data_1A6
# 
_chem_comp.id                                    1A6 
_chem_comp.name                                  "3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-15 
_chem_comp.pdbx_modified_date                    2013-03-29 
_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                        246.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1A6 
_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        4HXO 
_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 
1A6 CAA CAA C 0 1 N N N -7.243  -5.706 3.816  6.059  0.859  0.975  CAA 1A6 1  
1A6 CAM CAM C 0 1 Y N N -8.213  -6.613 3.131  4.820  0.334  0.297  CAM 1A6 2  
1A6 CAF CAF C 0 1 Y N N -9.617  -6.559 3.267  3.615  -0.060 0.922  CAF 1A6 3  
1A6 NAJ NAJ N 0 1 Y N N -7.937  -7.634 2.270  4.645  0.159  -0.981 NAJ 1A6 4  
1A6 OAK OAK O 0 1 Y N N -9.141  -8.176 1.897  3.541  -0.271 -1.224 OAK 1A6 5  
1A6 CAN CAN C 0 1 Y N N -10.167 -7.549 2.472  2.823  -0.447 -0.106 CAN 1A6 6  
1A6 CAG CAG C 0 1 N N N -11.636 -7.827 2.337  1.411  -0.966 -0.013 CAG 1A6 7  
1A6 SAL SAL S 0 1 N N N -12.196 -7.974 0.659  0.250  0.425  -0.105 SAL 1A6 8  
1A6 CAO CAO C 0 1 Y N N -12.310 -6.395 -0.115 -1.321 -0.363 0.018  CAO 1A6 9  
1A6 NAH NAH N 0 1 Y N N -13.388 -5.578 -0.191 -1.538 -1.653 0.146  NAH 1A6 10 
1A6 NAI NAI N 0 1 Y N N -13.031 -4.459 -0.868 -2.801 -1.889 0.208  NAI 1A6 11 
1A6 CAP CAP C 0 1 Y N N -11.759 -4.592 -1.222 -3.471 -0.754 0.123  CAP 1A6 12 
1A6 NAQ NAQ N 0 1 Y N N -11.303 -5.763 -0.772 -2.538 0.254  0.005  NAQ 1A6 13 
1A6 CAE CAE C 0 1 Y N N -10.052 -6.199 -0.967 -2.937 1.557  -0.101 CAE 1A6 14 
1A6 CAC CAC C 0 1 Y N N -9.162  -5.409 -1.667 -4.247 1.873  -0.093 CAC 1A6 15 
1A6 CAB CAB C 0 1 Y N N -9.598  -4.177 -2.155 -5.223 0.866  0.026  CAB 1A6 16 
1A6 CAD CAD C 0 1 Y N N -10.910 -3.760 -1.932 -4.844 -0.434 0.138  CAD 1A6 17 
1A6 H1  H1  H 0 1 N N N -6.218  -5.977 3.524  6.717  0.026  1.225  H1  1A6 18 
1A6 H2  H2  H 0 1 N N N -7.444  -4.665 3.522  6.579  1.543  0.304  H2  1A6 19 
1A6 H3  H3  H 0 1 N N N -7.353  -5.807 4.906  5.779  1.387  1.886  H3  1A6 20 
1A6 H4  H4  H 0 1 N N N -10.167 -5.865 3.885  3.379  -0.053 1.977  H4  1A6 21 
1A6 H5  H5  H 0 1 N N N -12.188 -7.004 2.814  1.221  -1.653 -0.837 H5  1A6 22 
1A6 H6  H6  H 0 1 N N N -11.858 -8.769 2.859  1.278  -1.488 0.934  H6  1A6 23 
1A6 H7  H7  H 0 1 N N N -9.742  -7.159 -0.581 -2.197 2.339  -0.193 H7  1A6 24 
1A6 H8  H8  H 0 1 N N N -8.147  -5.739 -1.834 -4.550 2.906  -0.179 H8  1A6 25 
1A6 H9  H9  H 0 1 N N N -8.918  -3.545 -2.707 -6.271 1.127  0.035  H9  1A6 26 
1A6 H10 H10 H 0 1 N N N -11.257 -2.808 -2.305 -5.585 -1.214 0.230  H10 1A6 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 
1A6 CAB CAD DOUB Y N 1  
1A6 CAB CAC SING Y N 2  
1A6 CAD CAP SING Y N 3  
1A6 CAC CAE DOUB Y N 4  
1A6 CAP NAI DOUB Y N 5  
1A6 CAP NAQ SING Y N 6  
1A6 CAE NAQ SING Y N 7  
1A6 NAI NAH SING Y N 8  
1A6 NAQ CAO SING Y N 9  
1A6 NAH CAO DOUB Y N 10 
1A6 CAO SAL SING N N 11 
1A6 SAL CAG SING N N 12 
1A6 OAK NAJ SING Y N 13 
1A6 OAK CAN SING Y N 14 
1A6 NAJ CAM DOUB Y N 15 
1A6 CAG CAN SING N N 16 
1A6 CAN CAF DOUB Y N 17 
1A6 CAM CAF SING Y N 18 
1A6 CAM CAA SING N N 19 
1A6 CAA H1  SING N N 20 
1A6 CAA H2  SING N N 21 
1A6 CAA H3  SING N N 22 
1A6 CAF H4  SING N N 23 
1A6 CAG H5  SING N N 24 
1A6 CAG H6  SING N N 25 
1A6 CAE H7  SING N N 26 
1A6 CAC H8  SING N N 27 
1A6 CAB H9  SING N N 28 
1A6 CAD H10 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 
1A6 SMILES           ACDLabs              12.01 "S(c1nnc2ccccn12)Cc3onc(c3)C"                                                          
1A6 InChI            InChI                1.03  "InChI=1S/C11H10N4OS/c1-8-6-9(16-14-8)7-17-11-13-12-10-4-2-3-5-15(10)11/h2-6H,7H2,1H3" 
1A6 InChIKey         InChI                1.03  OHGHXAMWUPRSET-UHFFFAOYSA-N                                                            
1A6 SMILES_CANONICAL CACTVS               3.370 "Cc1cc(CSc2nnc3ccccn23)on1"                                                            
1A6 SMILES           CACTVS               3.370 "Cc1cc(CSc2nnc3ccccn23)on1"                                                            
1A6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CSc2nnc3n2cccc3"                                                            
1A6 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CSc2nnc3n2cccc3"                                                            
# 
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 
1A6 "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine" 
1A6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2-oxazole"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1A6 "Create component" 2012-11-15 RCSB 
1A6 "Initial release"  2013-04-03 RCSB 
# 
