data_S17 # _chem_comp.id S17 _chem_comp.name "methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 Br N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 429.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S17 _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 2VCG _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 S17 CD1 CD1 C 0 1 Y N N -7.920 -4.719 34.118 -7.920 -4.719 34.118 CD1 S17 1 S17 CE1 CE1 C 0 1 Y N N -8.387 -3.772 35.020 -8.387 -3.772 35.020 CE1 S17 2 S17 CZ CZ C 0 1 Y N N -8.708 -4.152 36.322 -8.708 -4.152 36.322 CZ S17 3 S17 BR1 BR1 BR 0 0 N N N -9.336 -2.837 37.529 -9.336 -2.837 37.529 BR1 S17 4 S17 CE2 CE2 C 0 1 Y N N -8.575 -5.482 36.728 -8.575 -5.482 36.728 CE2 S17 5 S17 CD2 CD2 C 0 1 Y N N -8.113 -6.433 35.820 -8.113 -6.433 35.820 CD2 S17 6 S17 CG CG C 0 1 Y N N -7.775 -6.044 34.519 -7.775 -6.044 34.519 CG S17 7 S17 CB CB C 0 1 N N N -7.281 -7.061 33.494 -7.281 -7.061 33.494 CB S17 8 S17 CA CA C 0 1 N N S -5.790 -7.449 33.593 -5.790 -7.449 33.593 CA S17 9 S17 C C C 0 1 N N N -4.875 -6.276 33.167 -4.875 -6.276 33.167 C S17 10 S17 O O O 0 1 N N N -3.793 -6.094 33.724 -3.793 -6.094 33.724 O S17 11 S17 OAT OAT O 0 1 N N N -5.251 -5.433 32.156 -5.251 -5.433 32.156 OAT S17 12 S17 CAA CAA C 0 1 N N N -4.174 -5.119 31.253 -4.174 -5.119 31.253 CAA S17 13 S17 N N N 0 1 N N N -5.424 -7.962 34.941 -5.424 -7.962 34.941 N S17 14 S17 CAV CAV C 0 1 N N N -5.939 -9.058 35.527 -5.939 -9.058 35.527 CAV S17 15 S17 OAC OAC O 0 1 N N N -6.804 -9.790 35.044 -6.804 -9.790 35.044 OAC S17 16 S17 CAP CAP C 0 1 N N N -5.371 -9.364 36.918 -5.371 -9.364 36.918 CAP S17 17 S17 CAN CAN C 0 1 N N N -5.127 -10.856 37.157 -5.127 -10.856 37.157 CAN S17 18 S17 CAL CAL C 0 1 N N N -3.769 -11.082 37.828 -3.769 -11.082 37.828 CAL S17 19 S17 CAK CAK C 0 1 N N N -3.820 -10.946 39.357 -3.820 -10.946 39.357 CAK S17 20 S17 CAM CAM C 0 1 N N N -4.317 -12.216 40.061 -4.317 -12.216 40.061 CAM S17 21 S17 CAO CAO C 0 1 N N N -3.263 -13.313 40.054 -3.263 -13.313 40.054 CAO S17 22 S17 CAU CAU C 0 1 N N N -3.011 -13.938 41.436 -3.011 -13.938 41.436 CAU S17 23 S17 OAB OAB O 0 1 N N N -1.899 -14.329 41.750 -1.899 -14.329 41.750 OAB S17 24 S17 NAR NAR N 0 1 N N N -4.046 -14.024 42.247 -4.046 -14.024 42.247 NAR S17 25 S17 OAE OAE O 0 1 N N N -3.869 -14.564 43.457 -3.869 -14.564 43.457 OAE S17 26 S17 HD1 HD1 H 0 1 N N N -7.670 -4.428 33.108 -7.670 -4.428 33.108 HD1 S17 27 S17 HE1 HE1 H 0 1 N N N -8.501 -2.743 34.713 -8.501 -2.743 34.713 HE1 S17 28 S17 HE2 HE2 H 0 1 N N N -8.828 -5.771 37.737 -8.828 -5.771 37.737 HE2 S17 29 S17 HD2 HD2 H 0 1 N N N -8.016 -7.466 36.119 -8.016 -7.466 36.119 HD2 S17 30 S17 HBC1 1HBC H 0 0 N N N -7.870 -7.980 33.633 -7.870 -7.980 33.633 HBC1 S17 31 S17 HBC2 2HBC H 0 0 N N N -7.403 -6.582 32.511 -7.403 -6.582 32.511 HBC2 S17 32 S17 HA HA H 0 1 N N N -5.630 -8.277 32.887 -5.630 -8.277 32.887 HA S17 33 S17 H H H 0 1 N N N -4.737 -7.448 35.455 -4.737 -7.449 35.455 H S17 34 S17 HAA1 1HAA H 0 0 N N N -4.566 -5.039 30.228 -4.566 -5.039 30.228 HAA1 S17 35 S17 HAA2 2HAA H 0 0 N N N -3.717 -4.163 31.546 -3.717 -4.162 31.546 HAA2 S17 36 S17 HAA3 3HAA H 0 0 N N N -3.417 -5.916 31.295 -3.417 -5.916 31.295 HAA3 S17 37 S17 HAP1 1HAP H 0 0 N N N -4.411 -8.838 37.021 -4.411 -8.838 37.021 HAP1 S17 38 S17 HAP2 2HAP H 0 0 N N N -6.115 -9.031 37.657 -6.115 -9.031 37.657 HAP2 S17 39 S17 HAN1 1HAN H 0 0 N N N -5.920 -11.250 37.810 -5.920 -11.250 37.810 HAN1 S17 40 S17 HAN2 2HAN H 0 0 N N N -5.134 -11.376 36.188 -5.134 -11.376 36.188 HAN2 S17 41 S17 HAL1 1HAL H 0 0 N N N -3.429 -12.099 37.584 -3.429 -12.099 37.584 HAL1 S17 42 S17 HAL2 2HAL H 0 0 N N N -3.083 -10.309 37.451 -3.083 -10.309 37.451 HAL2 S17 43 S17 HAK1 1HAK H 0 0 N N N -2.804 -10.728 39.717 -2.804 -10.728 39.717 HAK1 S17 44 S17 HAK2 2HAK H 0 0 N N N -4.531 -10.140 39.592 -4.531 -10.140 39.592 HAK2 S17 45 S17 HAM1 1HAM H 0 0 N N N -4.562 -11.968 41.104 -4.562 -11.969 41.104 HAM1 S17 46 S17 HAM2 2HAM H 0 0 N N N -5.201 -12.585 39.521 -5.201 -12.585 39.521 HAM2 S17 47 S17 HAO1 1HAO H 0 0 N N N -3.604 -14.110 39.376 -3.604 -14.109 39.376 HAO1 S17 48 S17 HAO2 2HAO H 0 0 N N N -2.318 -12.852 39.730 -2.318 -12.852 39.730 HAO2 S17 49 S17 HAR HAR H 0 1 N N N -4.946 -13.692 41.963 -4.946 -13.692 41.963 HAR S17 50 S17 HAE HAE H 0 1 N N N -3.827 -15.510 43.379 -3.827 -15.510 43.379 HAE S17 51 # 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 S17 CD1 CE1 SING Y N 1 S17 CD1 CG DOUB Y N 2 S17 CE1 CZ DOUB Y N 3 S17 CZ BR1 SING N N 4 S17 CZ CE2 SING Y N 5 S17 CE2 CD2 DOUB Y N 6 S17 CD2 CG SING Y N 7 S17 CG CB SING N N 8 S17 CB CA SING N N 9 S17 CA C SING N N 10 S17 CA N SING N N 11 S17 C O DOUB N N 12 S17 C OAT SING N N 13 S17 OAT CAA SING N N 14 S17 N CAV SING N N 15 S17 CAV OAC DOUB N N 16 S17 CAV CAP SING N N 17 S17 CAP CAN SING N N 18 S17 CAN CAL SING N N 19 S17 CAL CAK SING N N 20 S17 CAK CAM SING N N 21 S17 CAM CAO SING N N 22 S17 CAO CAU SING N N 23 S17 CAU OAB DOUB N N 24 S17 CAU NAR SING N N 25 S17 NAR OAE SING N N 26 S17 CD1 HD1 SING N N 27 S17 CE1 HE1 SING N N 28 S17 CE2 HE2 SING N N 29 S17 CD2 HD2 SING N N 30 S17 CB HBC1 SING N N 31 S17 CB HBC2 SING N N 32 S17 CA HA SING N N 33 S17 N H SING N N 34 S17 CAA HAA1 SING N N 35 S17 CAA HAA2 SING N N 36 S17 CAA HAA3 SING N N 37 S17 CAP HAP1 SING N N 38 S17 CAP HAP2 SING N N 39 S17 CAN HAN1 SING N N 40 S17 CAN HAN2 SING N N 41 S17 CAL HAL1 SING N N 42 S17 CAL HAL2 SING N N 43 S17 CAK HAK1 SING N N 44 S17 CAK HAK2 SING N N 45 S17 CAM HAM1 SING N N 46 S17 CAM HAM2 SING N N 47 S17 CAO HAO1 SING N N 48 S17 CAO HAO2 SING N N 49 S17 NAR HAR SING N N 50 S17 OAE HAE SING N N 51 # 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 S17 SMILES ACDLabs 10.04 "Brc1ccc(cc1)CC(C(=O)OC)NC(=O)CCCCCCC(=O)NO" S17 SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO" S17 SMILES CACTVS 3.341 "COC(=O)[CH](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO" S17 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO" S17 SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C(Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO" S17 InChI InChI 1.03 "InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1" S17 InChIKey InChI 1.03 UPYGSQPRAHMDPD-HNNXBMFYSA-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 S17 "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate" S17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S17 "Create component" 2007-09-24 RCSB S17 "Modify aromatic_flag" 2011-06-04 RCSB S17 "Modify descriptor" 2011-06-04 RCSB #