data_AUY
# 
_chem_comp.id                                    AUY 
_chem_comp.name                                  "3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-30 
_chem_comp.pdbx_modified_date                    2016-01-22 
_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                        248.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AUY 
_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        5FP8 
_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 
AUY S    S    S 0 1 Y N N 14.406 5.618  17.114 -2.943 0.584  -1.451 S    AUY 1  
AUY C1   C1   C 0 1 Y N N 13.449 6.690  15.027 -2.755 0.152  1.043  C1   AUY 2  
AUY N1   N1   N 0 1 Y N N 8.178  4.293  18.451 3.371  2.224  0.344  N1   AUY 3  
AUY O1   O1   O 0 1 N N N 11.052 0.277  18.088 3.260  -2.781 -0.141 O1   AUY 4  
AUY C01  C01  C 0 1 N N N 15.521 7.610  13.793 -4.937 -0.992 1.645  C01  AUY 5  
AUY N01  N01  N 0 1 N N N 11.516 4.288  16.962 0.348  0.266  -0.003 N01  AUY 6  
AUY O01  O01  O 0 1 N N N 12.573 1.890  17.772 1.149  -2.132 -0.365 O01  AUY 7  
AUY C02  C02  C 0 1 Y N N 14.847 6.890  14.932 -3.990 -0.347 0.666  C02  AUY 8  
AUY C03  C03  C 0 1 Y N N 15.484 6.362  15.998 -4.279 -0.212 -0.629 C03  AUY 9  
AUY C04  C04  C 0 1 Y N N 13.063 6.014  16.140 -2.041 0.691  0.055  C04  AUY 10 
AUY C05  C05  C 0 1 N N N 11.652 5.659  16.506 -0.670 1.299  0.205  C05  AUY 11 
AUY C06  C06  C 0 1 Y N N 10.393 3.829  17.624 1.695  0.591  0.085  C06  AUY 12 
AUY C07  C07  C 0 1 Y N N 9.293  4.665  17.816 2.095  1.913  0.258  C07  AUY 13 
AUY C08  C08  C 0 1 Y N N 8.125  3.047  18.922 4.323  1.314  0.271  C08  AUY 14 
AUY C09  C09  C 0 1 Y N N 9.141  2.122  18.782 4.022  -0.021 0.100  C09  AUY 15 
AUY C10  C10  C 0 1 Y N N 10.305 2.511  18.123 2.680  -0.409 0.003  C10  AUY 16 
AUY C11  C11  C 0 1 N N N 11.417 1.532  17.976 2.310  -1.826 -0.180 C11  AUY 17 
AUY H1   H1   H 0 1 N N N 12.752 7.043  14.282 -2.397 0.107  2.061  H1   AUY 18 
AUY HO1  HO1  H 0 1 N N N 11.812 -0.284 17.987 2.969  -3.695 -0.266 HO1  AUY 19 
AUY H01  H01  H 0 1 N N N 15.587 8.683  14.025 -5.593 -0.233 2.071  H01  AUY 20 
AUY H01A H01A H 0 0 N N N 16.533 7.203  13.650 -5.537 -1.742 1.129  H01A AUY 21 
AUY H01B H01B H 0 0 N N N 14.935 7.469  12.873 -4.367 -1.469 2.442  H01B AUY 22 
AUY HN01 HN01 H 0 0 N N N 11.611 3.715  16.148 0.081  -0.645 -0.203 HN01 AUY 23 
AUY H03  H03  H 0 1 N N N 16.554 6.402  16.136 -5.193 -0.540 -1.101 H03  AUY 24 
AUY H05  H05  H 0 1 N N N 11.014 5.800  15.621 -0.565 1.716  1.207  H05  AUY 25 
AUY H05A H05A H 0 0 N N N 11.318 6.331  17.310 -0.541 2.091  -0.533 H05A AUY 26 
AUY H07  H07  H 0 1 N N N 9.346  5.672  17.429 1.350  2.693  0.323  H07  AUY 27 
AUY H08  H08  H 0 1 N N N 7.231  2.742  19.446 5.356  1.619  0.346  H08  AUY 28 
AUY H09  H09  H 0 1 N N N 9.036  1.121  19.174 4.810  -0.757 0.041  H09  AUY 29 
# 
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 
AUY C03 S    SING Y N 1  
AUY C04 S    SING Y N 2  
AUY C02 C1   SING Y N 3  
AUY C1  C04  DOUB Y N 4  
AUY C1  H1   SING N N 5  
AUY C07 N1   DOUB Y N 6  
AUY N1  C08  SING Y N 7  
AUY C11 O1   SING N N 8  
AUY O1  HO1  SING N N 9  
AUY C01 C02  SING N N 10 
AUY C01 H01  SING N N 11 
AUY C01 H01A SING N N 12 
AUY C01 H01B SING N N 13 
AUY C05 N01  SING N N 14 
AUY N01 C06  SING N N 15 
AUY N01 HN01 SING N N 16 
AUY O01 C11  DOUB N N 17 
AUY C02 C03  DOUB Y N 18 
AUY C03 H03  SING N N 19 
AUY C04 C05  SING N N 20 
AUY C05 H05  SING N N 21 
AUY C05 H05A SING N N 22 
AUY C06 C07  SING Y N 23 
AUY C06 C10  DOUB Y N 24 
AUY C07 H07  SING N N 25 
AUY C09 C08  DOUB Y N 26 
AUY C08 H08  SING N N 27 
AUY C10 C09  SING Y N 28 
AUY C09 H09  SING N N 29 
AUY C11 C10  SING N N 30 
# 
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 
AUY InChI            InChI                1.03  "InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)" 
AUY InChIKey         InChI                1.03  CXLKBDJGFBROEI-UHFFFAOYSA-N                                                                           
AUY SMILES_CANONICAL CACTVS               3.385 "Cc1csc(CNc2cnccc2C(O)=O)c1"                                                                          
AUY SMILES           CACTVS               3.385 "Cc1csc(CNc2cnccc2C(O)=O)c1"                                                                          
AUY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(sc1)CNc2cnccc2C(=O)O"                                                                          
AUY SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(sc1)CNc2cnccc2C(=O)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 
AUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AUY "Create component" 2015-11-30 EBI  
AUY "Initial release"  2016-01-27 RCSB 
# 
