data_L07 # _chem_comp.id L07 _chem_comp.name "2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CL075; 3M-002" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-22 _chem_comp.pdbx_modified_date 2021-03-13 _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 243.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L07 _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 3W3K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 L07 C7 C7 C 0 1 N N N 32.955 2.699 -4.697 -4.308 0.330 0.802 C7 C07 1 L07 C8 C8 C 0 1 N N N 33.254 2.059 -3.360 -5.824 0.450 0.634 C8 C07 2 L07 C12 C12 C 0 1 Y N N 27.262 -3.086 -3.588 3.947 -0.337 0.266 C12 C07 3 L07 C11 C11 C 0 1 Y N N 27.844 -4.059 -4.396 4.451 0.930 0.278 C11 C07 4 L07 C10 C10 C 0 1 Y N N 28.951 -3.759 -5.189 3.615 2.034 0.150 C10 C07 5 L07 C9 C9 C 0 1 Y N N 29.509 -2.482 -5.212 2.267 1.877 0.009 C9 C07 6 L07 N2 N2 N 0 1 Y N N 29.491 2.016 -3.633 -1.525 -0.986 -0.305 N2 C07 7 L07 N1 N1 N 0 1 Y N N 27.201 -0.855 -2.766 2.042 -1.770 0.103 N1 C07 8 L07 N N N 0 1 N N N 27.057 1.334 -1.912 0.307 -3.305 -0.033 N C07 9 L07 C2 C2 C 0 1 Y N N 28.963 -1.478 -4.422 1.719 0.590 -0.006 C2 C07 10 L07 C3 C3 C 0 1 Y N N 29.478 -0.190 -4.395 0.285 0.368 -0.154 C3 C07 11 L07 C4 C4 C 0 1 Y N N 28.838 0.821 -3.519 -0.191 -0.941 -0.162 C4 C07 12 L07 C5 C5 C 0 1 Y N N 30.551 1.999 -4.496 -2.155 0.124 -0.411 C5 C07 13 L07 C6 C6 C 0 1 N N N 31.491 3.117 -4.865 -3.648 0.242 -0.576 C6 C07 14 L07 C1 C1 C 0 1 Y N N 27.782 -1.796 -3.559 2.566 -0.537 0.124 C1 C07 15 L07 C C C 0 1 Y N N 27.657 0.417 -2.710 0.758 -1.996 -0.023 C C07 16 L07 S S S 0 1 Y N N 30.790 0.436 -5.254 -1.086 1.453 -0.340 S C07 17 L07 H1 H1 H 0 1 N N N 33.204 1.979 -5.490 -3.931 1.205 1.330 H1 C07 18 L07 H2 H2 H 0 1 N N N 33.586 3.594 -4.803 -4.076 -0.568 1.374 H2 C07 19 L07 H3 H3 H 0 1 N N N 34.319 1.787 -3.313 -6.057 1.348 0.062 H3 C07 20 L07 H4 H4 H 0 1 N N N 33.021 2.770 -2.553 -6.202 -0.426 0.105 H4 C07 21 L07 H5 H5 H 0 1 N N N 32.639 1.155 -3.241 -6.295 0.513 1.615 H5 C07 22 L07 H6 H6 H 0 1 N N N 26.403 -3.334 -2.981 4.610 -1.184 0.362 H6 C07 23 L07 H7 H7 H 0 1 N N N 27.433 -5.058 -4.409 5.515 1.078 0.388 H7 C07 24 L07 H8 H8 H 0 1 N N N 29.387 -4.535 -5.800 4.037 3.028 0.163 H8 C07 25 L07 H9 H9 H 0 1 N N N 30.362 -2.274 -5.841 1.626 2.740 -0.089 H9 C07 26 L07 H10 H10 H 0 1 N N N 26.291 0.908 -1.431 0.939 -4.036 0.052 H10 C07 27 L07 H11 H11 H 0 1 N N N 27.718 1.680 -1.246 -0.640 -3.491 -0.126 H11 C07 28 L07 H12 H12 H 0 1 N N N 31.290 3.982 -4.216 -4.026 -0.634 -1.104 H12 C07 29 L07 H13 H13 H 0 1 N N N 31.318 3.398 -5.914 -3.881 1.140 -1.148 H13 C07 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 L07 S C5 SING Y N 1 L07 S C3 SING Y N 2 L07 C9 C10 DOUB Y N 3 L07 C9 C2 SING Y N 4 L07 C10 C11 SING Y N 5 L07 C6 C7 SING N N 6 L07 C6 C5 SING N N 7 L07 C7 C8 SING N N 8 L07 C5 N2 DOUB Y N 9 L07 C2 C3 DOUB Y N 10 L07 C2 C1 SING Y N 11 L07 C11 C12 DOUB Y N 12 L07 C3 C4 SING Y N 13 L07 N2 C4 SING Y N 14 L07 C12 C1 SING Y N 15 L07 C1 N1 DOUB Y N 16 L07 C4 C DOUB Y N 17 L07 N1 C SING Y N 18 L07 C N SING N N 19 L07 C7 H1 SING N N 20 L07 C7 H2 SING N N 21 L07 C8 H3 SING N N 22 L07 C8 H4 SING N N 23 L07 C8 H5 SING N N 24 L07 C12 H6 SING N N 25 L07 C11 H7 SING N N 26 L07 C10 H8 SING N N 27 L07 C9 H9 SING N N 28 L07 N H10 SING N N 29 L07 N H11 SING N N 30 L07 C6 H12 SING N N 31 L07 C6 H13 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 L07 SMILES ACDLabs 12.01 "n2c1ccccc1c3sc(nc3c2N)CCC" L07 InChI InChI 1.03 "InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)" L07 InChIKey InChI 1.03 NFYMGJSUKCDVJR-UHFFFAOYSA-N L07 SMILES_CANONICAL CACTVS 3.370 "CCCc1sc2c3ccccc3nc(N)c2n1" L07 SMILES CACTVS 3.370 "CCCc1sc2c3ccccc3nc(N)c2n1" L07 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1nc2c(s1)c3ccccc3nc2N" L07 SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1nc2c(s1)c3ccccc3nc2N" # # 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 L07 "SYSTEMATIC NAME" ACDLabs 12.01 "2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine" L07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-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 L07 "Create component" 2013-01-22 PDBJ L07 "Initial release" 2013-04-03 RCSB L07 "Modify synonyms" 2021-03-13 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 L07 CL075 PDB ? 2 L07 3M-002 PDB ? ##