data_1YM # _chem_comp.id 1YM _chem_comp.name ;6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 F3 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-05 _chem_comp.pdbx_modified_date 2013-11-08 _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 437.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YM _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 4LP0 _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 1YM C1 C1 C 0 1 N N N 19.370 33.803 1.598 8.771 -0.415 -0.344 C1 1YM 1 1YM C2 C2 C 0 1 N N N 19.051 32.347 1.960 7.524 0.414 -0.028 C2 1YM 2 1YM O5 O5 O 0 1 N N N 17.963 30.525 3.746 4.998 1.264 0.382 O5 1YM 3 1YM N6 N6 N 0 1 N N N 16.022 31.679 3.959 4.011 -0.669 -0.089 N6 1YM 4 1YM C7 C7 C 0 1 Y N N 15.340 30.907 4.879 2.744 -0.105 0.048 C7 1YM 5 1YM C8 C8 C 0 1 Y N N 15.768 29.645 5.299 1.620 -0.892 -0.160 C8 1YM 6 1YM C9 C9 C 0 1 Y N N 14.959 28.983 6.247 0.355 -0.318 -0.020 C9 1YM 7 1YM C10 C10 C 0 1 Y N N 13.782 29.609 6.753 0.279 1.047 0.330 C10 1YM 8 1YM C11 C11 C 0 1 Y N N 13.449 30.870 6.268 1.459 1.759 0.519 C11 1YM 9 1YM C13 C13 C 0 1 Y N N 12.840 28.994 7.716 -1.036 1.711 0.492 C13 1YM 10 1YM C14 C14 C 0 1 Y N N 12.413 27.672 7.508 -1.266 2.970 -0.065 C14 1YM 11 1YM C15 C15 C 0 1 Y N N 11.485 27.133 8.419 -2.525 3.553 0.118 C15 1YM 12 1YM C16 C16 C 0 1 Y N N 11.017 27.942 9.463 -3.493 2.857 0.845 C16 1YM 13 1YM C19 C19 C 0 1 N N N 10.989 25.734 8.310 -2.825 4.884 -0.448 C19 1YM 14 1YM C22 C22 C 0 1 Y N N 15.410 27.678 6.714 -0.869 -1.117 -0.232 C22 1YM 15 1YM N23 N23 N 0 1 Y N N 15.215 27.090 7.888 -0.998 -2.386 0.030 N23 1YM 16 1YM C24 C24 C 0 1 Y N N 15.749 25.918 8.115 -2.164 -2.932 -0.223 C24 1YM 17 1YM C27 C27 C 0 1 N N N 15.477 25.223 9.423 -2.437 -4.391 0.037 C27 1YM 18 1YM N3 N3 N 0 1 N N N 17.718 32.405 2.570 6.331 -0.422 -0.179 N3 1YM 19 1YM C4 C4 C 0 1 N N N 17.264 31.479 3.450 5.109 0.100 0.050 C4 1YM 20 1YM N12 N12 N 0 1 Y N N 14.238 31.454 5.384 2.631 1.173 0.380 N12 1YM 21 1YM N17 N17 N 0 1 Y N N 11.414 29.193 9.610 -3.233 1.670 1.354 N17 1YM 22 1YM C18 C18 C 0 1 Y N N 12.287 29.731 8.777 -2.063 1.085 1.199 C18 1YM 23 1YM O20 O20 O 0 1 N N N 11.192 25.024 7.336 -1.975 5.481 -1.079 O20 1YM 24 1YM O21 O21 O 0 1 N N N 10.272 25.218 9.322 -4.040 5.435 -0.266 O21 1YM 25 1YM C25 C25 C 0 1 Y N N 16.537 25.322 7.171 -3.095 -2.113 -0.726 C25 1YM 26 1YM S26 S26 S 0 1 Y N N 16.495 26.553 5.860 -2.392 -0.504 -0.872 S26 1YM 27 1YM F28 F28 F 0 1 N N N 15.606 26.065 10.536 -3.559 -4.515 0.865 F28 1YM 28 1YM F29 F29 F 0 1 N N N 14.168 24.757 9.401 -2.679 -5.044 -1.176 F29 1YM 29 1YM F30 F30 F 0 1 N N N 16.332 24.121 9.492 -1.329 -4.969 0.665 F30 1YM 30 1YM H1 H1 H 0 1 N N N 20.364 33.856 1.129 8.712 -0.783 -1.369 H1 1YM 31 1YM H2 H2 H 0 1 N N N 18.613 34.180 0.895 9.659 0.206 -0.232 H2 1YM 32 1YM H3 H3 H 0 1 N N N 19.362 34.418 2.510 8.829 -1.260 0.342 H3 1YM 33 1YM H4 H4 H 0 1 N N N 19.039 31.716 1.059 7.583 0.781 0.997 H4 1YM 34 1YM H5 H5 H 0 1 N N N 19.789 31.953 2.674 7.466 1.258 -0.714 H5 1YM 35 1YM H6 H6 H 0 1 N N N 15.539 32.489 3.625 4.103 -1.615 -0.285 H6 1YM 36 1YM H7 H7 H 0 1 N N N 16.674 29.198 4.917 1.722 -1.934 -0.427 H7 1YM 37 1YM H8 H8 H 0 1 N N N 12.554 31.367 6.611 1.414 2.804 0.786 H8 1YM 38 1YM H9 H9 H 0 1 N N N 12.784 27.089 6.678 -0.494 3.481 -0.621 H9 1YM 39 1YM H10 H10 H 0 1 N N N 10.311 27.530 10.169 -4.468 3.298 0.992 H10 1YM 40 1YM H11 H11 H 0 1 N N N 17.115 33.164 2.325 6.419 -1.351 -0.444 H11 1YM 41 1YM H12 H12 H 0 1 N N N 12.582 30.761 8.915 -1.895 0.108 1.629 H12 1YM 42 1YM H13 H13 H 0 1 N N N 10.019 24.327 9.110 -4.189 6.307 -0.656 H13 1YM 43 1YM H14 H14 H 0 1 N N N 17.047 24.370 7.203 -4.105 -2.390 -0.992 H14 1YM 44 # 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 1YM C1 C2 SING N N 1 1YM C2 N3 SING N N 2 1YM N3 C4 SING N N 3 1YM C4 O5 DOUB N N 4 1YM C4 N6 SING N N 5 1YM N6 C7 SING N N 6 1YM C7 C8 DOUB Y N 7 1YM C7 N12 SING Y N 8 1YM C8 C9 SING Y N 9 1YM N12 C11 DOUB Y N 10 1YM S26 C22 SING Y N 11 1YM S26 C25 SING Y N 12 1YM C9 C22 SING N N 13 1YM C9 C10 DOUB Y N 14 1YM C11 C10 SING Y N 15 1YM C22 N23 DOUB Y N 16 1YM C10 C13 SING N N 17 1YM C25 C24 DOUB Y N 18 1YM O20 C19 DOUB N N 19 1YM C14 C13 DOUB Y N 20 1YM C14 C15 SING Y N 21 1YM C13 C18 SING Y N 22 1YM N23 C24 SING Y N 23 1YM C24 C27 SING N N 24 1YM C19 C15 SING N N 25 1YM C19 O21 SING N N 26 1YM C15 C16 DOUB Y N 27 1YM C18 N17 DOUB Y N 28 1YM F29 C27 SING N N 29 1YM C27 F30 SING N N 30 1YM C27 F28 SING N N 31 1YM C16 N17 SING Y N 32 1YM C1 H1 SING N N 33 1YM C1 H2 SING N N 34 1YM C1 H3 SING N N 35 1YM C2 H4 SING N N 36 1YM C2 H5 SING N N 37 1YM N6 H6 SING N N 38 1YM C8 H7 SING N N 39 1YM C11 H8 SING N N 40 1YM C14 H9 SING N N 41 1YM C16 H10 SING N N 42 1YM N3 H11 SING N N 43 1YM C18 H12 SING N N 44 1YM O21 H13 SING N N 45 1YM C25 H14 SING N N 46 # 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 1YM SMILES ACDLabs 12.01 "O=C(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C(F)(F)F)cnc3" 1YM InChI InChI 1.03 "InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29)" 1YM InChIKey InChI 1.03 GLNFAHNABSNEAM-UHFFFAOYSA-N 1YM SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O" 1YM SMILES CACTVS 3.385 "CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O" 1YM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F" 1YM SMILES "OpenEye OEToolkits" 1.7.6 "CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F" # 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 1YM "SYSTEMATIC NAME" ACDLabs 12.01 ;6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid ; 1YM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1YM "Create component" 2013-08-05 RCSB 1YM "Initial release" 2013-11-13 RCSB #