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 #