data_NZ2 # _chem_comp.id NZ2 _chem_comp.name "N-(methylsulfonyl)-N-phenyl-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-05 _chem_comp.pdbx_modified_date 2014-05-16 _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 243.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZ2 _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 4KZB _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 NZ2 C01 C01 C 0 1 N N N 78.670 7.847 26.924 0.588 -1.574 1.997 C01 NZ2 1 NZ2 C02 C02 C 0 1 N N S 78.390 6.686 27.831 1.111 -1.097 0.641 C02 NZ2 2 NZ2 C03 C03 C 0 1 N N N 78.599 5.331 27.215 0.835 -2.148 -0.403 C03 NZ2 3 NZ2 O04 O04 O 0 1 N N N 77.964 4.313 27.623 1.702 -3.157 -0.584 O04 NZ2 4 NZ2 O05 O05 O 0 1 N N N 79.429 5.178 26.272 -0.166 -2.083 -1.076 O05 NZ2 5 NZ2 N06 N06 N 0 1 N N N 79.106 6.815 29.072 0.438 0.150 0.269 N06 NZ2 6 NZ2 C07 C07 C 0 1 Y N N 80.546 6.776 29.088 -0.952 0.177 0.126 C07 NZ2 7 NZ2 C08 C08 C 0 1 Y N N 81.210 5.559 29.124 -1.769 0.010 1.236 C08 NZ2 8 NZ2 C09 C09 C 0 1 Y N N 82.601 5.521 29.122 -3.142 0.038 1.091 C09 NZ2 9 NZ2 C10 C10 C 0 1 Y N N 83.325 6.702 29.117 -3.704 0.231 -0.157 C10 NZ2 10 NZ2 C11 C11 C 0 1 Y N N 82.672 7.922 29.090 -2.892 0.398 -1.265 C11 NZ2 11 NZ2 C12 C12 C 0 1 Y N N 81.280 7.957 29.083 -1.519 0.376 -1.127 C12 NZ2 12 NZ2 S13 S13 S 0 1 N N N 78.314 6.693 30.474 1.323 1.526 0.018 S13 NZ2 13 NZ2 C14 C14 C 0 1 N N N 78.270 5.020 31.050 1.877 1.401 -1.705 C14 NZ2 14 NZ2 O15 O15 O 0 1 N N N 76.966 7.178 30.278 0.381 2.580 0.163 O15 NZ2 15 NZ2 O16 O16 O 0 1 N N N 79.020 7.530 31.426 2.425 1.401 0.906 O16 NZ2 16 NZ2 H1 H1 H 0 1 N N N 78.489 8.788 27.465 0.720 -0.784 2.736 H1 NZ2 17 NZ2 H2 H2 H 0 1 N N N 79.719 7.810 26.594 -0.471 -1.819 1.912 H2 NZ2 18 NZ2 H3 H3 H 0 1 N N N 78.008 7.795 26.047 1.142 -2.460 2.309 H3 NZ2 19 NZ2 H4 H4 H 0 1 N N N 77.319 6.745 28.076 2.185 -0.923 0.707 H4 NZ2 20 NZ2 H5 H5 H 0 1 N N N 78.231 3.551 27.123 1.482 -3.807 -1.265 H5 NZ2 21 NZ2 H6 H6 H 0 1 N N N 80.646 4.638 29.154 -1.332 -0.142 2.212 H6 NZ2 22 NZ2 H7 H7 H 0 1 N N N 83.116 4.572 29.124 -3.779 -0.092 1.954 H7 NZ2 23 NZ2 H8 H8 H 0 1 N N N 84.404 6.671 29.134 -4.778 0.252 -0.268 H8 NZ2 24 NZ2 H9 H9 H 0 1 N N N 83.239 8.841 29.074 -3.334 0.549 -2.239 H9 NZ2 25 NZ2 H10 H10 H 0 1 N N N 80.767 8.907 29.074 -0.886 0.511 -1.991 H10 NZ2 26 NZ2 H11 H11 H 0 1 N N N 77.725 4.974 32.004 1.019 1.498 -2.371 H11 NZ2 27 NZ2 H12 H12 H 0 1 N N N 77.761 4.390 30.306 2.593 2.195 -1.916 H12 NZ2 28 NZ2 H13 H13 H 0 1 N N N 79.297 4.656 31.197 2.351 0.432 -1.864 H13 NZ2 29 # 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 NZ2 O05 C03 DOUB N N 1 NZ2 C01 C02 SING N N 2 NZ2 C03 O04 SING N N 3 NZ2 C03 C02 SING N N 4 NZ2 C02 N06 SING N N 5 NZ2 N06 C07 SING N N 6 NZ2 N06 S13 SING N N 7 NZ2 C12 C07 DOUB Y N 8 NZ2 C12 C11 SING Y N 9 NZ2 C07 C08 SING Y N 10 NZ2 C11 C10 DOUB Y N 11 NZ2 C10 C09 SING Y N 12 NZ2 C09 C08 DOUB Y N 13 NZ2 O15 S13 DOUB N N 14 NZ2 S13 C14 SING N N 15 NZ2 S13 O16 DOUB N N 16 NZ2 C01 H1 SING N N 17 NZ2 C01 H2 SING N N 18 NZ2 C01 H3 SING N N 19 NZ2 C02 H4 SING N N 20 NZ2 O04 H5 SING N N 21 NZ2 C08 H6 SING N N 22 NZ2 C09 H7 SING N N 23 NZ2 C10 H8 SING N N 24 NZ2 C11 H9 SING N N 25 NZ2 C12 H10 SING N N 26 NZ2 C14 H11 SING N N 27 NZ2 C14 H12 SING N N 28 NZ2 C14 H13 SING N N 29 # 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 NZ2 SMILES ACDLabs 12.01 "O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C" NZ2 InChI InChI 1.03 "InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1" NZ2 InChIKey InChI 1.03 RIWCJTAAIOCFTR-QMMMGPOBSA-N NZ2 SMILES_CANONICAL CACTVS 3.370 "C[C@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O" NZ2 SMILES CACTVS 3.370 "C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O" NZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C" NZ2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)N(c1ccccc1)S(=O)(=O)C" # 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 NZ2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(methylsulfonyl)-N-phenyl-L-alanine" NZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[methylsulfonyl(phenyl)amino]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NZ2 "Create component" 2013-06-05 RCSB NZ2 "Initial release" 2014-05-21 RCSB #