data_W94 # _chem_comp.id W94 _chem_comp.name "[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 F3 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-08 _chem_comp.pdbx_modified_date 2012-10-19 _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 479.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W94 _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 3VJL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 W94 C1 C1 C 0 1 Y N N 48.116 62.473 34.732 3.040 -0.171 -0.281 C1 W94 1 W94 C2 C2 C 0 1 Y N N 48.280 61.191 35.267 3.521 -1.432 -0.384 C2 W94 2 W94 C3 C3 C 0 1 Y N N 46.990 60.667 35.218 4.791 -1.458 0.202 C3 W94 3 W94 N4 N4 N 0 1 Y N N 46.043 61.473 34.723 5.064 -0.255 0.642 N4 W94 4 W94 N5 N5 N 0 1 Y N N 46.810 62.592 34.419 3.975 0.575 0.349 N5 W94 5 W94 C6 C6 C 0 1 Y N N 46.187 63.649 33.907 3.872 1.939 0.655 C6 W94 6 W94 C7 C7 C 0 1 Y N N 44.972 64.070 34.475 2.687 2.450 1.168 C7 W94 7 W94 C8 C8 C 0 1 Y N N 44.249 65.166 34.006 2.589 3.795 1.469 C8 W94 8 W94 C9 C9 C 0 1 Y N N 44.746 65.874 32.918 3.670 4.632 1.259 C9 W94 9 W94 C10 C10 C 0 1 Y N N 45.950 65.479 32.329 4.851 4.126 0.748 C10 W94 10 W94 C11 C11 C 0 1 Y N N 46.653 64.379 32.813 4.957 2.782 0.452 C11 W94 11 W94 C12 C12 C 0 1 N N N 46.605 59.291 35.673 5.690 -2.662 0.309 C12 W94 12 W94 F13 F13 F 0 1 N N N 45.375 59.362 36.189 6.511 -2.734 -0.821 F13 W94 13 W94 F14 F14 F 0 1 N N N 47.476 58.857 36.582 6.484 -2.551 1.456 F14 W94 14 W94 F15 F15 F 0 1 N N N 46.605 58.497 34.605 4.910 -3.821 0.393 F15 W94 15 W94 C16 C16 C 0 1 N N N 49.333 63.347 34.641 1.705 0.315 -0.784 C16 W94 16 W94 C17 C17 C 0 1 N N N 50.212 63.173 35.877 1.385 -0.362 -2.120 C17 W94 17 W94 C18 C18 C 0 1 N N N 51.429 64.102 35.846 0.002 0.089 -2.595 C18 W94 18 W94 N19 N19 N 0 1 N N N 52.160 63.860 34.601 -1.005 -0.272 -1.589 N19 W94 19 W94 C20 C20 C 0 1 N N N 51.401 64.033 33.344 -0.745 0.403 -0.311 C20 W94 20 W94 C21 C21 C 0 1 N N N 50.176 63.106 33.384 0.616 -0.038 0.233 C21 W94 21 W94 C22 C22 C 0 1 N N S 53.430 64.612 34.617 -2.361 0.020 -2.072 C22 W94 22 W94 C23 C23 C 0 1 N N N 54.341 64.211 35.788 -3.430 -0.475 -1.063 C23 W94 23 W94 C24 C24 C 0 1 N N S 55.729 64.679 35.346 -4.629 0.456 -1.340 C24 W94 24 W94 N25 N25 N 0 1 N N N 55.655 64.594 33.898 -4.097 1.674 -1.980 N25 W94 25 W94 C26 C26 C 0 1 N N N 54.316 64.313 33.409 -2.628 1.546 -2.086 C26 W94 26 W94 C27 C27 C 0 1 N N N 56.860 63.862 35.938 -5.311 0.813 -0.045 C27 W94 27 W94 N28 N28 N 0 1 N N N 57.412 64.294 37.069 -6.168 -0.056 0.527 N28 W94 28 W94 C29 C29 C 0 1 N N N 56.932 65.508 37.727 -6.856 0.234 1.776 C29 W94 29 W94 C30 C30 C 0 1 N N N 57.508 65.650 39.111 -7.767 -0.920 2.251 C30 W94 30 W94 S31 S31 S 0 1 N N N 58.570 64.274 39.411 -7.004 -2.360 1.392 S31 W94 31 W94 C32 C32 C 0 1 N N N 58.518 63.597 37.743 -6.483 -1.368 -0.072 C32 W94 32 W94 O33 O33 O 0 1 N N N 57.263 62.857 35.370 -5.089 1.882 0.482 O33 W94 33 W94 H2 H2 H 0 1 N N N 49.184 60.723 35.629 3.014 -2.270 -0.838 H2 W94 34 W94 H7 H7 H 0 1 N N N 44.579 63.517 35.316 1.843 1.797 1.331 H7 W94 35 W94 H8 H8 H 0 1 N N N 43.323 65.459 34.478 1.668 4.193 1.867 H8 W94 36 W94 H9 H9 H 0 1 N N N 44.205 66.724 32.530 3.591 5.683 1.495 H9 W94 37 W94 H10 H10 H 0 1 N N N 46.340 66.034 31.488 5.693 4.783 0.585 H10 W94 38 W94 H11 H11 H 0 1 N N N 47.575 64.086 32.333 5.882 2.386 0.057 H11 W94 39 W94 H16 H16 H 0 1 N N N 48.953 64.377 34.581 1.740 1.395 -0.922 H16 W94 40 W94 H17 H17 H 0 1 N N N 49.614 63.405 36.770 2.134 -0.080 -2.859 H17 W94 41 W94 H17A H17A H 0 0 N N N 50.564 62.132 35.915 1.390 -1.444 -1.990 H17A W94 42 W94 H18 H18 H 0 1 N N N 51.100 65.151 35.888 0.001 1.169 -2.738 H18 W94 43 W94 H18A H18A H 0 0 N N N 52.080 63.894 36.708 -0.236 -0.402 -3.539 H18A W94 44 W94 H20 H20 H 0 1 N N N 51.074 65.079 33.247 -0.742 1.482 -0.465 H20 W94 45 W94 H20A H20A H 0 0 N N N 52.037 63.773 32.485 -1.524 0.140 0.404 H20A W94 46 W94 H21 H21 H 0 1 N N N 50.521 62.061 33.383 0.609 -1.115 0.399 H21 W94 47 W94 H21A H21A H 0 0 N N N 49.555 63.300 32.497 0.816 0.475 1.173 H21A W94 48 W94 H22 H22 H 0 1 N N N 53.092 65.658 34.660 -2.524 -0.414 -3.058 H22 W94 49 W94 H23 H23 H 0 1 N N N 54.031 64.700 36.724 -3.695 -1.514 -1.261 H23 W94 50 W94 H23A H23A H 0 0 N N N 54.319 63.125 35.960 -3.078 -0.355 -0.038 H23A W94 51 W94 H24 H24 H 0 1 N N N 55.967 65.692 35.702 -5.334 -0.037 -2.010 H24 W94 52 W94 HN25 HN25 H 0 0 N N N 55.950 65.470 33.517 -4.514 1.817 -2.887 HN25 W94 53 W94 H26 H26 H 0 1 N N N 54.216 63.267 33.083 -2.143 2.024 -1.235 H26 W94 54 W94 H26A H26A H 0 0 N N N 54.057 64.950 32.550 -2.276 1.984 -3.020 H26A W94 55 W94 H29 H29 H 0 1 N N N 57.233 66.379 37.127 -6.112 0.434 2.547 H29 W94 56 W94 H29A H29A H 0 0 N N N 55.836 65.461 37.802 -7.465 1.128 1.641 H29A W94 57 W94 H30 H30 H 0 1 N N N 58.080 66.587 39.184 -7.717 -1.039 3.333 H30 W94 58 W94 H30A H30A H 0 0 N N N 56.697 65.666 39.854 -8.795 -0.768 1.922 H30A W94 59 W94 H32 H32 H 0 1 N N N 58.339 62.512 37.767 -7.296 -1.280 -0.792 H32 W94 60 W94 H32A H32A H 0 0 N N N 59.469 63.775 37.219 -5.598 -1.802 -0.538 H32A W94 61 # 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 W94 C1 C2 DOUB Y N 1 W94 C1 N5 SING Y N 2 W94 C1 C16 SING N N 3 W94 C2 C3 SING Y N 4 W94 C3 N4 DOUB Y N 5 W94 C3 C12 SING N N 6 W94 N4 N5 SING Y N 7 W94 N5 C6 SING N N 8 W94 C6 C7 DOUB Y N 9 W94 C6 C11 SING Y N 10 W94 C7 C8 SING Y N 11 W94 C8 C9 DOUB Y N 12 W94 C9 C10 SING Y N 13 W94 C10 C11 DOUB Y N 14 W94 C12 F13 SING N N 15 W94 C12 F14 SING N N 16 W94 C12 F15 SING N N 17 W94 C16 C17 SING N N 18 W94 C16 C21 SING N N 19 W94 C17 C18 SING N N 20 W94 C18 N19 SING N N 21 W94 N19 C20 SING N N 22 W94 N19 C22 SING N N 23 W94 C20 C21 SING N N 24 W94 C22 C23 SING N N 25 W94 C22 C26 SING N N 26 W94 C23 C24 SING N N 27 W94 C24 N25 SING N N 28 W94 C24 C27 SING N N 29 W94 N25 C26 SING N N 30 W94 C27 N28 SING N N 31 W94 C27 O33 DOUB N N 32 W94 N28 C29 SING N N 33 W94 N28 C32 SING N N 34 W94 C29 C30 SING N N 35 W94 C30 S31 SING N N 36 W94 S31 C32 SING N N 37 W94 C2 H2 SING N N 38 W94 C7 H7 SING N N 39 W94 C8 H8 SING N N 40 W94 C9 H9 SING N N 41 W94 C10 H10 SING N N 42 W94 C11 H11 SING N N 43 W94 C16 H16 SING N N 44 W94 C17 H17 SING N N 45 W94 C17 H17A SING N N 46 W94 C18 H18 SING N N 47 W94 C18 H18A SING N N 48 W94 C20 H20 SING N N 49 W94 C20 H20A SING N N 50 W94 C21 H21 SING N N 51 W94 C21 H21A SING N N 52 W94 C22 H22 SING N N 53 W94 C23 H23 SING N N 54 W94 C23 H23A SING N N 55 W94 C24 H24 SING N N 56 W94 N25 HN25 SING N N 57 W94 C26 H26 SING N N 58 W94 C26 H26A SING N N 59 W94 C29 H29 SING N N 60 W94 C29 H29A SING N N 61 W94 C30 H30 SING N N 62 W94 C30 H30A SING N N 63 W94 C32 H32 SING N N 64 W94 C32 H32A SING N N 65 # 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 W94 SMILES ACDLabs 12.01 "O=C(N1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F)(F)F)CC4)C5" W94 InChI InChI 1.03 "InChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1" W94 InChIKey InChI 1.03 CYNIHEXFNGMKLP-OALUTQOASA-N W94 SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cc([C@H]2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5" W94 SMILES CACTVS 3.370 "FC(F)(F)c1cc([CH]2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5" W94 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5" W94 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5" # 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 W94 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone" W94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2S,4S)-4-[4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W94 "Create component" 2011-11-08 PDBJ W94 "Initial release" 2012-10-19 RCSB #