data_30P # _chem_comp.id 30P _chem_comp.name "N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 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 381.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30P _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 4PKU _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 30P C21 C1 C 0 1 Y N N 7.879 15.360 23.716 5.028 0.196 -0.567 C21 30P 1 30P C20 C2 C 0 1 Y N N 8.554 16.119 24.667 3.731 -0.211 -0.853 C20 30P 2 30P C22 C3 C 0 1 Y N N 7.011 14.352 24.119 5.264 1.487 -0.114 C22 30P 3 30P C23 C4 C 0 1 Y N N 6.820 14.103 25.472 4.208 2.363 0.052 C23 30P 4 30P C24 C5 C 0 1 Y N N 7.498 14.860 26.421 2.918 1.954 -0.233 C24 30P 5 30P C19 C6 C 0 1 Y N N 8.363 15.875 26.026 2.680 0.669 -0.685 C19 30P 6 30P C18 C7 C 0 1 N N N 9.088 16.664 27.104 1.272 0.228 -0.994 C18 30P 7 30P N6 N1 N 0 1 N N N 9.632 17.953 26.685 0.574 -0.089 0.254 N6 30P 8 30P C1 C8 C 0 1 N N R 11.080 18.017 26.468 0.664 -1.437 0.821 C1 30P 9 30P C28 C9 C 0 1 N N N 11.633 16.741 25.839 2.134 -1.830 0.972 C28 30P 10 30P C2 C10 C 0 1 N N N 11.862 18.282 27.724 -0.026 -2.414 -0.095 C2 30P 11 30P N4 N2 N 0 1 N N N 12.734 19.292 27.756 -0.464 -3.595 0.385 N4 30P 12 30P O5 O1 O 0 1 N N N 13.634 19.297 28.751 -1.112 -4.513 -0.476 O5 30P 13 30P O3 O2 O 0 1 N N N 11.755 17.475 28.929 -0.187 -2.138 -1.265 O3 30P 14 30P S7 S1 S 0 1 N N N 8.749 19.181 26.521 -0.316 1.076 1.024 S7 30P 15 30P O8 O3 O 0 1 N N N 7.486 18.779 25.969 -0.246 0.782 2.413 O8 30P 16 30P O9 O4 O 0 1 N N N 9.393 20.122 25.651 0.090 2.321 0.472 O9 30P 17 30P C10 C11 C 0 1 Y N N 8.523 19.874 27.943 -1.997 0.846 0.551 C10 30P 18 30P C15 C12 C 0 1 Y N N 9.234 21.024 28.268 -2.845 0.104 1.351 C15 30P 19 30P C14 C13 C 0 1 Y N N 9.047 21.634 29.502 -4.164 -0.078 0.980 C14 30P 20 30P C13 C14 C 0 1 Y N N 8.149 21.092 30.415 -4.636 0.485 -0.193 C13 30P 21 30P F16 F1 F 0 1 N N N 7.963 21.681 31.609 -5.925 0.308 -0.556 F16 30P 22 30P C12 C15 C 0 1 Y N N 7.440 19.947 30.094 -3.786 1.229 -0.994 C12 30P 23 30P C11 C16 C 0 1 Y N N 7.627 19.335 28.859 -2.469 1.413 -0.619 C11 30P 24 30P C17 C17 C 0 1 N N N 6.468 19.364 31.085 -4.299 1.842 -2.272 C17 30P 25 30P N1 N3 N 0 1 N N N 8.078 15.621 22.264 6.093 -0.694 -0.730 N1 30P 26 30P H1 H1 H 0 1 N N N 9.229 16.901 24.351 3.544 -1.215 -1.205 H1 30P 27 30P H2 H2 H 0 1 N N N 6.486 13.763 23.381 6.271 1.807 0.109 H2 30P 28 30P H3 H3 H 0 1 N N N 6.145 13.321 25.787 4.390 3.367 0.404 H3 30P 29 30P H4 H4 H 0 1 N N N 7.352 14.658 27.472 2.094 2.640 -0.102 H4 30P 30 30P H5 H5 H 0 1 N N N 8.378 16.847 27.924 0.746 1.031 -1.511 H5 30P 31 30P H6 H6 H 0 1 N N N 9.922 16.048 27.471 1.300 -0.657 -1.630 H6 30P 32 30P H7 H7 H 0 1 N N N 11.284 18.842 25.769 0.181 -1.453 1.798 H7 30P 33 30P H8 H8 H 0 1 N N N 12.719 16.842 25.698 2.689 -1.000 1.410 H8 30P 34 30P H9 H9 H 0 1 N N N 11.427 15.887 26.501 2.213 -2.702 1.622 H9 30P 35 30P H10 H10 H 0 1 N N N 11.151 16.574 24.864 2.549 -2.068 -0.007 H10 30P 36 30P H11 H11 H 0 1 N N N 12.717 20.016 27.066 -0.335 -3.815 1.321 H11 30P 37 30P H12 H12 H 0 1 N N N 13.424 18.610 29.372 -1.390 -5.331 -0.042 H12 30P 38 30P H13 H13 H 0 1 N N N 9.933 21.444 27.560 -2.476 -0.335 2.267 H13 30P 39 30P H14 H14 H 0 1 N N N 9.598 22.528 29.752 -4.826 -0.658 1.606 H14 30P 40 30P H15 H15 H 0 1 N N N 7.075 18.440 28.611 -1.807 1.997 -1.241 H15 30P 41 30P H16 H16 H 0 1 N N N 6.990 18.640 31.729 -4.607 2.870 -2.084 H16 30P 42 30P H17 H17 H 0 1 N N N 6.049 20.170 31.705 -3.508 1.831 -3.023 H17 30P 43 30P H18 H18 H 0 1 N N N 5.655 18.856 30.546 -5.151 1.267 -2.634 H18 30P 44 30P H19 H19 H 0 1 N N N 8.728 16.372 22.146 7.004 -0.389 -0.599 H19 30P 45 30P H20 H20 H 0 1 N N N 8.436 14.798 21.823 5.920 -1.616 -0.976 H20 30P 46 # 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 30P N1 C21 SING N N 1 30P C21 C22 DOUB Y N 2 30P C21 C20 SING Y N 3 30P C22 C23 SING Y N 4 30P C20 C19 DOUB Y N 5 30P C23 C24 DOUB Y N 6 30P O9 S7 DOUB N N 7 30P C28 C1 SING N N 8 30P O8 S7 DOUB N N 9 30P C19 C24 SING Y N 10 30P C19 C18 SING N N 11 30P C1 N6 SING N N 12 30P C1 C2 SING N N 13 30P S7 N6 SING N N 14 30P S7 C10 SING N N 15 30P N6 C18 SING N N 16 30P C2 N4 SING N N 17 30P C2 O3 DOUB N N 18 30P N4 O5 SING N N 19 30P C10 C15 DOUB Y N 20 30P C10 C11 SING Y N 21 30P C15 C14 SING Y N 22 30P C11 C12 DOUB Y N 23 30P C14 C13 DOUB Y N 24 30P C12 C13 SING Y N 25 30P C12 C17 SING N N 26 30P C13 F16 SING N N 27 30P C20 H1 SING N N 28 30P C22 H2 SING N N 29 30P C23 H3 SING N N 30 30P C24 H4 SING N N 31 30P C18 H5 SING N N 32 30P C18 H6 SING N N 33 30P C1 H7 SING N N 34 30P C28 H8 SING N N 35 30P C28 H9 SING N N 36 30P C28 H10 SING N N 37 30P N4 H11 SING N N 38 30P O5 H12 SING N N 39 30P C15 H13 SING N N 40 30P C14 H14 SING N N 41 30P C11 H15 SING N N 42 30P C17 H16 SING N N 43 30P C17 H17 SING N N 44 30P C17 H18 SING N N 45 30P N1 H19 SING N N 46 30P N1 H20 SING N N 47 # 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 30P SMILES ACDLabs 12.01 "Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc(N)c2)C" 30P InChI InChI 1.03 "InChI=1S/C17H20FN3O4S/c1-11-8-15(6-7-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-4-3-5-14(19)9-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1" 30P InChIKey InChI 1.03 OULLBGRQWIKSBM-GFCCVEGCSA-N 30P SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30P SMILES CACTVS 3.385 "C[CH](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)[C@H](C)C(=O)NO" 30P SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)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 30P "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" 30P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(3-aminophenyl)methyl-(4-fluoranyl-3-methyl-phenyl)sulfonyl-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 30P "Create component" 2014-05-15 RCSB 30P "Modify descriptor" 2014-09-05 RCSB 30P "Initial release" 2014-11-12 RCSB #