data_CTK
# 
_chem_comp.id                                    CTK 
_chem_comp.name                                  "2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-03 
_chem_comp.pdbx_modified_date                    2018-12-07 
_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                        259.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CTK 
_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        6F5Q 
_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 
CTK CAA C1  C 0 1 N N N -5.944 -14.797 -17.193 -5.103 0.690  -1.201 CAA CTK 1  
CTK CAC C2  C 0 1 Y N N -3.936 -10.514 -17.582 2.283  -0.046 -0.040 CAC CTK 2  
CTK CAD C3  C 0 1 Y N N -4.889 -9.488  -17.706 1.734  1.232  -0.010 CAD CTK 3  
CTK CAE C4  C 0 1 Y N N -2.655 -10.371 -18.127 3.671  -0.186 0.001  CAE CTK 4  
CTK CAG C5  C 0 1 Y N N -2.313 -9.153  -18.716 4.452  0.975  0.065  CAG CTK 5  
CTK CAH C6  C 0 1 Y N N -3.288 -8.172  -18.859 3.828  2.205  0.086  CAH CTK 6  
CTK CAI C7  C 0 1 N N N -1.695 -11.372 -17.941 4.301  -1.525 -0.023 CAI CTK 7  
CTK CAM C8  C 0 1 N N N -6.790 -10.684 -16.509 -0.516 0.211  -0.113 CAM CTK 8  
CTK CAN C9  C 0 1 N N N -6.991 -11.851 -17.451 -1.979 0.658  -0.140 CAN CTK 9  
CTK NAF N1  N 0 1 Y N N -4.578 -8.339  -18.342 2.512  2.300  0.051  NAF CTK 10 
CTK NAL N2  N 0 1 N N N -6.150 -9.574  -17.228 0.353  1.389  -0.045 NAL CTK 11 
CTK NAO N3  N 0 1 N N N -7.769 -12.863 -16.717 -2.848 -0.520 -0.208 NAO CTK 12 
CTK OAB O1  O 0 1 N N N -8.612 -15.273 -16.777 -4.509 0.299  1.371  OAB CTK 13 
CTK OAJ O2  O 0 1 N N N -0.472 -11.120 -18.143 3.608  -2.521 -0.078 OAJ CTK 14 
CTK OAK O3  O 0 1 N N N -2.065 -12.584 -17.805 5.642  -1.640 0.018  OAK CTK 15 
CTK OAQ O4  O 0 1 N N N -7.901 -14.269 -18.966 -4.969 -1.697 -0.016 OAQ CTK 16 
CTK SAP S1  S 0 1 N N N -7.632 -14.317 -17.429 -4.464 -0.376 0.121  SAP CTK 17 
CTK H1  H1  H 0 1 N N N -5.722 -14.840 -16.117 -6.173 0.840  -1.062 H1  CTK 18 
CTK H2  H2  H 0 1 N N N -5.778 -15.788 -17.642 -4.594 1.653  -1.169 H2  CTK 19 
CTK H3  H3  H 0 1 N N N -5.283 -14.061 -17.674 -4.924 0.217  -2.167 H3  CTK 20 
CTK H4  H4  H 0 1 N N N -4.195 -11.423 -17.060 1.645  -0.916 -0.089 H4  CTK 21 
CTK H5  H5  H 0 1 N N N -1.304 -8.975  -19.056 5.529  0.908  0.098  H5  CTK 22 
CTK H6  H6  H 0 1 N N N -3.044 -7.259  -19.382 4.425  3.104  0.135  H6  CTK 23 
CTK H7  H7  H 0 1 N N N -7.765 -10.355 -16.121 -0.344 -0.418 0.760  H7  CTK 24 
CTK H8  H8  H 0 1 N N N -6.148 -10.996 -15.672 -0.292 -0.354 -1.018 H8  CTK 25 
CTK H9  H9  H 0 1 N N N -6.018 -12.267 -17.752 -2.203 1.223  0.765  H9  CTK 26 
CTK H10 H10 H 0 1 N N N -7.543 -11.525 -18.345 -2.151 1.287  -1.013 H10 CTK 27 
CTK H11 H11 H 0 1 N N N -6.235 -8.794  -16.608 -0.035 2.277  -0.024 H11 CTK 28 
CTK H12 H12 H 0 1 N N N -7.428 -12.923 -15.779 -2.477 -1.383 -0.446 H12 CTK 29 
CTK H13 H13 H 0 1 N N N -1.311 -13.156 -17.882 6.007  -2.535 -0.000 H13 CTK 30 
# 
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 
CTK OAQ SAP DOUB N N 1  
CTK CAH CAG DOUB Y N 2  
CTK CAH NAF SING Y N 3  
CTK CAG CAE SING Y N 4  
CTK NAF CAD DOUB Y N 5  
CTK OAJ CAI DOUB N N 6  
CTK CAE CAI SING N N 7  
CTK CAE CAC DOUB Y N 8  
CTK CAI OAK SING N N 9  
CTK CAD CAC SING Y N 10 
CTK CAD NAL SING N N 11 
CTK CAN NAO SING N N 12 
CTK CAN CAM SING N N 13 
CTK SAP CAA SING N N 14 
CTK SAP OAB DOUB N N 15 
CTK SAP NAO SING N N 16 
CTK NAL CAM SING N N 17 
CTK CAA H1  SING N N 18 
CTK CAA H2  SING N N 19 
CTK CAA H3  SING N N 20 
CTK CAC H4  SING N N 21 
CTK CAG H5  SING N N 22 
CTK CAH H6  SING N N 23 
CTK CAM H7  SING N N 24 
CTK CAM H8  SING N N 25 
CTK CAN H9  SING N N 26 
CTK CAN H10 SING N N 27 
CTK NAL H11 SING N N 28 
CTK NAO H12 SING N N 29 
CTK OAK H13 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 
CTK InChI            InChI                1.03  "InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)" 
CTK InChIKey         InChI                1.03  ALTOEXIXSCQSCE-UHFFFAOYSA-N                                                                                
CTK SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O"                                                                         
CTK SMILES           CACTVS               3.385 "C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O"                                                                         
CTK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O"                                                                           
CTK SMILES           "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCCNc1cc(ccn1)C(=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 
CTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-(methylsulfonylamino)ethylamino]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 
CTK "Create component" 2017-12-03 RCSB 
CTK "Initial release"  2018-12-12 RCSB 
# 
