data_LI6
# 
_chem_comp.id                                    LI6 
_chem_comp.name                                  3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 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                     2005-03-07 
_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                        191.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LI6 
_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        1YXV 
_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 
LI6 C4   C4   C 0 1 Y N N 74.087 37.530 -1.275 -2.078 1.286  -0.001 C4   LI6 1  
LI6 C5   C5   C 0 1 Y N N 74.579 36.260 -0.960 -0.834 0.664  0.005  C5   LI6 2  
LI6 C6   C6   C 0 1 Y N N 74.919 35.972 0.458  -0.764 -0.740 -0.001 C6   LI6 3  
LI6 C7   C7   C 0 1 Y N N 75.437 34.636 0.823  0.554  -1.386 0.000  C7   LI6 4  
LI6 C8   C8   C 0 1 Y N N 75.613 33.614 -0.233 1.667  -0.592 0.000  C8   LI6 5  
LI6 O12  O12  O 0 1 N N N 75.393 33.096 -2.526 2.539  1.502  0.000  O12  LI6 6  
LI6 C9   C9   C 0 1 Y N N 75.253 33.968 -1.635 1.534  0.810  0.000  C9   LI6 7  
LI6 O13  O13  O 0 1 N N N 76.081 32.399 0.078  2.906  -1.157 0.000  O13  LI6 8  
LI6 N10  N10  N 0 1 Y N N 74.749 35.260 -1.948 0.330  1.406  -0.001 N10  LI6 9  
LI6 C11  C11  C 0 1 N N N 74.395 35.592 -3.327 0.251  2.869  -0.001 C11  LI6 10 
LI6 O14  O14  O 0 1 N N N 75.744 34.370 2.083  0.666  -2.737 0.000  O14  LI6 11 
LI6 C3   C3   C 0 1 Y N N 73.930 38.476 -0.265 -3.225 0.521  -0.001 C3   LI6 12 
LI6 C2   C2   C 0 1 Y N N 74.255 38.194 1.063  -3.151 -0.865 0.000  C2   LI6 13 
LI6 C1   C1   C 0 1 Y N N 74.746 36.949 1.432  -1.939 -1.496 0.000  C1   LI6 14 
LI6 H4   H4   H 0 1 N N N 73.823 37.784 -2.315 -2.145 2.364  -0.001 H4   LI6 15 
LI6 H13  H13  H 0 1 N N N 76.194 31.743 -0.599 3.545  -0.431 0.000  H13  LI6 16 
LI6 H111 1H11 H 0 0 N N N 74.528 34.804 -4.105 1.257  3.287  0.000  H111 LI6 17 
LI6 H112 2H11 H 0 0 N N N 73.342 35.959 -3.356 -0.282 3.204  -0.891 H112 LI6 18 
LI6 H113 3H11 H 0 0 N N N 74.948 36.509 -3.636 -0.282 3.204  0.889  H113 LI6 19 
LI6 H14  H14  H 0 1 N N N 76.076 33.511 2.317  1.611  -2.939 0.000  H14  LI6 20 
LI6 H3   H3   H 0 1 N N N 73.538 39.474 -0.523 -4.190 1.005  -0.001 H3   LI6 21 
LI6 H2   H2   H 0 1 N N N 74.121 38.969 1.835  -4.060 -1.449 0.000  H2   LI6 22 
LI6 H1   H1   H 0 1 N N N 74.995 36.738 2.485  -1.890 -2.575 -0.001 H1   LI6 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 
LI6 C4  C5   DOUB Y N 1  
LI6 C4  C3   SING Y N 2  
LI6 C4  H4   SING N N 3  
LI6 C5  C6   SING Y N 4  
LI6 C5  N10  SING Y N 5  
LI6 C6  C7   SING Y N 6  
LI6 C6  C1   DOUB Y N 7  
LI6 C7  C8   DOUB Y N 8  
LI6 C7  O14  SING N N 9  
LI6 C8  C9   SING Y N 10 
LI6 C8  O13  SING N N 11 
LI6 O12 C9   DOUB N N 12 
LI6 C9  N10  SING Y N 13 
LI6 O13 H13  SING N N 14 
LI6 N10 C11  SING N N 15 
LI6 C11 H111 SING N N 16 
LI6 C11 H112 SING N N 17 
LI6 C11 H113 SING N N 18 
LI6 O14 H14  SING N N 19 
LI6 C3  C2   DOUB Y N 20 
LI6 C3  H3   SING N N 21 
LI6 C2  C1   SING Y N 22 
LI6 C2  H2   SING N N 23 
LI6 C1  H1   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 
LI6 SMILES           ACDLabs              10.04 O=C2C(O)=C(O)c1c(cccc1)N2C                                              
LI6 InChI            InChI                1.02b InChI=1/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3 
LI6 InChIKey         InChI                1.02b BDLJEQMXDNMETQ-UHFFFAOYAJ                                               
LI6 SMILES_CANONICAL CACTVS               3.341 CN1C(=O)C(=C(O)c2ccccc12)O                                              
LI6 SMILES           CACTVS               3.341 CN1C(=O)C(=C(O)c2ccccc12)O                                              
LI6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C(=C(C1=O)O)O                                                
LI6 SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C(=C(C1=O)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 
LI6 "SYSTEMATIC NAME" ACDLabs              10.04 3,4-dihydroxy-1-methylquinolin-2(1H)-one 
LI6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,4-dihydroxy-1-methyl-quinolin-2-one    
# 
