data_4MU
# 
_chem_comp.id                                    4MU 
_chem_comp.name                                  7-hydroxy-4-methyl-2H-chromen-2-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-methylumbelliferone 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-06 
_chem_comp.pdbx_modified_date                    2008-11-21 
_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                        176.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4MU 
_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        3ETS 
_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 
4MU C5     C5     C 0 1 Y N N 27.638 65.027 24.212 -1.101 -1.577 -0.006 C5     4MU 1  
4MU C6     C6     C 0 1 Y N N 27.182 64.450 23.048 -2.361 -1.052 -0.013 C6     4MU 2  
4MU C7     C7     C 0 1 Y N N 25.811 64.369 22.762 -2.550 0.329  -0.018 C7     4MU 3  
4MU C2     C2     C 0 1 N N N 24.650 66.489 26.832 2.148  1.007  0.003  C2     4MU 4  
4MU C3     C3     C 0 1 N N N 26.013 66.617 27.211 2.406  -0.379 0.006  C3     4MU 5  
4MU C4     C4     C 0 1 N N N 27.045 66.133 26.386 1.371  -1.259 0.004  C4     4MU 6  
4MU O2     O2     O 0 1 N N N 23.697 66.889 27.538 3.085  1.785  0.004  O2     4MU 7  
4MU O1     O1     O 0 1 N N N 24.283 65.930 25.648 0.896  1.491  -0.004 O1     4MU 8  
4MU CM4    CM4    C 0 1 N N N 28.533 66.224 26.677 1.619  -2.745 0.010  CM4    4MU 9  
4MU C4A    C4A    C 0 1 Y N N 26.669 65.494 25.105 0.008  -0.724 -0.003 C4A    4MU 10 
4MU C8A    C8A    C 0 1 Y N N 25.223 65.421 24.785 -0.177 0.671  -0.007 C8A    4MU 11 
4MU C8     C8     C 0 1 Y N N 24.833 64.871 23.579 -1.464 1.188  -0.015 C8     4MU 12 
4MU "O1'"  "O1'"  O 0 1 N N N 25.385 63.810 21.650 -3.809 0.836  -0.025 "O1'"  4MU 13 
4MU H5     H5     H 0 1 N N N 28.693 65.115 24.425 -0.961 -2.648 0.002  H5     4MU 14 
4MU H6     H6     H 0 1 N N N 27.894 64.052 22.341 -3.217 -1.711 -0.016 H6     4MU 15 
4MU H3     H3     H 0 1 N N N 26.261 67.094 28.148 3.424  -0.740 0.011  H3     4MU 16 
4MU HM4    HM4    H 0 1 N N N 29.092 66.246 25.730 2.692  -2.935 0.015  HM4    4MU 17 
4MU HM4A   HM4A   H 0 0 N N N 28.740 67.143 27.246 1.168  -3.186 0.899  HM4A   4MU 18 
4MU HM4B   HM4B   H 0 0 N N N 28.845 65.349 27.266 1.176  -3.191 -0.881 HM4B   4MU 19 
4MU H8     H8     H 0 1 N N N 23.793 64.838 23.290 -1.618 2.257  -0.019 H8     4MU 20 
4MU "HO1'" "HO1'" H 0 0 N N N 25.282 64.475 20.980 -4.178 0.985  0.857  "HO1'" 4MU 21 
# 
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 
4MU C5    C6     DOUB Y N 1  
4MU C5    C4A    SING Y N 2  
4MU C6    C7     SING N N 3  
4MU C7    C8     DOUB Y N 4  
4MU C7    "O1'"  SING N N 5  
4MU C2    C3     SING Y N 6  
4MU C2    O2     DOUB N N 7  
4MU C2    O1     SING N N 8  
4MU C3    C4     DOUB N N 9  
4MU C4    CM4    SING N N 10 
4MU C4    C4A    SING N N 11 
4MU O1    C8A    SING N N 12 
4MU C4A   C8A    DOUB N N 13 
4MU C8A   C8     SING N N 14 
4MU C5    H5     SING N N 15 
4MU C6    H6     SING N N 16 
4MU C3    H3     SING N N 17 
4MU CM4   HM4    SING N N 18 
4MU CM4   HM4A   SING Y N 19 
4MU CM4   HM4B   SING Y N 20 
4MU C8    H8     SING N N 21 
4MU "O1'" "HO1'" 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 
4MU SMILES           ACDLabs              10.04 O=C2Oc1cc(O)ccc1C(=C2)C                                         
4MU InChI            InChI                1.02b InChI=1/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 
4MU InChIKey         InChI                1.02b HSHNITRMYYLLCV-UHFFFAOYAZ                                       
4MU SMILES_CANONICAL CACTVS               3.341 CC1=CC(=O)Oc2cc(O)ccc12                                         
4MU SMILES           CACTVS               3.341 CC1=CC(=O)Oc2cc(O)ccc12                                         
4MU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CC(=O)Oc2c1ccc(c2)O                                         
4MU SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CC(=O)Oc2c1ccc(c2)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 
4MU "SYSTEMATIC NAME" ACDLabs              10.04 7-hydroxy-4-methyl-2H-chromen-2-one 
4MU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-hydroxy-4-methyl-chromen-2-one    
# 
