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 
# 
