data_95Y # _chem_comp.id 95Y _chem_comp.name "N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 Br N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 519.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95Y _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 5Q07 _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 95Y C5 C1 C 0 1 Y N N 41.200 7.710 -25.112 2.726 1.043 0.613 C5 95Y 1 95Y C7 C2 C 0 1 N N N 39.482 11.361 -22.561 0.215 -2.133 0.636 C7 95Y 2 95Y C8 C3 C 0 1 Y N N 40.416 9.304 -23.666 2.327 -1.179 0.115 C8 95Y 3 95Y C9 C4 C 0 1 Y N N 36.331 13.073 -20.737 -3.693 -2.077 -0.951 C9 95Y 4 95Y C10 C5 C 0 1 Y N N 34.738 13.799 -22.225 -3.988 0.195 -1.001 C10 95Y 5 95Y C2 C6 C 0 1 Y N N 37.120 13.636 -21.712 -2.997 -1.800 0.153 C2 95Y 6 95Y C15 C7 C 0 1 Y N N 40.258 8.390 -22.626 3.578 -1.310 -0.473 C15 95Y 7 95Y C14 C8 C 0 1 Y N N 41.066 6.712 -24.141 3.990 0.982 0.039 C14 95Y 8 95Y C12 C9 C 0 1 Y N N 34.961 13.168 -21.022 -4.237 -0.976 -1.589 C12 95Y 9 95Y C18 C10 C 0 1 Y N N 40.587 7.087 -22.903 4.425 -0.213 -0.514 C18 95Y 10 95Y C21 C11 C 0 1 N N N 33.414 14.065 -22.830 -4.466 1.535 -1.497 C21 95Y 11 95Y C23 C12 C 0 1 N N N 42.812 6.504 -26.475 0.921 2.091 1.709 C23 95Y 12 95Y C24 C13 C 0 1 N N N 41.748 8.490 -27.366 2.328 3.326 0.176 C24 95Y 13 95Y C25 C14 C 0 1 N N N 33.832 12.637 -20.135 -5.051 -1.092 -2.852 C25 95Y 14 95Y C27 C15 C 0 1 N N N 41.884 7.867 -28.735 1.885 4.632 0.840 C27 95Y 15 95Y C28 C16 C 0 1 N N N 42.875 5.962 -27.879 0.492 3.409 2.358 C28 95Y 16 95Y C29 C17 C 0 1 N N N 33.167 15.447 -23.025 -5.830 1.850 -0.879 C29 95Y 17 95Y C30 C18 C 0 1 N N N 32.264 17.130 -21.664 -7.556 3.513 -0.829 C30 95Y 18 95Y N11 N1 N 0 1 N N N 40.169 10.666 -23.521 1.468 -2.276 0.160 N11 95Y 19 95Y N13 N2 N 0 1 N N N 41.687 7.437 -26.350 2.278 2.238 1.164 N13 95Y 20 95Y N3 N3 N 0 1 N N N 39.506 12.730 -22.710 -0.648 -3.166 0.584 N3 95Y 21 95Y N6 N4 N 0 1 Y N N 40.898 8.983 -24.865 1.941 -0.023 0.634 N6 95Y 22 95Y O16 O1 O 0 1 N N N 39.088 14.967 -22.328 -2.062 -2.400 2.456 O16 95Y 23 95Y O17 O2 O 0 1 N N N 39.146 13.510 -20.338 -2.847 -4.227 0.941 O17 95Y 24 95Y O19 O3 O 0 1 N N N 38.862 10.840 -21.640 -0.136 -1.070 1.111 O19 95Y 25 95Y O20 O4 O 0 1 N N N 43.015 6.996 -28.813 0.576 4.460 1.391 O20 95Y 26 95Y O26 O5 O 0 1 N N N 32.098 15.833 -22.150 -6.284 3.121 -1.349 O26 95Y 27 95Y S1 S1 S 0 1 N N N 38.748 13.738 -21.689 -2.187 -2.990 1.169 S1 95Y 28 95Y S4 S2 S 0 1 Y N N 36.208 14.318 -22.975 -3.012 -0.064 0.439 S4 95Y 29 95Y BR22 BR1 BR 0 0 N N N 40.371 5.756 -21.536 6.138 -0.344 -1.304 BR22 95Y 30 95Y H1 H1 H 0 1 N N N 36.725 12.607 -19.846 -3.819 -3.084 -1.321 H1 95Y 31 95Y H2 H2 H 0 1 N N N 39.896 8.691 -21.654 3.887 -2.255 -0.895 H2 95Y 32 95Y H3 H3 H 0 1 N N N 41.328 5.686 -24.353 4.627 1.854 0.023 H3 95Y 33 95Y H4 H4 H 0 1 N N N 32.636 13.659 -22.166 -3.750 2.306 -1.209 H4 95Y 34 95Y H5 H5 H 0 1 N N N 33.365 13.558 -23.805 -4.556 1.510 -2.583 H5 95Y 35 95Y H6 H6 H 0 1 N N N 42.676 5.672 -25.769 0.913 1.298 2.457 H6 95Y 36 95Y H7 H7 H 0 1 N N N 43.750 7.031 -26.245 0.231 1.839 0.904 H7 95Y 37 95Y H8 H8 H 0 1 N N N 42.616 9.137 -27.171 1.660 3.094 -0.654 H8 95Y 38 95Y H9 H9 H 0 1 N N N 40.827 9.090 -27.327 3.347 3.433 -0.196 H9 95Y 39 95Y H10 H10 H 0 1 N N N 33.604 11.597 -20.413 -4.392 -1.020 -3.717 H10 95Y 40 95Y H11 H11 H 0 1 N N N 34.145 12.674 -19.081 -5.566 -2.052 -2.866 H11 95Y 41 95Y H12 H12 H 0 1 N N N 32.935 13.258 -20.273 -5.785 -0.286 -2.887 H12 95Y 42 95Y H13 H13 H 0 1 N N N 41.999 8.668 -29.480 2.583 4.891 1.636 H13 95Y 43 95Y H14 H14 H 0 1 N N N 40.974 7.289 -28.955 1.866 5.430 0.098 H14 95Y 44 95Y H15 H15 H 0 1 N N N 41.949 5.408 -28.092 -0.535 3.323 2.713 H15 95Y 45 95Y H16 H16 H 0 1 N N N 43.736 5.283 -27.963 1.150 3.633 3.198 H16 95Y 46 95Y H17 H17 H 0 1 N N N 34.072 16.025 -22.787 -6.545 1.080 -1.166 H17 95Y 47 95Y H18 H18 H 0 1 N N N 32.879 15.631 -24.071 -5.740 1.875 0.207 H18 95Y 48 95Y H19 H19 H 0 1 N N N 31.425 17.383 -21.000 -8.307 2.777 -1.115 H19 95Y 49 95Y H20 H20 H 0 1 N N N 33.208 17.193 -21.102 -7.501 3.572 0.258 H20 95Y 50 95Y H21 H21 H 0 1 N N N 32.291 17.837 -22.507 -7.829 4.488 -1.233 H21 95Y 51 95Y H22 H22 H 0 1 N N N 40.561 11.236 -24.243 1.772 -3.143 -0.152 H22 95Y 52 95Y H23 H23 H 0 1 N N N 40.012 13.119 -23.480 -0.367 -4.014 0.205 H23 95Y 53 # 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 95Y O20 C27 SING N N 1 95Y O20 C28 SING N N 2 95Y C27 C24 SING N N 3 95Y C28 C23 SING N N 4 95Y C24 N13 SING N N 5 95Y C23 N13 SING N N 6 95Y N13 C5 SING N N 7 95Y C5 N6 DOUB Y N 8 95Y C5 C14 SING Y N 9 95Y N6 C8 SING Y N 10 95Y C14 C18 DOUB Y N 11 95Y C8 N11 SING N N 12 95Y C8 C15 DOUB Y N 13 95Y N11 C7 SING N N 14 95Y C29 C21 SING N N 15 95Y C29 O26 SING N N 16 95Y S4 C10 SING Y N 17 95Y S4 C2 SING Y N 18 95Y C18 C15 SING Y N 19 95Y C18 BR22 SING N N 20 95Y C21 C10 SING N N 21 95Y N3 C7 SING N N 22 95Y N3 S1 SING N N 23 95Y C7 O19 DOUB N N 24 95Y O16 S1 DOUB N N 25 95Y C10 C12 DOUB Y N 26 95Y O26 C30 SING N N 27 95Y C2 S1 SING N N 28 95Y C2 C9 DOUB Y N 29 95Y S1 O17 DOUB N N 30 95Y C12 C9 SING Y N 31 95Y C12 C25 SING N N 32 95Y C9 H1 SING N N 33 95Y C15 H2 SING N N 34 95Y C14 H3 SING N N 35 95Y C21 H4 SING N N 36 95Y C21 H5 SING N N 37 95Y C23 H6 SING N N 38 95Y C23 H7 SING N N 39 95Y C24 H8 SING N N 40 95Y C24 H9 SING N N 41 95Y C25 H10 SING N N 42 95Y C25 H11 SING N N 43 95Y C25 H12 SING N N 44 95Y C27 H13 SING N N 45 95Y C27 H14 SING N N 46 95Y C28 H15 SING N N 47 95Y C28 H16 SING N N 48 95Y C29 H17 SING N N 49 95Y C29 H18 SING N N 50 95Y C30 H19 SING N N 51 95Y C30 H20 SING N N 52 95Y C30 H21 SING N N 53 95Y N11 H22 SING N N 54 95Y N3 H23 SING N N 55 # 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 95Y SMILES ACDLabs 12.01 "c2(nc(NC(=O)NS(c1cc(c(CCOC)s1)C)(=O)=O)cc(c2)Br)N3CCOCC3" 95Y InChI InChI 1.03 "InChI=1S/C18H23BrN4O5S2/c1-12-9-17(29-14(12)3-6-27-2)30(25,26)22-18(24)21-15-10-13(19)11-16(20-15)23-4-7-28-8-5-23/h9-11H,3-8H2,1-2H3,(H2,20,21,22,24)" 95Y InChIKey InChI 1.03 NBRRDKKQCMJFFK-UHFFFAOYSA-N 95Y SMILES_CANONICAL CACTVS 3.385 "COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3" 95Y SMILES CACTVS 3.385 "COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3" 95Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOCC3)Br" 95Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOCC3)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 95Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" 95Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-bromanyl-6-morpholin-4-yl-pyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-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 95Y "Create component" 2017-04-03 RCSB 95Y "Initial release" 2019-01-09 RCSB #