data_SYR
# 
_chem_comp.id                                    SYR 
_chem_comp.name                                  SYRINGATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-30 
_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                        212.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SYR 
_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        1WB5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SYR O3   O3   O 0 1 N N N 9.632  114.092 12.497 -1.714 0.005  2.591  O3   SYR 1  
SYR C8   C8   C 0 1 N N N 9.652  114.865 13.411 -0.559 0.002  2.213  C8   SYR 2  
SYR O4   O4   O 0 1 N N N 9.127  116.085 13.328 0.444  0.004  3.113  O4   SYR 3  
SYR C10  C10  C 0 1 N N N 8.579  116.494 12.077 0.145  0.008  4.534  C10  SYR 4  
SYR C6   C6   C 0 1 Y N N 10.257 114.543 14.728 -0.255 -0.002 0.770  C6   SYR 5  
SYR C5   C5   C 0 1 Y N N 10.730 113.256 14.978 -1.295 -0.004 -0.163 C5   SYR 6  
SYR C4   C4   C 0 1 Y N N 11.313 112.915 16.208 -1.007 -0.008 -1.515 C4   SYR 7  
SYR O2   O2   O 0 1 N N N 11.798 111.625 16.506 -2.018 -0.009 -2.424 O2   SYR 8  
SYR C7   C7   C 0 1 N N N 11.545 110.628 15.538 -3.240 -0.005 -1.684 C7   SYR 9  
SYR C1   C1   C 0 1 Y N N 10.368 115.504 15.733 1.072  0.000  0.334  C1   SYR 10 
SYR C2   C2   C 0 1 Y N N 10.946 115.197 16.975 1.354  -0.009 -1.018 C2   SYR 11 
SYR O5   O5   O 0 1 N N N 11.077 116.130 18.024 2.646  -0.011 -1.443 O5   SYR 12 
SYR C9   C9   C 0 1 N N N 10.397 117.356 17.850 3.465  -0.008 -0.272 C9   SYR 13 
SYR C3   C3   C 0 1 Y N N 11.422 113.899 17.198 0.316  -0.011 -1.946 C3   SYR 14 
SYR O1   O1   O 0 1 N N N 12.008 113.587 18.419 0.596  -0.016 -3.276 O1   SYR 15 
SYR H101 1H10 H 0 0 N N N 8.139  117.516 12.007 1.075  0.009  5.101  H101 SYR 16 
SYR H102 2H10 H 0 0 N N N 7.820  115.746 11.749 -0.431 0.900  4.781  H102 SYR 17 
SYR H103 3H10 H 0 0 N N N 9.352  116.374 11.283 -0.433 -0.879 4.786  H103 SYR 18 
SYR H5   H5   H 0 1 N N N 10.644 112.488 14.191 -2.322 -0.002 0.170  H5   SYR 19 
SYR H7C1 1H7C H 0 0 N N N 11.929 109.608 15.774 -4.084 -0.006 -2.374 H7C1 SYR 20 
SYR H7C2 2H7C H 0 0 N N N 11.932 110.958 14.546 -3.286 -0.893 -1.053 H7C2 SYR 21 
SYR H7C3 3H7C H 0 0 N N N 10.452 110.580 15.321 -3.283 0.886  -1.059 H7C3 SYR 22 
SYR H1   H1   H 0 1 N N N 9.994  116.525 15.548 1.877  0.002  1.054  H1   SYR 23 
SYR H9C1 1H9C H 0 0 N N N 10.501 118.094 18.680 4.516  -0.010 -0.564 H9C1 SYR 24 
SYR H9C2 2H9C H 0 0 N N N 9.318  117.165 17.646 3.253  0.883  0.316  H9C2 SYR 25 
SYR H9C3 3H9C H 0 0 N N N 10.703 117.825 16.886 3.252  -0.896 0.322  H9C3 SYR 26 
SYR HA   HA   H 0 1 N N N 12.082 114.255 19.091 0.654  0.908  -3.553 HA   SYR 27 
# 
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 
SYR O3  C8   DOUB N N 1  
SYR C8  O4   SING N N 2  
SYR C8  C6   SING N N 3  
SYR O4  C10  SING N N 4  
SYR C10 H101 SING N N 5  
SYR C10 H102 SING N N 6  
SYR C10 H103 SING N N 7  
SYR C6  C5   DOUB Y N 8  
SYR C6  C1   SING Y N 9  
SYR C5  C4   SING Y N 10 
SYR C5  H5   SING N N 11 
SYR C4  O2   SING N N 12 
SYR C4  C3   DOUB Y N 13 
SYR O2  C7   SING N N 14 
SYR C7  H7C1 SING N N 15 
SYR C7  H7C2 SING N N 16 
SYR C7  H7C3 SING N N 17 
SYR C1  C2   DOUB Y N 18 
SYR C1  H1   SING N N 19 
SYR C2  O5   SING N N 20 
SYR C2  C3   SING Y N 21 
SYR O5  C9   SING N N 22 
SYR C9  H9C1 SING N N 23 
SYR C9  H9C2 SING N N 24 
SYR C9  H9C3 SING N N 25 
SYR C3  O1   SING N N 26 
SYR O1  HA   SING N N 27 
# 
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 
SYR SMILES           ACDLabs              10.04 O=C(OC)c1cc(OC)c(O)c(OC)c1                                             
SYR InChI            InChI                1.02b InChI=1/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3 
SYR InChIKey         InChI                1.02b ZMXJAEGJWHJMGX-UHFFFAOYAY                                              
SYR SMILES_CANONICAL CACTVS               3.341 COC(=O)c1cc(OC)c(O)c(OC)c1                                             
SYR SMILES           CACTVS               3.341 COC(=O)c1cc(OC)c(O)c(OC)c1                                             
SYR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1O)OC)C(=O)OC                                               
SYR SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1O)OC)C(=O)OC                                               
# 
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 
SYR "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 4-hydroxy-3,5-dimethoxybenzoate"  
SYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 4-hydroxy-3,5-dimethoxy-benzoate" 
# 
