZZ1 C3  H3   SING N N 14 
ZZ1 C4  C5   SING Y N 15 
ZZ1 C5  C6   SING N N 16 
ZZ1 C5  C7   DOUB Y N 17 
ZZ1 C6  H6C1 SING N N 18 
ZZ1 C6  H6C2 SING N N 19 
ZZ1 C6  H6C3 SING N N 20 
ZZ1 C7  H7   SING N N 21 
# 
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 
ZZ1 SMILES           ACDLabs              10.04 O=C2Oc1ccccc1C(=C2)C                                      
ZZ1 InChI            InChI                1.02b InChI=1/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3 
ZZ1 InChIKey         InChI                1.02b PSGQCCSGKGJLRL-UHFFFAOYAE                                 
ZZ1 SMILES_CANONICAL CACTVS               3.341 CC1=CC(=O)Oc2ccccc12                                      
ZZ1 SMILES           CACTVS               3.341 CC1=CC(=O)Oc2ccccc12                                      
ZZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CC(=O)Oc2c1cccc2                                      
ZZ1 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CC(=O)Oc2c1cccc2                                      
# 
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 
ZZ1 "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-2H-chromen-2-one 
ZZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methylchromen-2-one     
# 
