data_IE6 # _chem_comp.id IE6 _chem_comp.name "N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-10 _chem_comp.pdbx_modified_date 2014-09-05 _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 336.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IE6 _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 4BIE _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 IE6 C12 C12 C 0 1 Y N N -49.642 12.661 -7.492 0.160 -0.450 -2.096 C12 IE6 1 IE6 C13 C13 C 0 1 Y N N -50.110 13.946 -7.826 -1.123 0.055 -2.081 C13 IE6 2 IE6 C06 C06 C 0 1 Y N N -49.269 9.945 -6.968 2.575 -2.167 -1.081 C06 IE6 3 IE6 C03 C03 C 0 1 Y N N -52.338 10.038 -4.810 3.067 1.238 0.613 C03 IE6 4 IE6 C07 C07 C 0 1 Y N N -48.870 8.572 -6.599 3.871 -2.575 -0.827 C07 IE6 5 IE6 C04 C04 C 0 1 Y N N -51.154 9.742 -5.555 3.102 -0.099 0.025 C04 IE6 6 IE6 C05 C05 C 0 1 Y N N -50.365 10.528 -6.460 2.162 -0.902 -0.653 C05 IE6 7 IE6 C11 C11 C 0 1 Y N N -50.578 11.861 -6.880 0.790 -0.423 -0.902 C11 IE6 8 IE6 C02 C02 C 0 1 Y N N -52.564 8.935 -4.091 4.286 1.470 1.128 C02 IE6 9 IE6 C09 C09 C 0 1 Y N N -50.790 8.500 -5.219 4.400 -0.592 0.242 C09 IE6 10 IE6 C14 C14 C 0 1 Y N N -51.413 14.138 -7.456 -1.546 0.492 -0.890 C14 IE6 11 IE6 C01 C01 C 0 1 N N N -53.676 8.750 -3.134 4.702 2.733 1.836 C01 IE6 12 IE6 C20 C20 C 0 1 N N N -51.651 16.734 -5.335 -3.894 -0.819 1.077 C20 IE6 13 IE6 C21 C21 C 0 1 N N N -52.725 17.695 -4.900 -5.136 -1.642 1.426 C21 IE6 14 IE6 N08 N08 N 0 1 Y N N -49.772 7.892 -5.657 4.729 -1.804 -0.191 N08 IE6 15 IE6 N10 N10 N 0 1 Y N N -51.658 7.932 -4.313 5.094 0.385 0.914 N10 IE6 16 IE6 N19 N19 N 0 1 N N N -51.578 16.806 -6.801 -4.139 -0.063 -0.153 N19 IE6 17 IE6 N22 N22 N 0 1 N N N -53.771 16.863 -4.259 -4.891 -2.400 2.660 N22 IE6 18 IE6 O17 O17 O 0 1 N N N -52.123 15.917 -9.087 -2.994 1.994 0.589 O17 IE6 19 IE6 O18 O18 O 0 1 N N N -53.714 15.266 -7.216 -3.611 1.685 -1.814 O18 IE6 20 IE6 S15 S15 S 0 1 Y N N -52.055 12.727 -6.686 -0.280 0.272 0.309 S15 IE6 21 IE6 S16 S16 S 0 1 N N N -52.379 15.581 -7.700 -3.135 1.185 -0.572 S16 IE6 22 IE6 H12 H12 H 0 1 N N N -48.634 12.332 -7.699 0.622 -0.840 -2.990 H12 IE6 23 IE6 H13 H13 H 0 1 N N N -49.508 14.696 -8.319 -1.740 0.094 -2.966 H13 IE6 24 IE6 H06 H06 H 0 1 N N N -48.660 10.497 -7.668 1.891 -2.815 -1.608 H06 IE6 25 IE6 H07 H07 H 0 1 N N N -47.981 8.102 -6.992 4.189 -3.553 -1.158 H07 IE6 26 IE6 H03 H03 H 0 1 N N N -52.919 10.948 -4.825 2.223 1.912 0.630 H03 IE6 27 IE6 H011 H011 H 0 0 N N N -54.547 8.332 -3.660 4.500 2.636 2.903 H011 IE6 28 IE6 H012 H012 H 0 0 N N N -53.363 8.059 -2.337 5.768 2.902 1.682 H012 IE6 29 IE6 H013 H013 H 0 0 N N N -53.945 9.721 -2.693 4.139 3.576 1.435 H013 IE6 30 IE6 H10 H10 H 0 1 N N N -51.633 7.015 -3.916 6.020 0.316 1.196 H10 IE6 31 IE6 H201 H201 H 0 0 N N N -50.685 17.022 -4.894 -3.676 -0.128 1.891 H201 IE6 32 IE6 H202 H202 H 0 0 N N N -51.908 15.712 -5.019 -3.045 -1.487 0.931 H202 IE6 33 IE6 H211 H211 H 0 0 N N N -52.320 18.423 -4.182 -5.985 -0.974 1.572 H211 IE6 34 IE6 H212 H212 H 0 0 N N N -53.138 18.228 -5.769 -5.354 -2.333 0.612 H212 IE6 35 IE6 H19 H19 H 0 1 N N N -51.970 17.684 -7.077 -4.889 -0.293 -0.723 H19 IE6 36 IE6 H221 H221 H 0 0 N N N -54.518 17.449 -3.946 -5.697 -2.953 2.911 H221 IE6 37 IE6 H222 H222 H 0 0 N N N -54.122 16.200 -4.921 -4.069 -2.980 2.571 H222 IE6 38 # 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 IE6 C12 C13 SING Y N 1 IE6 C12 C11 DOUB Y N 2 IE6 C13 C14 DOUB Y N 3 IE6 C06 C07 SING Y N 4 IE6 C06 C05 DOUB Y N 5 IE6 C03 C04 SING Y N 6 IE6 C03 C02 DOUB Y N 7 IE6 C07 N08 DOUB Y N 8 IE6 C04 C05 SING Y N 9 IE6 C04 C09 DOUB Y N 10 IE6 C05 C11 SING N N 11 IE6 C11 S15 SING Y N 12 IE6 C02 C01 SING N N 13 IE6 C02 N10 SING Y N 14 IE6 C09 N08 SING Y N 15 IE6 C09 N10 SING Y N 16 IE6 C14 S15 SING Y N 17 IE6 C14 S16 SING N N 18 IE6 C20 C21 SING N N 19 IE6 C20 N19 SING N N 20 IE6 C21 N22 SING N N 21 IE6 N19 S16 SING N N 22 IE6 O17 S16 DOUB N N 23 IE6 O18 S16 DOUB N N 24 IE6 C12 H12 SING N N 25 IE6 C13 H13 SING N N 26 IE6 C06 H06 SING N N 27 IE6 C07 H07 SING N N 28 IE6 C03 H03 SING N N 29 IE6 C01 H011 SING N N 30 IE6 C01 H012 SING N N 31 IE6 C01 H013 SING N N 32 IE6 N10 H10 SING N N 33 IE6 C20 H201 SING N N 34 IE6 C20 H202 SING N N 35 IE6 C21 H211 SING N N 36 IE6 C21 H212 SING N N 37 IE6 N19 H19 SING N N 38 IE6 N22 H221 SING N N 39 IE6 N22 H222 SING N N 40 # 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 IE6 SMILES ACDLabs 12.01 "O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN" IE6 InChI InChI 1.03 "InChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18)" IE6 InChIKey InChI 1.03 AETIDEIXYCAWOW-UHFFFAOYSA-N IE6 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1" IE6 SMILES CACTVS 3.385 "Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1" IE6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN" IE6 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN" # 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 IE6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-aminoethyl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide" IE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-azanylethyl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IE6 "Create component" 2013-04-10 EBI IE6 "Initial release" 2013-07-03 RCSB IE6 "Modify descriptor" 2014-09-05 RCSB #