data_HOM
# 
_chem_comp.id                                    HOM 
_chem_comp.name                                  7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        220.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HOM 
_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        1CJF 
_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 
HOM CA   CA   C 0 1 Y N N 112.730 38.858 35.096 -0.121 0.375  -1.434 CA   HOM 1  
HOM CA2  CA2  C 0 1 Y N N 112.970 38.847 33.575 -1.442 0.246  -0.956 CA2  HOM 2  
HOM CA3  CA3  C 0 1 Y N N 110.804 40.022 33.212 -0.718 0.025  1.267  CA3  HOM 3  
HOM CA4  CA4  C 0 1 Y N N 109.849 40.606 32.329 -1.008 -0.147 2.612  CA4  HOM 4  
HOM CA5  CA5  C 0 1 Y N N 108.656 41.191 32.835 0.020  -0.198 3.537  CA5  HOM 5  
HOM CA6  CA6  C 0 1 Y N N 108.404 41.196 34.225 1.347  -0.077 3.128  CA6  HOM 6  
HOM CA7  CA7  C 0 1 Y N N 109.352 40.619 35.123 1.650  0.093  1.808  CA7  HOM 7  
HOM CA8  CA8  C 0 1 Y N N 110.557 40.030 34.623 0.623  0.141  0.859  CA8  HOM 8  
HOM CA9  CA9  C 0 1 Y N N 111.592 39.410 35.597 0.919  0.330  -0.562 CA9  HOM 9  
HOM CB   CB   C 0 1 N N N 113.808 38.240 36.028 0.134  0.561  -2.907 CB   HOM 10 
HOM CB7  CB7  C 0 1 N N N 113.744 36.709 36.132 0.299  -0.805 -3.573 CB7  HOM 11 
HOM CB8  CB8  C 0 1 N N N 111.315 39.433 37.129 2.340  0.465  -1.046 CB8  HOM 12 
HOM OA2  OA2  O 0 1 N N N 113.992 38.340 33.133 -2.366 0.287  -1.748 OA2  HOM 13 
HOM OA3  OA3  O 0 1 Y N N 112.018 39.427 32.633 -1.706 0.078  0.348  OA3  HOM 14 
HOM OA4  OA4  O 0 1 N N N 107.697 41.780 31.933 -0.265 -0.368 4.853  OA4  HOM 15 
HOM OA1  OA1  O 0 1 N N N 112.804 36.062 35.640 0.542  -0.629 -4.970 OA1  HOM 16 
HOM HA41 1HA4 H 0 0 N N N 110.035 40.605 31.241 -2.034 -0.242 2.936  HA41 HOM 17 
HOM HA61 1HA6 H 0 0 N N N 107.472 41.647 34.606 2.140  -0.119 3.860  HA61 HOM 18 
HOM HA71 1HA7 H 0 0 N N N 109.152 40.628 36.207 2.680  0.187  1.497  HA71 HOM 19 
HOM HB1  1HB  H 0 1 N N N 114.827 38.568 35.717 -0.708 1.086  -3.358 HB1  HOM 20 
HOM HB2  2HB  H 0 1 N N N 113.760 38.702 37.041 1.043  1.146  -3.047 HB2  HOM 21 
HOM HB71 1HB7 H 0 0 N N N 114.695 36.297 35.720 1.141  -1.330 -3.121 HB71 HOM 22 
HOM HB72 2HB7 H 0 0 N N N 113.820 36.435 37.210 -0.609 -1.390 -3.433 HB72 HOM 23 
HOM HB81 1HB8 H 0 0 N N N 110.382 39.885 37.539 3.020  0.403  -0.196 HB81 HOM 24 
HOM HB82 2HB8 H 0 0 N N N 111.387 38.387 37.508 2.562  -0.337 -1.748 HB82 HOM 25 
HOM HB83 3HB8 H 0 0 N N N 112.184 39.919 37.629 2.465  1.428  -1.542 HB83 HOM 26 
HOM HO41 1HO4 H 0 0 N N N 106.899 42.170 32.271 -0.273 -1.321 5.017  HO41 HOM 27 
HOM HO11 1HO1 H 0 0 N N N 112.764 35.115 35.704 0.640  -1.512 -5.351 HO11 HOM 28 
# 
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 
HOM CA  CA2  SING Y N 1  
HOM CA  CA9  DOUB Y N 2  
HOM CA  CB   SING N N 3  
HOM CA2 OA2  DOUB N N 4  
HOM CA2 OA3  SING Y N 5  
HOM CA3 CA4  DOUB Y N 6  
HOM CA3 CA8  SING Y N 7  
HOM CA3 OA3  SING Y N 8  
HOM CA4 CA5  SING Y N 9  
HOM CA4 HA41 SING N N 10 
HOM CA5 CA6  DOUB Y N 11 
HOM CA5 OA4  SING N N 12 
HOM CA6 CA7  SING Y N 13 
HOM CA6 HA61 SING N N 14 
HOM CA7 CA8  DOUB Y N 15 
HOM CA7 HA71 SING N N 16 
HOM CA8 CA9  SING Y N 17 
HOM CA9 CB8  SING N N 18 
HOM CB  CB7  SING N N 19 
HOM CB  HB1  SING N N 20 
HOM CB  HB2  SING N N 21 
HOM CB7 OA1  SING N N 22 
HOM CB7 HB71 SING N N 23 
HOM CB7 HB72 SING N N 24 
HOM CB8 HB81 SING N N 25 
HOM CB8 HB82 SING N N 26 
HOM CB8 HB83 SING N N 27 
HOM OA4 HO41 SING N N 28 
HOM OA1 HO11 SING N N 29 
# 
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 
HOM SMILES           ACDLabs              10.04 O=C2Oc1cc(O)ccc1C(=C2CCO)C                                                           
HOM InChI            InChI                1.02b InChI=1/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3 
HOM InChIKey         InChI                1.02b VCGFYFKJZGIZMX-UHFFFAOYAO                                                            
HOM SMILES_CANONICAL CACTVS               3.341 CC1=C(CCO)C(=O)Oc2cc(O)ccc12                                                         
HOM SMILES           CACTVS               3.341 CC1=C(CCO)C(=O)Oc2cc(O)ccc12                                                         
HOM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)Oc2c1ccc(c2)O)CCO                                                         
HOM SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)Oc2c1ccc(c2)O)CCO                                                         
# 
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 
HOM "SYSTEMATIC NAME" ACDLabs              10.04 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one 
HOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-chromen-2-one    
# 
