data_L9T # _chem_comp.id L9T _chem_comp.name "N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-01 _chem_comp.pdbx_modified_date 2021-07-07 _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 328.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L9T _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 6SFC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 L9T C1 C1 C 0 1 Y N N 34.585 -0.750 35.572 -2.141 0.802 -0.889 C1 L9T 1 L9T C2 C2 C 0 1 Y N N 32.786 -1.097 36.756 -0.249 0.298 0.178 C2 L9T 2 L9T C3 C3 C 0 1 N N N 30.607 -1.515 37.915 2.015 1.023 -0.486 C3 L9T 3 L9T C7 C4 C 0 1 Y N N 27.601 -0.645 35.046 6.049 0.588 0.870 C7 L9T 4 L9T C8 C5 C 0 1 Y N N 28.082 0.282 35.955 5.452 -0.432 0.148 C8 L9T 5 L9T C9 C6 C 0 1 N N N 28.567 2.130 37.136 5.024 -2.080 -1.297 C9 L9T 6 L9T C10 C7 C 0 1 Y N N 29.043 -0.038 36.882 4.139 -0.292 -0.295 C10 L9T 7 L9T C11 C8 C 0 1 Y N N 34.412 0.545 36.008 -2.699 0.064 0.091 C11 L9T 8 L9T C12 C9 C 0 1 Y N N 35.527 1.312 35.824 -4.141 -0.219 0.252 C12 L9T 9 L9T C13 C10 C 0 1 Y N N 36.669 0.920 35.029 -4.727 -0.986 1.281 C13 L9T 10 L9T C14 C11 C 0 1 Y N N 37.383 2.053 34.846 -6.062 -1.002 1.076 C14 L9T 11 L9T C15 C12 C 0 1 N N N 37.083 4.437 35.581 -7.648 -0.038 -0.611 C15 L9T 12 L9T N2 N1 N 0 1 Y N N 36.703 3.038 35.469 -6.323 -0.278 -0.034 N2 L9T 13 L9T N3 N2 N 0 1 Y N N 35.489 2.647 35.920 -5.108 0.205 -0.537 N3 L9T 14 L9T S S1 S 0 1 Y N N 32.959 0.624 36.969 -1.408 -0.503 1.146 S L9T 15 L9T N N3 N 0 1 Y N N 33.796 -1.668 36.185 -0.830 0.905 -0.811 N L9T 16 L9T C C13 C 0 1 N N N 35.768 -1.342 34.880 -2.948 1.448 -1.986 C L9T 17 L9T N1 N4 N 0 1 N N N 31.615 -1.724 36.896 1.116 0.299 0.416 N1 L9T 18 L9T C4 C14 C 0 1 Y N N 29.363 -1.373 37.097 3.436 0.868 -0.009 C4 L9T 19 L9T C5 C15 C 0 1 Y N N 29.005 -2.288 36.105 4.038 1.882 0.713 C5 L9T 20 L9T O2 O1 O 0 1 N N N 27.776 1.624 36.054 5.921 -1.649 -0.257 O2 L9T 21 L9T O1 O2 O 0 1 N N N 29.314 1.045 37.695 3.785 -1.420 -0.975 O1 L9T 22 L9T C6 C16 C 0 1 Y N N 28.093 -1.940 35.117 5.342 1.742 1.151 C6 L9T 23 L9T H1 H1 H 0 1 N N N 30.542 -2.377 38.595 1.924 0.618 -1.493 H1 L9T 24 L9T H2 H2 H 0 1 N N N 30.809 -0.603 38.496 1.748 2.080 -0.493 H2 L9T 25 L9T H3 H3 H 0 1 N N N 26.866 -0.368 34.305 7.066 0.480 1.217 H3 L9T 26 L9T H4 H4 H 0 1 N N N 29.256 2.902 36.763 5.387 -1.759 -2.273 H4 L9T 27 L9T H5 H5 H 0 1 N N N 27.911 2.564 37.905 4.898 -3.163 -1.273 H5 L9T 28 L9T H6 H6 H 0 1 N N N 36.902 -0.068 34.660 -4.202 -1.474 2.088 H6 L9T 29 L9T H7 H7 H 0 1 N N N 38.314 2.151 34.307 -6.793 -1.505 1.692 H7 L9T 30 L9T H8 H8 H 0 1 N N N 36.265 5.003 36.050 -8.074 0.867 -0.180 H8 L9T 31 L9T H9 H9 H 0 1 N N N 37.989 4.522 36.199 -7.558 0.082 -1.691 H9 L9T 32 L9T H10 H10 H 0 1 N N N 37.283 4.844 34.579 -8.298 -0.885 -0.393 H10 L9T 33 L9T H11 H11 H 0 1 N N N 35.761 -2.434 35.010 -3.247 2.449 -1.675 H11 L9T 34 L9T H12 H12 H 0 1 N N N 35.724 -1.101 33.808 -2.343 1.515 -2.890 H12 L9T 35 L9T H13 H13 H 0 1 N N N 36.691 -0.927 35.312 -3.836 0.848 -2.185 H13 L9T 36 L9T H14 H14 H 0 1 N N N 31.138 -1.565 36.032 1.476 -0.179 1.179 H14 L9T 37 L9T H15 H15 H 0 1 N N N 29.441 -3.276 36.106 3.489 2.785 0.934 H15 L9T 38 L9T H16 H16 H 0 1 N N N 27.766 -2.680 34.402 5.809 2.537 1.714 H16 L9T 39 # # 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 L9T C14 C13 DOUB Y N 1 L9T C14 N2 SING Y N 2 L9T C C1 SING N N 3 L9T C13 C12 SING Y N 4 L9T C7 C6 DOUB Y N 5 L9T C7 C8 SING Y N 6 L9T C6 C5 SING Y N 7 L9T N2 C15 SING N N 8 L9T N2 N3 SING Y N 9 L9T C1 C11 DOUB Y N 10 L9T C1 N SING Y N 11 L9T C12 N3 DOUB Y N 12 L9T C12 C11 SING N N 13 L9T C8 O2 SING N N 14 L9T C8 C10 DOUB Y N 15 L9T C11 S SING Y N 16 L9T O2 C9 SING N N 17 L9T C5 C4 DOUB Y N 18 L9T N C2 DOUB Y N 19 L9T C2 N1 SING N N 20 L9T C2 S SING Y N 21 L9T C10 C4 SING Y N 22 L9T C10 O1 SING N N 23 L9T N1 C3 SING N N 24 L9T C4 C3 SING N N 25 L9T C9 O1 SING N N 26 L9T C3 H1 SING N N 27 L9T C3 H2 SING N N 28 L9T C7 H3 SING N N 29 L9T C9 H4 SING N N 30 L9T C9 H5 SING N N 31 L9T C13 H6 SING N N 32 L9T C14 H7 SING N N 33 L9T C15 H8 SING N N 34 L9T C15 H9 SING N N 35 L9T C15 H10 SING N N 36 L9T C H11 SING N N 37 L9T C H12 SING N N 38 L9T C H13 SING N N 39 L9T N1 H14 SING N N 40 L9T C5 H15 SING N N 41 L9T C6 H16 SING N N 42 # # 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 L9T InChI InChI 1.03 "InChI=1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)" L9T InChIKey InChI 1.03 VRBFSPXSSUIMQI-UHFFFAOYSA-N L9T SMILES_CANONICAL CACTVS 3.385 "Cn1ccc(n1)c2sc(NCc3cccc4OCOc34)nc2C" L9T SMILES CACTVS 3.385 "Cn1ccc(n1)c2sc(NCc3cccc4OCOc34)nc2C" L9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)NCc2cccc3c2OCO3)c4ccn(n4)C" L9T SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)NCc2cccc3c2OCO3)c4ccn(n4)C" # _pdbx_chem_comp_identifier.comp_id L9T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-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 L9T "Create component" 2019-08-01 PDBE L9T "Initial release" 2019-09-25 RCSB L9T "Modify aromatic_flag" 2021-07-07 PDBE L9T "Modify name" 2021-07-07 PDBE ##