data_L5S # _chem_comp.id L5S _chem_comp.name "13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-17 _chem_comp.pdbx_modified_date 2014-04-28 _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 280.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5S _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 4C67 _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 L5S CAS CAS C 0 1 Y N N -10.403 -6.356 1.203 -0.118 -0.672 0.561 CAS L5S 1 L5S CAJ CAJ C 0 1 Y N N -9.126 -6.928 0.891 -0.629 -1.984 0.920 CAJ L5S 2 L5S CAP CAP C 0 1 Y N N -8.840 -6.873 -0.439 0.274 -2.947 0.858 CAP L5S 3 L5S CAU CAU C 0 1 Y N N -11.026 -5.892 0.061 1.228 -0.713 0.260 CAU L5S 4 L5S NAV NAV N 0 1 Y N N -12.286 -5.283 0.031 1.990 0.410 -0.069 NAV L5S 5 L5S CAR CAR C 0 1 Y N N -12.782 -4.252 -0.737 3.040 0.507 -0.920 CAR L5S 6 L5S CAA CAA C 0 1 N N N -11.987 -3.465 -1.714 3.634 -0.604 -1.745 CAA L5S 7 L5S NAM NAM N 0 1 Y N N -14.044 -4.059 -0.451 3.438 1.754 -0.886 NAM L5S 8 L5S NAN NAN N 0 1 Y N N -14.406 -4.969 0.537 2.700 2.430 -0.075 NAN L5S 9 L5S CAT CAT C 0 1 Y N N -13.347 -5.686 0.817 1.794 1.653 0.445 CAT L5S 10 L5S CAK CAK C 0 1 N N N -13.198 -6.775 1.817 0.710 2.022 1.424 CAK L5S 11 L5S NAL NAL N 0 1 N N N -12.248 -6.365 2.862 -0.596 1.735 0.825 NAL L5S 12 L5S CAO CAO C 0 1 N N N -10.979 -6.240 2.547 -0.959 0.539 0.493 CAO L5S 13 L5S CAQ CAQ C 0 1 Y N N -10.066 -5.852 3.648 -2.346 0.369 -0.001 CAQ L5S 14 L5S CAF CAF C 0 1 Y N N -10.379 -6.183 4.964 -3.328 1.299 0.338 CAF L5S 15 L5S CAD CAD C 0 1 Y N N -9.575 -5.753 6.008 -4.618 1.136 -0.126 CAD L5S 16 L5S CAC CAC C 0 1 Y N N -8.450 -4.999 5.754 -4.937 0.053 -0.925 CAC L5S 17 L5S CAE CAE C 0 1 Y N N -8.120 -4.677 4.458 -3.966 -0.873 -1.264 CAE L5S 18 L5S CAG CAG C 0 1 Y N N -8.920 -5.099 3.406 -2.672 -0.718 -0.811 CAG L5S 19 L5S S S S 0 1 Y N N -10.087 -6.142 -1.348 1.827 -2.307 0.358 S L5S 20 L5S HAJ HAJ H 0 1 N N N -8.464 -7.355 1.629 -1.655 -2.156 1.212 HAJ L5S 21 L5S HAP HAP H 0 1 N N N -7.925 -7.250 -0.871 0.082 -3.985 1.084 HAP L5S 22 L5S HAA1 HAA1 H 0 0 N N N -12.623 -2.689 -2.165 3.134 -0.646 -2.713 HAA1 L5S 23 L5S HAA2 HAA2 H 0 0 N N N -11.139 -2.990 -1.199 4.698 -0.418 -1.894 HAA2 L5S 24 L5S HAA3 HAA3 H 0 0 N N N -11.609 -4.133 -2.502 3.501 -1.554 -1.226 HAA3 L5S 25 L5S HAK1 HAK1 H 0 0 N N N -14.176 -6.987 2.275 0.828 1.438 2.337 HAK1 L5S 26 L5S HAK2 HAK2 H 0 0 N N N -12.823 -7.681 1.318 0.777 3.085 1.658 HAK2 L5S 27 L5S HAF HAF H 0 1 N N N -11.255 -6.779 5.173 -3.081 2.145 0.962 HAF L5S 28 L5S HAG HAG H 0 1 N N N -8.652 -4.842 2.392 -1.914 -1.439 -1.080 HAG L5S 29 L5S HAD HAD H 0 1 N N N -9.831 -6.010 7.025 -5.380 1.855 0.137 HAD L5S 30 L5S HAC HAC H 0 1 N N N -7.829 -4.662 6.571 -5.947 -0.071 -1.285 HAC L5S 31 L5S HAE HAE H 0 1 N N N -7.234 -4.093 4.258 -4.221 -1.717 -1.888 HAE L5S 32 # 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 L5S CAS CAJ SING Y N 1 L5S CAS CAU DOUB Y N 2 L5S CAS CAO SING N N 3 L5S CAJ CAP DOUB Y N 4 L5S CAP S SING Y N 5 L5S CAU NAV SING N N 6 L5S CAU S SING Y N 7 L5S NAV CAR SING Y N 8 L5S NAV CAT SING Y N 9 L5S CAR CAA SING N N 10 L5S CAR NAM DOUB Y N 11 L5S NAM NAN SING Y N 12 L5S NAN CAT DOUB Y N 13 L5S CAT CAK SING N N 14 L5S CAK NAL SING N N 15 L5S NAL CAO DOUB N N 16 L5S CAO CAQ SING N N 17 L5S CAQ CAF SING Y N 18 L5S CAQ CAG DOUB Y N 19 L5S CAF CAD DOUB Y N 20 L5S CAD CAC SING Y N 21 L5S CAC CAE DOUB Y N 22 L5S CAE CAG SING Y N 23 L5S CAJ HAJ SING N N 24 L5S CAP HAP SING N N 25 L5S CAA HAA1 SING N N 26 L5S CAA HAA2 SING N N 27 L5S CAA HAA3 SING N N 28 L5S CAK HAK1 SING N N 29 L5S CAK HAK2 SING N N 30 L5S CAF HAF SING N N 31 L5S CAG HAG SING N N 32 L5S CAD HAD SING N N 33 L5S CAC HAC SING N N 34 L5S CAE HAE SING N N 35 # 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 L5S SMILES ACDLabs 12.01 "N2=C(c3ccsc3n1c(nnc1C)C2)c4ccccc4" L5S InChI InChI 1.03 "InChI=1S/C15H12N4S/c1-10-17-18-13-9-16-14(11-5-3-2-4-6-11)12-7-8-20-15(12)19(10)13/h2-8H,9H2,1H3" L5S InChIKey InChI 1.03 SIRFTOWPWPCSOP-UHFFFAOYSA-N L5S SMILES_CANONICAL CACTVS 3.385 "Cc1nnc2CN=C(c3ccccc3)c4ccsc4n12" L5S SMILES CACTVS 3.385 "Cc1nnc2CN=C(c3ccccc3)c4ccsc4n12" L5S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nnc2n1-c3c(ccs3)C(=NC2)c4ccccc4" L5S SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nnc2n1-c3c(ccs3)C(=NC2)c4ccccc4" # 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 L5S "SYSTEMATIC NAME" ACDLabs 12.01 "9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L5S "Create component" 2013-09-17 EBI L5S "Initial release" 2013-10-02 RCSB L5S "Other modification" 2014-04-28 EBI #