data_30H # _chem_comp.id 30H _chem_comp.name "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 F N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-15 _chem_comp.pdbx_modified_date 2014-11-07 _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 367.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30H _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 4PKS _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 30H O4 O1 O 0 1 N N N 11.556 18.989 28.585 -2.760 -0.658 0.707 O4 30H 1 30H C6 C1 C 0 1 N N N 11.078 18.405 25.792 -0.435 -1.955 -1.544 C6 30H 2 30H C11 C2 C 0 1 N N N 8.694 18.741 27.298 -0.911 0.937 -1.087 C11 30H 3 30H C12 C3 C 0 1 Y N N 7.601 18.102 26.470 -2.370 1.158 -0.784 C12 30H 4 30H C13 C4 C 0 1 Y N N 7.685 17.997 25.088 -3.344 0.430 -1.451 C13 30H 5 30H C14 C5 C 0 1 Y N N 6.636 17.391 24.406 -4.674 0.662 -1.135 C14 30H 6 30H C15 C6 C 0 1 Y N N 5.542 16.903 25.113 -4.983 1.605 -0.173 C15 30H 7 30H C17 C7 C 0 1 Y N N 6.486 17.592 27.127 -2.755 2.084 0.167 C17 30H 8 30H C18 C8 C 0 1 Y N N 8.393 21.902 27.902 2.327 0.474 0.401 C18 30H 9 30H C19 C9 C 0 1 Y N N 7.291 21.529 28.663 3.074 -0.673 0.595 C19 30H 10 30H C20 C10 C 0 1 Y N N 7.085 22.092 29.916 4.355 -0.760 0.084 C20 30H 11 30H C1 C11 C 0 1 N N N 11.602 19.850 27.721 -2.142 -1.578 0.214 C1 30H 12 30H C2 C12 C 0 1 N N R 10.780 19.741 26.461 -0.687 -1.406 -0.138 C2 30H 13 30H N3 N1 N 0 1 N N N 12.379 20.922 27.843 -2.758 -2.754 -0.020 N3 30H 14 30H O5 O2 O 0 1 N N N 13.438 20.895 28.746 -4.125 -2.915 0.311 O5 30H 15 30H N7 N2 N 0 1 N N N 9.345 19.911 26.711 -0.340 0.017 -0.100 N7 30H 16 30H S8 S1 S 0 1 N N N 8.620 21.239 26.466 0.697 0.585 1.059 S8 30H 17 30H O9 O3 O 0 1 N N N 7.353 21.040 25.816 0.636 -0.337 2.139 O9 30H 18 30H O10 O4 O 0 1 N N N 9.434 22.101 25.652 0.416 1.971 1.204 O10 30H 19 30H N16 N3 N 0 1 Y N N 5.490 17.013 26.446 -4.030 2.279 0.441 N16 30H 20 30H C21 C13 C 0 1 Y N N 7.976 23.029 30.406 4.890 0.304 -0.623 C21 30H 21 30H C22 C14 C 0 1 Y N N 9.080 23.408 29.649 4.142 1.452 -0.817 C22 30H 22 30H C23 C15 C 0 1 Y N N 9.287 22.847 28.393 2.861 1.536 -0.305 C23 30H 23 30H F24 F1 F 0 1 N N N 7.767 23.572 31.618 6.143 0.221 -1.123 F24 30H 24 30H C25 C16 C 0 1 N N N 5.892 21.686 30.741 5.168 -2.010 0.297 C25 30H 25 30H H1 H1 H 0 1 N N N 12.161 18.313 25.621 0.635 -1.942 -1.752 H1 30H 26 30H H2 H2 H 0 1 N N N 10.739 17.586 26.443 -0.804 -2.978 -1.606 H2 30H 27 30H H3 H3 H 0 1 N N N 10.549 18.351 24.829 -0.954 -1.335 -2.275 H3 30H 28 30H H4 H4 H 0 1 N N N 8.253 19.048 28.258 -0.807 0.510 -2.084 H4 30H 29 30H H5 H5 H 0 1 N N N 9.468 17.980 27.477 -0.382 1.890 -1.044 H5 30H 30 30H H6 H6 H 0 1 N N N 8.545 18.377 24.556 -3.072 -0.301 -2.199 H6 30H 31 30H H7 H7 H 0 1 N N N 6.670 17.299 23.330 -5.458 0.113 -1.635 H7 30H 32 30H H8 H8 H 0 1 N N N 4.728 16.432 24.582 -6.016 1.791 0.079 H8 30H 33 30H H9 H9 H 0 1 N N N 6.423 17.664 28.203 -2.003 2.651 0.694 H9 30H 34 30H H10 H10 H 0 1 N N N 6.593 20.800 28.279 2.656 -1.502 1.147 H10 30H 35 30H H11 H11 H 0 1 N N N 11.108 20.537 25.776 -0.073 -1.949 0.580 H11 30H 36 30H H12 H12 H 0 1 N N N 12.205 21.738 27.292 -2.264 -3.489 -0.414 H12 30H 37 30H H13 H13 H 0 1 N N N 13.381 20.110 29.278 -4.478 -3.792 0.107 H13 30H 38 30H H14 H14 H 0 1 N N N 9.776 24.137 30.036 4.559 2.282 -1.368 H14 30H 39 30H H15 H15 H 0 1 N N N 10.140 23.145 27.801 2.276 2.431 -0.457 H15 30H 40 30H H16 H16 H 0 1 N N N 6.159 20.828 31.376 4.990 -2.704 -0.525 H16 30H 41 30H H17 H17 H 0 1 N N N 5.581 22.529 31.376 6.227 -1.753 0.332 H17 30H 42 30H H18 H18 H 0 1 N N N 5.064 21.404 30.074 4.877 -2.478 1.237 H18 30H 43 # 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 30H C14 C13 DOUB Y N 1 30H C14 C15 SING Y N 2 30H C13 C12 SING Y N 3 30H C15 N16 DOUB Y N 4 30H O10 S8 DOUB N N 5 30H C6 C2 SING N N 6 30H O9 S8 DOUB N N 7 30H N16 C17 SING Y N 8 30H C2 N7 SING N N 9 30H C2 C1 SING N N 10 30H S8 N7 SING N N 11 30H S8 C18 SING N N 12 30H C12 C17 DOUB Y N 13 30H C12 C11 SING N N 14 30H N7 C11 SING N N 15 30H C1 N3 SING N N 16 30H C1 O4 DOUB N N 17 30H N3 O5 SING N N 18 30H C18 C23 DOUB Y N 19 30H C18 C19 SING Y N 20 30H C23 C22 SING Y N 21 30H C19 C20 DOUB Y N 22 30H C22 C21 DOUB Y N 23 30H C20 C21 SING Y N 24 30H C20 C25 SING N N 25 30H C21 F24 SING N N 26 30H C6 H1 SING N N 27 30H C6 H2 SING N N 28 30H C6 H3 SING N N 29 30H C11 H4 SING N N 30 30H C11 H5 SING N N 31 30H C13 H6 SING N N 32 30H C14 H7 SING N N 33 30H C15 H8 SING N N 34 30H C17 H9 SING N N 35 30H C19 H10 SING N N 36 30H C2 H11 SING N N 37 30H N3 H12 SING N N 38 30H O5 H13 SING N N 39 30H C22 H14 SING N N 40 30H C23 H15 SING N N 41 30H C25 H16 SING N N 42 30H C25 H17 SING N N 43 30H C25 H18 SING N N 44 # 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 30H SMILES ACDLabs 12.01 "Fc1c(cc(cc1)S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C)C" 30H InChI InChI 1.03 "InChI=1S/C16H18FN3O4S/c1-11-8-14(5-6-15(11)17)25(23,24)20(12(2)16(21)19-22)10-13-4-3-7-18-9-13/h3-9,12,22H,10H2,1-2H3,(H,19,21)/t12-/m1/s1" 30H InChIKey InChI 1.03 OFKSJKLKSOBXCJ-GFCCVEGCSA-N 30H SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30H SMILES CACTVS 3.385 "C[CH](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccnc2)[C@H](C)C(=O)NO" 30H SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccnc2)C(C)C(=O)NO" # 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 30H "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide" 30H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-oxidanyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 30H "Create component" 2014-05-15 RCSB 30H "Modify descriptor" 2014-09-05 RCSB 30H "Initial release" 2014-11-12 RCSB #