data_VMY # _chem_comp.id VMY _chem_comp.name "(1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F2 N6 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-31 _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 434.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VMY _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 4BQP _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 VMY F1 F1 F 0 1 N N N 71.386 -6.012 41.544 -6.002 -1.874 -0.532 F1 VMY 1 VMY C13 C13 C 0 1 Y N N 70.972 -6.960 42.407 -6.133 -0.544 -0.727 C13 VMY 2 VMY C14 C14 C 0 1 Y N N 70.996 -8.273 41.995 -6.720 -0.069 -1.888 C14 VMY 3 VMY C15 C15 C 0 1 Y N N 70.575 -9.251 42.884 -6.854 1.292 -2.088 C15 VMY 4 VMY C16 C16 C 0 1 Y N N 70.119 -8.897 44.145 -6.402 2.180 -1.130 C16 VMY 5 VMY C17 C17 C 0 1 Y N N 70.131 -7.565 44.497 -5.815 1.707 0.032 C17 VMY 6 VMY F F F 0 1 N N N 69.714 -7.222 45.736 -5.374 2.576 0.968 F VMY 7 VMY C12 C12 C 0 1 Y N N 70.553 -6.546 43.661 -5.687 0.344 0.236 C12 VMY 8 VMY C11 C11 C 0 1 N N N 70.595 -5.097 44.101 -5.054 -0.172 1.503 C11 VMY 9 VMY N4 N4 N 0 1 Y N N 69.274 -4.479 44.148 -3.608 -0.306 1.307 N4 VMY 10 VMY C10 C10 C 0 1 Y N N 68.585 -4.072 45.225 -2.649 0.255 2.073 C10 VMY 11 VMY C9 C9 C 0 1 Y N N 67.381 -3.607 44.782 -1.449 -0.106 1.565 C9 VMY 12 VMY N5 N5 N 0 1 Y N N 68.580 -4.294 42.999 -2.980 -1.043 0.295 N5 VMY 13 VMY C8 C8 C 0 1 Y N N 67.382 -3.715 43.367 -1.682 -0.920 0.445 C8 VMY 14 VMY N3 N3 N 0 1 N N N 66.405 -3.415 42.415 -0.701 -1.503 -0.367 N3 VMY 15 VMY C7 C7 C 0 1 Y N N 66.467 -3.577 41.044 0.643 -1.294 -0.090 C7 VMY 16 VMY N2 N2 N 0 1 Y N N 65.465 -3.226 40.285 1.124 -0.583 0.889 N2 VMY 17 VMY N1 N1 N 0 1 Y N N 65.720 -3.473 38.936 2.379 -0.502 0.991 N1 VMY 18 VMY S1 S1 S 0 1 Y N N 67.821 -4.251 40.197 2.007 -1.952 -0.996 S1 VMY 19 VMY C6 C6 C 0 1 Y N N 66.868 -4.039 38.728 3.100 -1.130 0.119 C6 VMY 20 VMY C4 C4 C 0 1 N N S 67.426 -4.397 37.355 4.606 -1.158 0.069 C4 VMY 21 VMY C5 C5 C 0 1 N N N 66.541 -3.930 36.198 5.148 -1.758 1.368 C5 VMY 22 VMY O O O 0 1 N N N 68.658 -3.683 37.287 5.030 -1.957 -1.037 O VMY 23 VMY C3 C3 C 0 1 Y N N 67.725 -5.905 37.341 5.129 0.245 -0.094 C3 VMY 24 VMY S S S 0 1 Y N N 69.253 -6.567 37.786 4.165 1.657 -0.081 S VMY 25 VMY C2 C2 C 0 1 Y N N 68.638 -8.152 37.542 5.601 2.650 -0.322 C2 VMY 26 VMY N N N 0 1 Y N N 66.806 -6.845 37.064 6.371 0.556 -0.257 N VMY 27 VMY C1 C1 C 0 1 Y N N 67.342 -8.119 37.167 6.658 1.835 -0.389 C1 VMY 28 VMY C C C 0 1 N N N 66.493 -9.305 36.831 8.064 2.339 -0.592 C VMY 29 VMY H14 H14 H 0 1 N N N 71.334 -8.535 41.004 -7.073 -0.762 -2.637 H14 VMY 30 VMY H15 H15 H 0 1 N N N 70.602 -10.291 42.593 -7.311 1.662 -2.994 H15 VMY 31 VMY H16 H16 H 0 1 N N N 69.763 -9.648 44.835 -6.507 3.244 -1.288 H16 VMY 32 VMY H111 H111 H 0 0 N N N 71.041 -5.048 45.105 -5.247 0.527 2.316 H111 VMY 33 VMY H112 H112 H 0 0 N N N 71.221 -4.533 43.394 -5.478 -1.145 1.751 H112 VMY 34 VMY H10 H10 H 0 1 N N N 68.921 -4.106 46.251 -2.811 0.881 2.938 H10 VMY 35 VMY H9 H9 H 0 1 N N N 66.577 -3.227 45.395 -0.482 0.180 1.953 H9 VMY 36 VMY H3 H3 H 0 1 N N N 65.552 -3.034 42.771 -0.961 -2.052 -1.123 H3 VMY 37 VMY H51C H51C H 0 0 N N N 67.002 -4.220 35.243 4.769 -2.773 1.486 H51C VMY 38 VMY H52C H52C H 0 0 N N N 65.549 -4.398 36.283 6.237 -1.778 1.332 H52C VMY 39 VMY H53C H53C H 0 0 N N N 66.435 -2.836 36.236 4.824 -1.149 2.212 H53C VMY 40 VMY H H H 0 1 N N N 69.077 -3.853 36.451 4.722 -1.635 -1.896 H VMY 41 VMY H2 H2 H 0 1 N N N 69.213 -9.057 37.672 5.622 3.727 -0.403 H2 VMY 42 VMY HC1 HC1 H 0 1 N N N 65.491 -8.966 36.528 8.523 2.533 0.377 HC1 VMY 43 VMY HC2 HC2 H 0 1 N N N 66.956 -9.865 36.005 8.645 1.587 -1.125 HC2 VMY 44 VMY HC3 HC3 H 0 1 N N N 66.408 -9.957 37.713 8.039 3.260 -1.174 HC3 VMY 45 # 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 VMY F1 C13 SING N N 1 VMY C13 C14 SING Y N 2 VMY C13 C12 DOUB Y N 3 VMY C14 C15 DOUB Y N 4 VMY C15 C16 SING Y N 5 VMY C16 C17 DOUB Y N 6 VMY C17 F SING N N 7 VMY C17 C12 SING Y N 8 VMY C12 C11 SING N N 9 VMY C11 N4 SING N N 10 VMY N4 C10 SING Y N 11 VMY N4 N5 SING Y N 12 VMY C10 C9 DOUB Y N 13 VMY C9 C8 SING Y N 14 VMY N5 C8 DOUB Y N 15 VMY C8 N3 SING N N 16 VMY N3 C7 SING N N 17 VMY C7 N2 DOUB Y N 18 VMY C7 S1 SING Y N 19 VMY N2 N1 SING Y N 20 VMY N1 C6 DOUB Y N 21 VMY S1 C6 SING Y N 22 VMY C6 C4 SING N N 23 VMY C4 C5 SING N N 24 VMY C4 O SING N N 25 VMY C4 C3 SING N N 26 VMY C3 S SING Y N 27 VMY C3 N DOUB Y N 28 VMY S C2 SING Y N 29 VMY C2 C1 DOUB Y N 30 VMY N C1 SING Y N 31 VMY C1 C SING N N 32 VMY C14 H14 SING N N 33 VMY C15 H15 SING N N 34 VMY C16 H16 SING N N 35 VMY C11 H111 SING N N 36 VMY C11 H112 SING N N 37 VMY C10 H10 SING N N 38 VMY C9 H9 SING N N 39 VMY N3 H3 SING N N 40 VMY C5 H51C SING N N 41 VMY C5 H52C SING N N 42 VMY C5 H53C SING N N 43 VMY O H SING N N 44 VMY C2 H2 SING N N 45 VMY C HC1 SING N N 46 VMY C HC2 SING N N 47 VMY C HC3 SING N N 48 # 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 VMY SMILES ACDLabs 12.01 "Fc1cccc(F)c1Cn4nc(Nc2nnc(s2)C(O)(c3nc(cs3)C)C)cc4" VMY InChI InChI 1.03 "InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1" VMY InChIKey InChI 1.03 UXRSVTXAGGLLHU-SFHVURJKSA-N VMY SMILES_CANONICAL CACTVS 3.385 "Cc1csc(n1)[C@](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2" VMY SMILES CACTVS 3.385 "Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2" VMY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1csc(n1)[C@@](C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O" VMY SMILES "OpenEye OEToolkits" 1.9.2 "Cc1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O" # 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 VMY "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-(5-{[1-(2,6-difluorobenzyl)-1H-pyrazol-3-yl]amino}-1,3,4-thiadiazol-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol" VMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-1-[5-[[1-[[2,6-bis(fluoranyl)phenyl]methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VMY "Create component" 2013-05-31 EBI VMY "Initial release" 2013-12-11 RCSB VMY "Modify descriptor" 2014-09-05 RCSB #