data_786 # _chem_comp.id 786 _chem_comp.name "(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N6 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 562.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 786 _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 3O64 _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 786 C1 C1 C 0 1 N N N 49.130 34.721 36.795 0.942 -0.611 1.883 C1 786 1 786 N2 N2 N 0 1 N N N 50.479 35.168 37.209 1.703 -0.726 0.626 N2 786 2 786 C3 C3 C 0 1 N N R 51.281 35.396 35.975 2.997 -1.360 0.915 C3 786 3 786 C4 C4 C 0 1 N N N 50.374 35.345 34.775 3.026 -1.677 2.425 C4 786 4 786 C5 C5 C 0 1 N N N 49.053 34.702 35.234 1.520 -1.718 2.799 C5 786 5 786 C6 C6 C 0 1 N N N 50.945 35.325 38.389 1.282 -0.317 -0.587 C6 786 6 786 O7 O7 O 0 1 N N N 52.125 35.714 38.595 1.995 -0.462 -1.558 O7 786 7 786 C8 C8 C 0 1 N N R 50.050 35.012 39.609 -0.075 0.321 -0.739 C8 786 8 786 C9 C9 C 0 1 N N R 50.190 33.452 39.762 -0.102 1.648 0.021 C9 786 9 786 C10 C10 C 0 1 N N N 49.162 33.006 40.792 -1.415 2.344 -0.230 C10 786 10 786 O11 O11 O 0 1 N N N 50.713 35.613 40.693 -0.338 0.559 -2.123 O11 786 11 786 O12 O12 O 0 1 N N N 47.942 32.901 40.472 -1.438 3.400 -0.826 O12 786 12 786 N13 N13 N 0 1 N N N 49.612 32.770 42.045 -2.565 1.793 0.208 N13 786 13 786 O14 O14 O 0 1 N N N 51.584 33.244 40.235 0.970 2.477 -0.430 O14 786 14 786 C15 C15 C 0 1 N N R 48.739 32.341 43.171 -3.841 2.470 -0.037 C15 786 15 786 C16 C16 C 0 1 Y N N 49.551 31.530 44.185 -4.956 1.455 -0.034 C16 786 16 786 C17 C17 C 0 1 Y N N 48.927 31.140 45.429 -5.983 1.557 -0.953 C17 786 17 786 C18 C18 C 0 1 Y N N 49.683 30.407 46.380 -7.006 0.629 -0.953 C18 786 18 786 C19 C19 C 0 1 Y N N 51.015 30.031 46.125 -7.002 -0.407 -0.029 C19 786 19 786 C20 C20 C 0 1 Y N N 51.634 30.389 44.909 -5.969 -0.506 0.893 C20 786 20 786 C21 C21 C 0 1 Y N N 50.900 31.152 43.949 -4.946 0.422 0.885 C21 786 21 786 N22 N22 N 0 1 Y N N 51.754 29.261 47.075 -8.039 -1.350 -0.025 N22 786 22 786 C23 C23 C 0 1 Y N N 52.262 34.199 35.825 4.120 -0.417 0.564 C23 786 23 786 N24 N24 N 0 1 Y N N 51.156 28.212 47.841 -9.135 -1.373 -0.898 N24 786 24 786 C25 C25 C 0 1 Y N N 52.109 27.720 48.601 -9.885 -2.399 -0.586 C25 786 25 786 C26 C26 C 0 1 Y N N 53.357 28.440 48.326 -9.292 -3.063 0.494 C26 786 26 786 C27 C27 C 0 1 Y N N 53.071 29.353 47.411 -8.156 -2.402 0.816 C27 786 27 786 N28 N28 N 0 1 Y N N 51.960 32.899 36.283 4.108 0.861 0.898 N28 786 28 786 C29 C29 C 0 1 Y N N 52.849 31.901 36.104 5.134 1.569 0.538 C29 786 29 786 S30 S30 S 0 1 Y N N 54.199 32.663 35.306 6.256 0.593 -0.303 S30 786 30 786 C31 C31 C 0 1 Y N N 53.466 34.273 35.241 5.207 -0.808 -0.102 C31 786 31 786 N32 N32 N 0 1 N N N 52.812 30.562 36.446 5.296 2.921 0.799 N32 786 32 786 C33 C33 C 0 1 N N N 51.470 30.237 36.919 6.501 3.616 0.341 C33 786 33 786 C34 C34 C 0 1 N N N 48.063 33.578 43.826 -4.089 3.503 1.064 C34 786 34 786 S35 S35 S 0 1 N N N 54.287 35.703 34.509 5.535 -2.439 -0.682 S35 786 35 786 O36 O36 O 0 1 N N N 54.543 35.288 33.141 6.953 -2.510 -0.742 O36 786 36 786 O37 O37 O 0 1 N N N 55.576 35.906 35.158 4.795 -3.278 0.195 O37 786 37 786 C38 C38 C 0 1 N N N 53.418 37.277 34.617 4.824 -2.477 -2.350 C38 786 38 786 H1 H1 H 0 1 N N N 48.374 35.414 37.193 1.094 0.370 2.331 H1 786 39 786 H1A H1A H 0 1 N N N 48.940 33.710 37.186 -0.119 -0.784 1.701 H1A 786 40 786 H3 H3 H 0 1 N N N 51.798 36.365 36.041 3.095 -2.282 0.341 H3 786 41 786 H4 H4 H 0 1 N N N 50.191 36.360 34.392 3.495 -2.644 2.607 H4 786 42 786 H4A H4A H 0 1 N N N 50.833 34.745 33.976 3.539 -0.888 2.975 H4A 786 43 786 H5 H5 H 0 1 N N N 48.958 33.674 34.854 1.373 -1.472 3.851 H5 786 44 786 H5A H5A H 0 1 N N N 48.186 35.274 34.872 1.085 -2.689 2.562 H5A 786 45 786 H8 H8 H 0 1 N N N 49.004 35.344 39.537 -0.837 -0.346 -0.333 H8 786 46 786 H9 H9 H 0 1 N N N 50.012 32.879 38.840 0.010 1.458 1.089 H9 786 47 786 HO11 HO11 H 0 0 N N N 51.560 35.934 40.408 0.302 1.145 -2.550 HO11 786 48 786 HN13 HN13 H 0 0 N N N 50.588 32.891 42.225 -2.547 0.948 0.684 HN13 786 49 786 HO14 HO14 H 0 0 N N N 51.744 32.315 40.351 0.935 2.688 -1.373 HO14 786 50 786 H15 H15 H 0 1 N N N 47.939 31.691 42.788 -3.807 2.970 -1.004 H15 786 51 786 H17 H17 H 0 1 N N N 47.899 31.403 45.632 -5.986 2.363 -1.672 H17 786 52 786 H18 H18 H 0 1 N N N 49.227 30.132 47.319 -7.809 0.709 -1.671 H18 786 53 786 H20 H20 H 0 1 N N N 52.652 30.090 44.706 -5.963 -1.311 1.614 H20 786 54 786 H21 H21 H 0 1 N N N 51.380 31.447 43.027 -4.140 0.343 1.599 H21 786 55 786 H25 H25 H 0 1 N N N 51.992 26.916 49.313 -10.804 -2.684 -1.077 H25 786 56 786 H26 H26 H 0 1 N N N 54.320 28.261 48.781 -9.672 -3.948 0.982 H26 786 57 786 H27 H27 H 0 1 N N N 53.773 30.061 46.995 -7.467 -2.666 1.605 H27 786 58 786 HN32 HN32 H 0 0 N N N 53.033 30.003 35.647 4.611 3.407 1.285 HN32 786 59 786 H33 H33 H 0 1 N N N 51.426 29.173 37.195 7.380 3.154 0.791 H33 786 60 786 H33A H33A H 0 0 N N N 51.232 30.854 37.798 6.570 3.547 -0.744 H33A 786 61 786 H33B H33B H 0 0 N N N 50.741 30.439 36.120 6.451 4.664 0.636 H33B 786 62 786 H34 H34 H 0 1 N N N 47.421 33.249 44.656 -4.122 3.003 2.032 H34 786 63 786 H34A H34A H 0 0 N N N 48.837 34.259 44.209 -3.283 4.237 1.061 H34A 786 64 786 H34B H34B H 0 0 N N N 47.452 34.102 43.076 -5.039 4.007 0.882 H34B 786 65 786 H38 H38 H 0 1 N N N 54.020 38.063 34.137 5.307 -1.721 -2.969 H38 786 66 786 H38A H38A H 0 0 N N N 52.447 37.196 34.106 4.983 -3.462 -2.790 H38A 786 67 786 H38B H38B H 0 0 N N N 53.256 37.534 35.674 3.755 -2.273 -2.295 H38B 786 68 # 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 786 C5 C1 SING N N 1 786 C1 N2 SING N N 2 786 C1 H1 SING N N 3 786 C1 H1A SING N N 4 786 C3 N2 SING N N 5 786 N2 C6 SING N N 6 786 C4 C3 SING N N 7 786 C23 C3 SING N N 8 786 C3 H3 SING N N 9 786 C4 C5 SING N N 10 786 C4 H4 SING N N 11 786 C4 H4A SING N N 12 786 C5 H5 SING N N 13 786 C5 H5A SING N N 14 786 C6 O7 DOUB N N 15 786 C6 C8 SING N N 16 786 C8 C9 SING N N 17 786 C8 O11 SING N N 18 786 C8 H8 SING N N 19 786 C9 O14 SING N N 20 786 C9 C10 SING N N 21 786 C9 H9 SING N N 22 786 O12 C10 DOUB N N 23 786 C10 N13 SING N N 24 786 O11 HO11 SING N N 25 786 N13 C15 SING N N 26 786 N13 HN13 SING N N 27 786 O14 HO14 SING N N 28 786 C15 C34 SING N N 29 786 C15 C16 SING N N 30 786 C15 H15 SING N N 31 786 C21 C16 DOUB Y N 32 786 C16 C17 SING Y N 33 786 C17 C18 DOUB Y N 34 786 C17 H17 SING N N 35 786 C19 C18 SING Y N 36 786 C18 H18 SING N N 37 786 C20 C19 DOUB Y N 38 786 C19 N22 SING Y N 39 786 C21 C20 SING Y N 40 786 C20 H20 SING N N 41 786 C21 H21 SING N N 42 786 N22 C27 SING Y N 43 786 N22 N24 SING Y N 44 786 C31 C23 DOUB Y N 45 786 C23 N28 SING Y N 46 786 N24 C25 DOUB Y N 47 786 C26 C25 SING Y N 48 786 C25 H25 SING N N 49 786 C27 C26 DOUB Y N 50 786 C26 H26 SING N N 51 786 C27 H27 SING N N 52 786 C29 N28 DOUB Y N 53 786 S30 C29 SING Y N 54 786 C29 N32 SING N N 55 786 C31 S30 SING Y N 56 786 S35 C31 SING N N 57 786 N32 C33 SING N N 58 786 N32 HN32 SING N N 59 786 C33 H33 SING N N 60 786 C33 H33A SING N N 61 786 C33 H33B SING N N 62 786 C34 H34 SING N N 63 786 C34 H34A SING N N 64 786 C34 H34B SING N N 65 786 O36 S35 DOUB N N 66 786 S35 C38 SING N N 67 786 S35 O37 DOUB N N 68 786 C38 H38 SING N N 69 786 C38 H38A SING N N 70 786 C38 H38B SING N N 71 # 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 786 SMILES ACDLabs 12.01 "O=C(NC(c2ccc(n1nccc1)cc2)C)C(O)C(O)C(=O)N4C(c3nc(sc3S(=O)(=O)C)NC)CCC4" 786 SMILES_CANONICAL CACTVS 3.370 "CNc1sc(c(n1)[C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O" 786 SMILES CACTVS 3.370 "CNc1sc(c(n1)[CH]2CCCN2C(=O)[CH](O)[CH](O)C(=O)N[CH](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O" 786 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](c1ccc(cc1)n2cccn2)NC(=O)[C@@H]([C@H](C(=O)N3CCC[C@@H]3c4c(sc(n4)NC)S(=O)(=O)C)O)O" 786 SMILES "OpenEye OEToolkits" 1.7.0 "CC(c1ccc(cc1)n2cccn2)NC(=O)C(C(C(=O)N3CCCC3c4c(sc(n4)NC)S(=O)(=O)C)O)O" 786 InChI InChI 1.03 "InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1" 786 InChIKey InChI 1.03 QFHBCQAIZQPRLF-SJFSSXKUSA-N # 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 786 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide" 786 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 786 "Create component" 2010-08-03 RCSB 786 "Modify aromatic_flag" 2011-06-04 RCSB 786 "Modify descriptor" 2011-06-04 RCSB #