data_3KN # _chem_comp.id 3KN _chem_comp.name "3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-05 _chem_comp.pdbx_modified_date 2015-09-18 _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 193.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KN _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 4WCF _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 3KN NAM N1 N 0 1 N N N 5.672 -12.901 15.616 -1.416 -2.258 -0.004 NAM 3KN 1 3KN CAI C1 C 0 1 Y N N 5.882 -14.150 15.285 -1.903 -0.956 -0.002 CAI 3KN 2 3KN CAH C2 C 0 1 Y N N 4.849 -15.084 15.384 -3.273 -0.704 0.000 CAH 3KN 3 3KN CAL C3 C 0 1 Y N N 5.130 -16.396 15.032 -3.718 0.602 0.002 CAL 3KN 4 3KN NAK N2 N 0 1 Y N N 6.433 -16.717 14.583 -2.868 1.613 0.000 NAK 3KN 5 3KN CAJ C4 C 0 1 Y N N 7.469 -15.751 14.475 -1.563 1.430 -0.002 CAJ 3KN 6 3KN CAG C5 C 0 1 Y N N 7.169 -14.443 14.818 -1.026 0.144 0.003 CAG 3KN 7 3KN CAE C6 C 0 1 Y N N 8.107 -13.487 14.795 0.437 -0.060 0.001 CAE 3KN 8 3KN SAA S1 S 0 1 Y N N 9.780 -13.636 14.330 1.664 1.209 -0.000 SAA 3KN 9 3KN NAD N3 N 0 1 Y N N 7.890 -12.234 15.226 1.052 -1.209 0.005 NAD 3KN 10 3KN NAC N4 N 0 1 Y N N 8.977 -11.377 15.196 2.312 -1.199 0.003 NAC 3KN 11 3KN CAB C7 C 0 1 Y N N 10.110 -11.938 14.745 2.909 -0.041 -0.001 CAB 3KN 12 3KN NAF N5 N 0 1 N N N 11.277 -11.295 14.634 4.279 0.172 -0.002 NAF 3KN 13 3KN H1 H1 H 0 1 N N N 4.730 -12.794 15.935 -2.033 -3.006 -0.003 H1 3KN 14 3KN H2 H2 H 0 1 N N N 6.303 -12.639 16.346 -0.460 -2.418 -0.010 H2 3KN 15 3KN H3 H3 H 0 1 N N N 3.865 -14.795 15.723 -3.979 -1.522 0.000 H3 3KN 16 3KN H4 H4 H 0 1 N N N 4.368 -17.159 15.099 -4.779 0.801 0.003 H4 3KN 17 3KN H5 H5 H 0 1 N N N 8.457 -16.027 14.137 -0.904 2.285 -0.003 H5 3KN 18 3KN H6 H6 H 0 1 N N N 11.969 -11.919 14.272 4.630 1.076 -0.003 H6 3KN 19 3KN H7 H7 H 0 1 N N N 11.172 -10.518 14.013 4.887 -0.584 -0.003 H7 3KN 20 # 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 3KN SAA CAB SING Y N 1 3KN SAA CAE SING Y N 2 3KN CAJ NAK DOUB Y N 3 3KN CAJ CAG SING Y N 4 3KN NAK CAL SING Y N 5 3KN NAF CAB SING N N 6 3KN CAB NAC DOUB Y N 7 3KN CAE CAG SING N N 8 3KN CAE NAD DOUB Y N 9 3KN CAG CAI DOUB Y N 10 3KN CAL CAH DOUB Y N 11 3KN NAC NAD SING Y N 12 3KN CAI CAH SING Y N 13 3KN CAI NAM SING N N 14 3KN NAM H1 SING N N 15 3KN NAM H2 SING N N 16 3KN CAH H3 SING N N 17 3KN CAL H4 SING N N 18 3KN CAJ H5 SING N N 19 3KN NAF H6 SING N N 20 3KN NAF H7 SING N N 21 # 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 3KN SMILES ACDLabs 12.01 "n2cc(c1nnc(s1)N)c(N)cc2" 3KN InChI InChI 1.03 "InChI=1S/C7H7N5S/c8-5-1-2-10-3-4(5)6-11-12-7(9)13-6/h1-3H,(H2,8,10)(H2,9,12)" 3KN InChIKey InChI 1.03 MNHIQWZHQXNGMA-UHFFFAOYSA-N 3KN SMILES_CANONICAL CACTVS 3.385 "Nc1sc(nn1)c2cnccc2N" 3KN SMILES CACTVS 3.385 "Nc1sc(nn1)c2cnccc2N" 3KN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cncc(c1N)c2nnc(s2)N" 3KN SMILES "OpenEye OEToolkits" 1.9.2 "c1cncc(c1N)c2nnc(s2)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 3KN "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine" 3KN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(4-azanylpyridin-3-yl)-1,3,4-thiadiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3KN "Create component" 2014-09-05 EBI 3KN "Modify descriptor" 2014-09-05 RCSB 3KN "Initial release" 2015-09-23 RCSB #