data_9VT # _chem_comp.id 9VT _chem_comp.name "5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-19 _chem_comp.pdbx_modified_date 2018-02-09 _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 237.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9VT _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 5OIO _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 9VT C10 C1 C 0 1 Y N N 12.894 6.138 36.229 -2.416 0.068 0.098 C10 9VT 1 9VT N12 N1 N 0 1 Y N N 11.464 5.939 34.530 -0.789 -0.736 1.330 N12 9VT 2 9VT C13 C2 C 0 1 Y N N 10.627 6.029 35.493 -0.152 0.353 1.048 C13 9VT 3 9VT C20 C3 C 0 1 N N N 6.966 9.941 33.777 4.536 -2.270 -0.782 C20 9VT 4 9VT C24 C4 C 0 1 Y N N 7.407 8.921 36.134 3.593 0.115 -1.132 C24 9VT 5 9VT C26 C5 C 0 1 Y N N 8.023 7.774 36.553 2.698 0.911 -0.502 C26 9VT 6 9VT C01 C6 C 0 1 N N N 15.595 6.655 38.776 -5.865 -0.770 -1.130 C01 9VT 7 9VT C05 C7 C 0 1 N N N 14.160 6.547 38.328 -4.577 -1.041 -0.350 C05 9VT 8 9VT N08 N2 N 0 1 N N N 14.064 6.211 36.875 -3.657 0.087 -0.520 N08 9VT 9 9VT N11 N3 N 0 1 Y N N 12.794 6.014 34.942 -1.944 -0.887 0.848 N11 9VT 10 9VT C14 C8 C 0 1 N N N 9.150 5.882 35.288 1.230 0.721 1.524 C14 9VT 11 9VT N17 N4 N 0 1 Y N N 8.445 7.143 35.423 2.223 0.233 0.564 N17 9VT 12 9VT N18 N5 N 0 1 Y N N 8.116 7.842 34.296 2.847 -1.021 0.590 N18 9VT 13 9VT C19 C9 C 0 1 Y N N 7.482 8.920 34.738 3.663 -1.093 -0.430 C19 9VT 14 9VT C27 C10 C 0 1 N N N 8.237 7.234 37.935 2.302 2.305 -0.916 C27 9VT 15 9VT S31 S1 S 0 1 Y N N 11.373 6.183 37.059 -1.186 1.331 0.005 S31 9VT 16 9VT H21 H1 H 0 1 N N N 7.204 9.631 32.749 3.991 -2.942 -1.444 H21 9VT 17 9VT H22 H2 H 0 1 N N N 5.876 10.032 33.890 5.437 -1.916 -1.285 H22 9VT 18 9VT H23 H3 H 0 1 N N N 7.439 10.912 33.985 4.813 -2.802 0.128 H23 9VT 19 9VT H25 H4 H 0 1 N N N 6.953 9.677 36.757 4.151 0.366 -2.022 H25 9VT 20 9VT H02 H5 H 0 1 N N N 15.628 6.903 39.847 -6.333 0.140 -0.754 H02 9VT 21 9VT H03 H6 H 0 1 N N N 16.105 5.695 38.606 -5.631 -0.648 -2.187 H03 9VT 22 9VT H04 H7 H 0 1 N N N 16.100 7.446 38.202 -6.550 -1.609 -1.003 H04 9VT 23 9VT H06 H8 H 0 1 N N N 13.656 7.508 38.507 -4.811 -1.163 0.708 H06 9VT 24 9VT H07 H9 H 0 1 N N N 13.662 5.758 38.911 -4.109 -1.951 -0.725 H07 9VT 25 9VT H09 H10 H 0 1 N N N 14.497 5.316 36.768 -3.916 0.846 -1.065 H09 9VT 26 9VT H16 H11 H 0 1 N N N 8.758 5.176 36.035 1.309 1.805 1.608 H16 9VT 27 9VT H15 H12 H 0 1 N N N 8.971 5.484 34.278 1.412 0.267 2.498 H15 9VT 28 9VT H29 H13 H 0 1 N N N 9.193 7.606 38.331 1.453 2.254 -1.598 H29 9VT 29 9VT H30 H14 H 0 1 N N N 7.416 7.564 38.589 2.025 2.881 -0.034 H30 9VT 30 9VT H28 H15 H 0 1 N N N 8.258 6.135 37.900 3.142 2.787 -1.417 H28 9VT 31 # 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 9VT C20 C19 SING N N 1 9VT N18 C19 DOUB Y N 2 9VT N18 N17 SING Y N 3 9VT N12 N11 SING Y N 4 9VT N12 C13 DOUB Y N 5 9VT C19 C24 SING Y N 6 9VT N11 C10 DOUB Y N 7 9VT C14 N17 SING N N 8 9VT C14 C13 SING N N 9 9VT N17 C26 SING Y N 10 9VT C13 S31 SING Y N 11 9VT C24 C26 DOUB Y N 12 9VT C10 N08 SING N N 13 9VT C10 S31 SING Y N 14 9VT C26 C27 SING N N 15 9VT N08 C05 SING N N 16 9VT C05 C01 SING N N 17 9VT C20 H21 SING N N 18 9VT C20 H22 SING N N 19 9VT C20 H23 SING N N 20 9VT C24 H25 SING N N 21 9VT C01 H02 SING N N 22 9VT C01 H03 SING N N 23 9VT C01 H04 SING N N 24 9VT C05 H06 SING N N 25 9VT C05 H07 SING N N 26 9VT N08 H09 SING N N 27 9VT C14 H16 SING N N 28 9VT C14 H15 SING N N 29 9VT C27 H29 SING N N 30 9VT C27 H30 SING N N 31 9VT C27 H28 SING N N 32 # 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 9VT InChI InChI 1.03 "InChI=1S/C10H15N5S/c1-4-11-10-13-12-9(16-10)6-15-8(3)5-7(2)14-15/h5H,4,6H2,1-3H3,(H,11,13)" 9VT InChIKey InChI 1.03 OGQQDXKQAWKFFF-UHFFFAOYSA-N 9VT SMILES_CANONICAL CACTVS 3.385 "CCNc1sc(Cn2nc(C)cc2C)nn1" 9VT SMILES CACTVS 3.385 "CCNc1sc(Cn2nc(C)cc2C)nn1" 9VT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNc1nnc(s1)Cn2c(cc(n2)C)C" 9VT SMILES "OpenEye OEToolkits" 2.0.6 "CCNc1nnc(s1)Cn2c(cc(n2)C)C" # 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 9VT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-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 9VT "Create component" 2017-07-19 EBI 9VT "Initial release" 2018-02-14 RCSB #