data_2C1 # _chem_comp.id 2C1 _chem_comp.name "N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 Br N5 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2013-11-01 _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 506.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2C1 _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 4MJO _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 2C1 N3 N3 N 0 1 N N N 38.798 12.216 -22.940 0.379 2.944 0.682 N3 2C1 1 2C1 C5 C5 C 0 1 N N N 39.062 10.945 -22.582 -0.433 1.868 0.672 C5 2C1 2 2C1 C6 C6 C 0 1 Y N N 39.671 8.758 -23.391 -2.500 0.849 0.102 C6 2C1 3 2C1 C7 C7 C 0 1 Y N N 40.740 6.979 -24.383 -2.787 -1.418 0.454 C7 2C1 4 2C1 C8 C8 C 0 1 Y N N 35.892 12.849 -20.817 3.461 2.101 -0.935 C8 2C1 5 2C1 C10 C10 C 0 1 Y N N 34.320 13.730 -22.224 3.871 -0.145 -1.126 C10 2C1 6 2C1 N12 N12 N 0 1 N N N 41.403 6.498 -25.509 -2.279 -2.624 0.934 N12 2C1 7 2C1 C13 C13 C 0 1 Y N N 34.549 13.060 -21.097 4.061 1.071 -1.639 C13 2C1 8 2C1 C15 C15 C 0 1 Y N N 39.453 8.030 -22.218 -3.758 0.954 -0.477 C15 2C1 9 2C1 C28 C28 C 0 1 N N N 41.798 9.600 -27.514 0.626 -3.819 2.846 C28 2C1 10 2C1 S1 S1 S 0 1 N N N 38.436 13.419 -21.877 1.930 2.805 1.246 S1 2C1 11 2C1 C2 C2 C 0 1 Y N N 36.704 13.384 -21.730 2.788 1.722 0.153 C2 2C1 12 2C1 S4 S4 S 0 1 Y N N 35.817 14.183 -22.981 2.888 -0.026 0.328 S4 2C1 13 2C1 N9 N9 N 0 1 Y N N 40.313 8.219 -24.399 -2.056 -0.317 0.545 N9 2C1 14 2C1 N11 N11 N 0 1 N N N 39.322 10.088 -23.577 -1.695 1.981 0.212 N11 2C1 15 2C1 C14 C14 C 0 1 N N N 41.745 7.358 -26.502 -1.099 -2.647 1.585 C14 2C1 16 2C1 C16 C16 C 0 1 Y N N 40.548 6.185 -23.259 -4.054 -1.383 -0.114 C16 2C1 17 2C1 O17 O17 O 0 1 N N N 38.679 14.648 -22.498 2.528 4.085 1.094 O17 2C1 18 2C1 O18 O18 O 0 1 N N N 39.023 13.136 -20.634 1.844 2.130 2.494 O18 2C1 19 2C1 C19 C19 C 0 1 Y N N 39.891 6.703 -22.143 -4.550 -0.179 -0.588 C19 2C1 20 2C1 O20 O20 O 0 1 N N N 39.046 10.572 -21.424 -0.027 0.796 1.077 O20 2C1 21 2C1 O21 O21 O 0 1 N N N 42.330 6.941 -27.477 -0.433 -1.634 1.672 O21 2C1 22 2C1 N22 N22 N 0 1 N N N 41.441 8.675 -26.436 -0.657 -3.794 2.139 N22 2C1 23 2C1 C23 C23 C 0 1 N N N 33.001 14.161 -22.769 4.416 -1.426 -1.703 C23 2C1 24 2C1 BR1 BR1 BR 0 0 N N N 39.635 5.609 -20.587 -6.270 -0.083 -1.369 BR1 2C1 25 2C1 C25 C25 C 0 1 N N N 33.415 12.567 -20.235 4.867 1.307 -2.890 C25 2C1 26 2C1 O26 O26 O 0 1 N N N 31.885 16.335 -22.654 6.311 -2.925 -1.648 O26 2C1 27 2C1 C27 C27 C 0 1 N N N 33.083 15.634 -22.374 5.794 -1.710 -1.101 C27 2C1 28 2C1 C29 C29 C 0 1 N N N 31.897 17.657 -22.118 7.602 -3.283 -1.149 C29 2C1 29 2C1 H1 H1 H 0 1 N N N 38.824 12.443 -23.913 0.057 3.798 0.354 H1 2C1 30 2C1 H2 H2 H 0 1 N N N 36.243 12.308 -19.950 3.536 3.135 -1.240 H2 2C1 31 2C1 H3 H3 H 0 1 N N N 41.626 5.526 -25.586 -2.775 -3.447 0.800 H3 2C1 32 2C1 H4 H4 H 0 1 N N N 38.951 8.487 -21.378 -4.116 1.908 -0.837 H4 2C1 33 2C1 H5 H5 H 0 1 N N N 41.459 10.614 -27.255 1.424 -3.533 2.161 H5 2C1 34 2C1 H6 H6 H 0 1 N N N 42.890 9.602 -27.649 0.594 -3.119 3.680 H6 2C1 35 2C1 H7 H7 H 0 1 N N N 41.314 9.279 -28.448 0.813 -4.825 3.222 H7 2C1 36 2C1 H8 H8 H 0 1 N N N 39.261 10.428 -24.515 -2.043 2.850 -0.042 H8 2C1 37 2C1 H9 H9 H 0 1 N N N 40.908 5.167 -23.249 -4.645 -2.284 -0.185 H9 2C1 38 2C1 H10 H10 H 0 1 N N N 40.961 9.025 -25.632 -1.189 -4.602 2.069 H10 2C1 39 2C1 H11 H11 H 0 1 N N N 32.160 13.645 -22.283 3.740 -2.248 -1.467 H11 2C1 40 2C1 H12 H12 H 0 1 N N N 32.935 14.024 -23.858 4.505 -1.328 -2.785 H12 2C1 41 2C1 H13 H13 H 0 1 N N N 33.119 11.558 -20.559 4.212 1.257 -3.759 H13 2C1 42 2C1 H14 H14 H 0 1 N N N 33.740 12.534 -19.185 5.333 2.291 -2.842 H14 2C1 43 2C1 H15 H15 H 0 1 N N N 32.557 13.249 -20.332 5.640 0.543 -2.973 H15 2C1 44 2C1 H16 H16 H 0 1 N N N 33.287 15.700 -21.295 6.470 -0.888 -1.337 H16 2C1 45 2C1 H17 H17 H 0 1 N N N 33.906 16.104 -22.932 5.705 -1.808 -0.019 H17 2C1 46 2C1 H18 H18 H 0 1 N N N 30.949 18.160 -22.360 8.315 -2.494 -1.386 H18 2C1 47 2C1 H19 H19 H 0 1 N N N 32.018 17.609 -21.026 7.550 -3.414 -0.068 H19 2C1 48 2C1 H20 H20 H 0 1 N N N 32.734 18.222 -22.555 7.924 -4.216 -1.613 H20 2C1 49 # 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 2C1 C28 N22 SING N N 1 2C1 O21 C14 DOUB N N 2 2C1 C14 N22 SING N N 3 2C1 C14 N12 SING N N 4 2C1 N12 C7 SING N N 5 2C1 N9 C7 DOUB Y N 6 2C1 N9 C6 SING Y N 7 2C1 C7 C16 SING Y N 8 2C1 N11 C6 SING N N 9 2C1 N11 C5 SING N N 10 2C1 C6 C15 DOUB Y N 11 2C1 C16 C19 DOUB Y N 12 2C1 S4 C10 SING Y N 13 2C1 S4 C2 SING Y N 14 2C1 N3 C5 SING N N 15 2C1 N3 S1 SING N N 16 2C1 C23 C27 SING N N 17 2C1 C23 C10 SING N N 18 2C1 O26 C27 SING N N 19 2C1 O26 C29 SING N N 20 2C1 C5 O20 DOUB N N 21 2C1 O17 S1 DOUB N N 22 2C1 C10 C13 DOUB Y N 23 2C1 C15 C19 SING Y N 24 2C1 C19 BR1 SING N N 25 2C1 S1 C2 SING N N 26 2C1 S1 O18 DOUB N N 27 2C1 C2 C8 DOUB Y N 28 2C1 C13 C8 SING Y N 29 2C1 C13 C25 SING N N 30 2C1 N3 H1 SING N N 31 2C1 C8 H2 SING N N 32 2C1 N12 H3 SING N N 33 2C1 C15 H4 SING N N 34 2C1 C28 H5 SING N N 35 2C1 C28 H6 SING N N 36 2C1 C28 H7 SING N N 37 2C1 N11 H8 SING N N 38 2C1 C16 H9 SING N N 39 2C1 N22 H10 SING N N 40 2C1 C23 H11 SING N N 41 2C1 C23 H12 SING N N 42 2C1 C25 H13 SING N N 43 2C1 C25 H14 SING N N 44 2C1 C25 H15 SING N N 45 2C1 C27 H16 SING N N 46 2C1 C27 H17 SING N N 47 2C1 C29 H18 SING N N 48 2C1 C29 H19 SING N N 49 2C1 C29 H20 SING N N 50 # 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 2C1 SMILES ACDLabs 12.01 "O=S(=O)(c1sc(c(c1)C)CCOC)NC(=O)Nc2nc(NC(=O)NC)cc(Br)c2" 2C1 InChI InChI 1.03 "InChI=1S/C16H20BrN5O5S2/c1-9-6-14(28-11(9)4-5-27-3)29(25,26)22-16(24)21-13-8-10(17)7-12(19-13)20-15(23)18-2/h6-8H,4-5H2,1-3H3,(H4,18,19,20,21,22,23,24)" 2C1 InChIKey InChI 1.03 OKYOPMCSUZGIPB-UHFFFAOYSA-N 2C1 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1" 2C1 SMILES CACTVS 3.385 "CNC(=O)Nc1cc(Br)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1" 2C1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br" 2C1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br" # 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 2C1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" 2C1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-bromanyl-6-[[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonylcarbamoylamino]pyridin-2-yl]-3-methyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2C1 "Create component" 2013-09-19 RCSB 2C1 "Initial release" 2013-11-06 RCSB #