data_2N6 # _chem_comp.id 2N6 _chem_comp.name "4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-06 _chem_comp.pdbx_modified_date 2012-10-19 _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 294.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2N6 _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 4FCQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 2N6 C19 C19 C 0 1 N N N 32.804 13.470 24.361 -0.896 2.133 1.718 C19 2N6 1 2N6 C17 C17 C 0 1 Y N N 33.556 12.120 24.183 -1.796 1.461 0.714 C17 2N6 2 2N6 C16 C16 C 0 1 Y N N 34.905 12.222 23.869 -3.136 1.787 0.659 C16 2N6 3 2N6 C15 C15 C 0 1 Y N N 35.692 11.088 23.676 -3.963 1.175 -0.266 C15 2N6 4 2N6 C18 C18 C 0 1 N N N 37.184 11.222 23.285 -5.425 1.536 -0.320 C18 2N6 5 2N6 C14 C14 C 0 1 Y N N 35.126 9.834 23.815 -3.453 0.232 -1.141 C14 2N6 6 2N6 C13 C13 C 0 1 Y N N 33.809 9.708 24.166 -2.114 -0.102 -1.095 C13 2N6 7 2N6 C5 C5 C 0 1 Y N N 32.998 10.835 24.319 -1.276 0.511 -0.165 C5 2N6 8 2N6 C4 C4 C 0 1 Y N N 31.689 10.605 24.747 0.162 0.160 -0.115 C4 2N6 9 2N6 C8 C8 C 0 1 Y N N 30.521 10.943 24.076 0.571 -1.172 0.038 C8 2N6 10 2N6 N1 N1 N 0 1 Y N N 31.550 10.050 25.975 1.098 1.102 -0.220 N1 2N6 11 2N6 C2 C2 C 0 1 Y N N 30.325 9.816 26.552 2.386 0.790 -0.176 C2 2N6 12 2N6 S6 S6 S 0 1 N N N 30.177 9.014 28.120 3.576 2.082 -0.319 S6 2N6 13 2N6 C7 C7 C 0 1 N N N 31.304 7.596 27.984 5.103 1.117 -0.197 C7 2N6 14 2N6 N3 N3 N 0 1 Y N N 29.209 10.146 25.914 2.812 -0.454 -0.027 N3 2N6 15 2N6 C9 C9 C 0 1 Y N N 29.295 10.675 24.681 1.948 -1.460 0.080 C9 2N6 16 2N6 N10 N10 N 0 1 Y N N 28.360 11.071 23.855 2.079 -2.816 0.234 N10 2N6 17 2N6 C11 C11 C 0 1 Y N N 28.914 11.582 22.750 0.856 -3.409 0.292 C11 2N6 18 2N6 C12 C12 C 0 1 Y N N 30.234 11.533 22.849 -0.119 -2.463 0.178 C12 2N6 19 2N6 C20 C20 C 0 1 N N N 31.231 11.969 21.906 -1.534 -2.682 0.193 C20 2N6 20 2N6 N21 N21 N 0 1 N N N 32.050 12.270 21.185 -2.657 -2.856 0.205 N21 2N6 21 2N6 H1 H1 H 0 1 N N N 32.389 13.789 23.394 -0.400 2.984 1.249 H1 2N6 22 2N6 H2 H2 H 0 1 N N N 31.987 13.342 25.086 -1.490 2.480 2.564 H2 2N6 23 2N6 H3 H3 H 0 1 N N N 33.505 14.234 24.729 -0.146 1.423 2.067 H3 2N6 24 2N6 H4 H4 H 0 1 N N N 35.353 13.200 23.772 -3.539 2.523 1.339 H4 2N6 25 2N6 H5 H5 H 0 1 N N N 37.275 11.252 22.189 -5.986 0.880 0.345 H5 2N6 26 2N6 H6 H6 H 0 1 N N N 37.593 12.149 23.713 -5.555 2.571 -0.005 H6 2N6 27 2N6 H7 H7 H 0 1 N N N 37.744 10.360 23.676 -5.790 1.417 -1.340 H7 2N6 28 2N6 H8 H8 H 0 1 N N N 35.725 8.951 23.646 -4.103 -0.243 -1.860 H8 2N6 29 2N6 H9 H9 H 0 1 N N N 33.392 8.725 24.327 -1.717 -0.838 -1.779 H9 2N6 30 2N6 H10 H10 H 0 1 N N N 31.286 7.022 28.922 5.128 0.596 0.760 H10 2N6 31 2N6 H11 H11 H 0 1 N N N 30.983 6.951 27.153 5.139 0.389 -1.008 H11 2N6 32 2N6 H12 H12 H 0 1 N N N 32.326 7.957 27.794 5.961 1.785 -0.270 H12 2N6 33 2N6 H13 H13 H 0 1 N N N 27.377 11.002 24.025 2.925 -3.286 0.293 H13 2N6 34 2N6 H14 H14 H 0 1 N N N 28.368 11.975 21.905 0.683 -4.469 0.409 H14 2N6 35 # 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 2N6 N21 C20 TRIP N N 1 2N6 C20 C12 SING N N 2 2N6 C11 C12 DOUB Y N 3 2N6 C11 N10 SING Y N 4 2N6 C12 C8 SING Y N 5 2N6 C18 C15 SING N N 6 2N6 C15 C14 DOUB Y N 7 2N6 C15 C16 SING Y N 8 2N6 C14 C13 SING Y N 9 2N6 N10 C9 SING Y N 10 2N6 C16 C17 DOUB Y N 11 2N6 C8 C9 DOUB Y N 12 2N6 C8 C4 SING Y N 13 2N6 C13 C5 DOUB Y N 14 2N6 C17 C5 SING Y N 15 2N6 C17 C19 SING N N 16 2N6 C5 C4 SING N N 17 2N6 C9 N3 SING Y N 18 2N6 C4 N1 DOUB Y N 19 2N6 N3 C2 DOUB Y N 20 2N6 N1 C2 SING Y N 21 2N6 C2 S6 SING N N 22 2N6 C7 S6 SING N N 23 2N6 C19 H1 SING N N 24 2N6 C19 H2 SING N N 25 2N6 C19 H3 SING N N 26 2N6 C16 H4 SING N N 27 2N6 C18 H5 SING N N 28 2N6 C18 H6 SING N N 29 2N6 C18 H7 SING N N 30 2N6 C14 H8 SING N N 31 2N6 C13 H9 SING N N 32 2N6 C7 H10 SING N N 33 2N6 C7 H11 SING N N 34 2N6 C7 H12 SING N N 35 2N6 N10 H13 SING N N 36 2N6 C11 H14 SING N N 37 # 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 2N6 SMILES ACDLabs 12.01 "N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C" 2N6 InChI InChI 1.03 "InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)" 2N6 InChIKey InChI 1.03 LXUVFEGNZXPXCA-UHFFFAOYSA-N 2N6 SMILES_CANONICAL CACTVS 3.370 "CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C" 2N6 SMILES CACTVS 3.370 "CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C" 2N6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N" 2N6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#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 2N6 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" 2N6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2N6 "Create component" 2012-06-06 RCSB 2N6 "Initial release" 2012-10-19 RCSB #