data_3MQ
# 
_chem_comp.id                                    3MQ 
_chem_comp.name                                  "(5-thiophen-2-ylisoxazol-3-yl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        181.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3MQ 
_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        3MQD 
_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 
3MQ C10  C10  C 0 1 Y N N 17.928 -4.430  21.553 -3.630 0.635  0.002  C10  3MQ 1  
3MQ C01  C01  C 0 1 Y N N 17.492 -7.289  24.106 0.170  -0.498 -0.004 C01  3MQ 2  
3MQ C02  C02  C 0 1 Y N N 18.539 -7.670  24.912 1.176  0.436  -0.002 C02  3MQ 3  
3MQ C03  C03  C 0 1 Y N N 17.984 -8.790  25.625 2.353  -0.336 0.000  C03  3MQ 4  
3MQ N04  N04  N 0 1 Y N N 16.746 -9.035  25.263 1.981  -1.585 -0.001 N04  3MQ 5  
3MQ O05  O05  O 0 1 Y N N 16.432 -8.125  24.313 0.777  -1.699 -0.003 O05  3MQ 6  
3MQ C06  C06  C 0 1 N N N 18.814 -9.540  26.655 3.769  0.181  0.003  C06  3MQ 7  
3MQ O07  O07  O 0 1 N N N 18.903 -8.858  27.867 3.754  1.610  0.003  O07  3MQ 8  
3MQ C08  C08  C 0 1 Y N N 17.432 -6.220  23.144 -1.277 -0.238 -0.001 C08  3MQ 9  
3MQ S09  S09  S 0 1 Y N N 18.839 -5.462  22.563 -2.025 1.354  -0.002 S09  3MQ 10 
3MQ C11  C11  C 0 1 Y N N 16.615 -4.645  21.656 -3.533 -0.698 0.004  C11  3MQ 11 
3MQ C12  C12  C 0 1 Y N N 16.308 -5.689  22.583 -2.248 -1.193 0.003  C12  3MQ 12 
3MQ H10  H10  H 0 1 N N N 18.365 -3.686  20.903 -4.557 1.190  0.007  H10  3MQ 13 
3MQ H02  H02  H 0 1 N N N 19.526 -7.239  24.990 1.086  1.513  -0.002 H02  3MQ 14 
3MQ H06  H06  H 0 1 N N N 18.342 -10.517 26.838 4.285  -0.177 0.894  H06  3MQ 15 
3MQ H06A H06A H 0 0 N N N 19.830 -9.673  26.254 4.288  -0.177 -0.886 H06A 3MQ 16 
3MQ HO07 HO07 H 0 0 N N N 19.429 -9.362  28.477 4.633  2.013  0.004  HO07 3MQ 17 
3MQ H11  H11  H 0 1 N N N 15.870 -4.093  21.102 -4.401 -1.342 0.008  H11  3MQ 18 
3MQ H12  H12  H 0 1 N N N 15.305 -6.018  22.812 -2.029 -2.250 0.004  H12  3MQ 19 
# 
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 
3MQ C10 C11  DOUB Y N 1  
3MQ C10 S09  SING Y N 2  
3MQ C10 H10  SING N N 3  
3MQ C08 C01  SING Y N 4  
3MQ C01 O05  SING Y N 5  
3MQ C01 C02  DOUB Y N 6  
3MQ C02 C03  SING Y N 7  
3MQ C02 H02  SING N N 8  
3MQ N04 C03  DOUB Y N 9  
3MQ C03 C06  SING N N 10 
3MQ O05 N04  SING Y N 11 
3MQ C06 O07  SING N N 12 
3MQ C06 H06  SING N N 13 
3MQ C06 H06A SING N N 14 
3MQ O07 HO07 SING N N 15 
3MQ S09 C08  SING Y N 16 
3MQ C12 C08  DOUB Y N 17 
3MQ C11 C12  SING Y N 18 
3MQ C11 H11  SING N N 19 
3MQ C12 H12  SING N N 20 
# 
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 
3MQ SMILES           ACDLabs              12.01 "n2oc(c1sccc1)cc2CO"                                             
3MQ SMILES_CANONICAL CACTVS               3.370 "OCc1cc(on1)c2sccc2"                                             
3MQ SMILES           CACTVS               3.370 "OCc1cc(on1)c2sccc2"                                             
3MQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2cc(no2)CO"                                           
3MQ SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2cc(no2)CO"                                           
3MQ InChI            InChI                1.03  "InChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2" 
3MQ InChIKey         InChI                1.03  HUAGDHXVPCSWLD-UHFFFAOYSA-N                                      
# 
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 
3MQ "SYSTEMATIC NAME" ACDLabs              12.01 "[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanol" 
3MQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5-thiophen-2-yl-1,2-oxazol-3-yl)methanol"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3MQ "Create component"     2010-04-28 RCSB 
3MQ "Modify aromatic_flag" 2011-06-04 RCSB 
3MQ "Modify descriptor"    2011-06-04 RCSB 
#