data_2ZC # _chem_comp.id 2ZC _chem_comp.name "O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H16 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-01 _chem_comp.pdbx_modified_date 2014-05-09 _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 288.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ZC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Q82 _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 2ZC N N N 0 1 N N N 72.598 6.673 26.468 4.521 -0.239 -0.740 N 2ZC 1 2ZC CA CA C 0 1 N N S 73.513 5.512 26.559 3.368 0.670 -0.679 CA 2ZC 2 2ZC CB CB C 0 1 N N N 74.307 5.662 27.860 2.262 0.035 0.166 CB 2ZC 3 2ZC OG OG O 0 1 N N N 75.443 4.808 27.806 1.781 -1.142 -0.486 OG 2ZC 4 2ZC SD SD S 0 1 N N N 75.849 3.914 29.056 0.672 -1.860 0.270 SD 2ZC 5 2ZC OD2 OD2 O 0 1 N N N 74.774 3.174 29.667 0.459 -3.092 -0.405 OD2 2ZC 6 2ZC OD1 OD1 O 0 1 N N N 76.692 4.597 30.022 1.007 -1.776 1.648 OD1 2ZC 7 2ZC C C C 0 1 N N N 72.704 4.225 26.464 3.790 1.975 -0.054 C 2ZC 8 2ZC O O O 0 1 N N N 71.964 4.056 25.485 4.792 2.026 0.620 O 2ZC 9 2ZC O1 O1 O 0 1 N Y N 72.799 3.338 27.454 3.054 3.081 -0.248 O1 2ZC 10 2ZC H1 H1 H 0 1 N N N 73.126 7.520 26.530 5.240 0.129 -1.345 H1 2ZC 11 2ZC H2 H2 H 0 1 N Y N 72.112 6.647 25.594 4.885 -0.424 0.183 H2 2ZC 12 2ZC H4 H4 H 0 1 N N N 74.219 5.544 25.716 2.996 0.853 -1.687 H4 2ZC 13 2ZC H5 H5 H 0 1 N N N 74.635 6.706 27.975 2.660 -0.230 1.146 H5 2ZC 14 2ZC H6 H6 H 0 1 N N N 73.673 5.381 28.714 1.444 0.744 0.285 H6 2ZC 15 2ZC H9 H9 H 0 1 N N N 72.227 2.601 27.275 3.365 3.894 0.173 H9 2ZC 16 2ZC C1 C1 C 0 1 Y N N ? ? ? -0.800 -0.915 0.057 C1 2ZC 17 2ZC C2 C2 C 0 1 Y N N ? ? ? -1.640 -1.174 -1.010 C2 2ZC 18 2ZC C3 C3 C 0 1 Y N N ? ? ? -2.795 -0.433 -1.176 C3 2ZC 19 2ZC C4 C4 C 0 1 Y N N ? ? ? -3.109 0.568 -0.276 C4 2ZC 20 2ZC C5 C5 C 0 1 Y N N ? ? ? -2.270 0.827 0.791 C5 2ZC 21 2ZC C6 C6 C 0 1 Y N N ? ? ? -1.117 0.083 0.960 C6 2ZC 22 2ZC C7 C7 C 0 1 N N N ? ? ? -4.368 1.377 -0.459 C7 2ZC 23 2ZC C8 C8 C 0 1 N N N ? ? ? -5.522 0.699 0.283 C8 2ZC 24 2ZC N1 N1 N 0 1 N N N ? ? ? -6.748 1.487 0.105 N1 2ZC 25 2ZC H3 H3 H 0 1 N N N ? ? ? -1.394 -1.956 -1.713 H3 2ZC 26 2ZC H7 H7 H 0 1 N N N ? ? ? -3.450 -0.635 -2.010 H7 2ZC 27 2ZC H8 H8 H 0 1 N N N ? ? ? -2.516 1.609 1.494 H8 2ZC 28 2ZC H10 H10 H 0 1 N N N ? ? ? -0.461 0.285 1.794 H10 2ZC 29 2ZC H11 H11 H 0 1 N N N ? ? ? -4.217 2.379 -0.057 H11 2ZC 30 2ZC H12 H12 H 0 1 N N N ? ? ? -4.607 1.443 -1.520 H12 2ZC 31 2ZC H13 H13 H 0 1 N N N ? ? ? -5.673 -0.303 -0.119 H13 2ZC 32 2ZC H14 H14 H 0 1 N N N ? ? ? -5.283 0.633 1.344 H14 2ZC 33 2ZC H15 H15 H 0 1 N N N ? ? ? -7.526 1.060 0.586 H15 2ZC 34 2ZC H16 H16 H 0 1 N N N ? ? ? -6.614 2.440 0.410 H16 2ZC 35 # 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 2ZC O C DOUB N N 1 2ZC C CA SING N N 2 2ZC N CA SING N N 3 2ZC CA CB SING N N 4 2ZC OG CB SING N N 5 2ZC OG SD SING N N 6 2ZC SD OD2 DOUB N N 7 2ZC SD OD1 DOUB N N 8 2ZC C O1 SING N N 9 2ZC N H1 SING N N 10 2ZC N H2 SING N N 11 2ZC CA H4 SING N N 12 2ZC CB H5 SING N N 13 2ZC CB H6 SING N N 14 2ZC O1 H9 SING N N 15 2ZC SD C1 SING N N 16 2ZC C1 C2 SING Y N 17 2ZC C2 C3 DOUB Y N 18 2ZC C3 C4 SING Y N 19 2ZC C4 C5 DOUB Y N 20 2ZC C5 C6 SING Y N 21 2ZC C6 C1 DOUB Y N 22 2ZC C4 C7 SING N N 23 2ZC C7 C8 SING N N 24 2ZC C8 N1 SING N N 25 2ZC C2 H3 SING N N 26 2ZC C3 H7 SING N N 27 2ZC C5 H8 SING N N 28 2ZC C6 H10 SING N N 29 2ZC C7 H11 SING N N 30 2ZC C7 H12 SING N N 31 2ZC C8 H13 SING N N 32 2ZC C8 H14 SING N N 33 2ZC N1 H15 SING N N 34 2ZC N1 H16 SING N N 35 # 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 2ZC SMILES ACDLabs 12.01 "O=C(O)C(N)COS(=O)(=O)c1ccc(cc1)CCN" 2ZC InChI InChI 1.03 "InChI=1S/C11H16N2O5S/c12-6-5-8-1-3-9(4-2-8)19(16,17)18-7-10(13)11(14)15/h1-4,10H,5-7,12-13H2,(H,14,15)/t10-/m0/s1" 2ZC InChIKey InChI 1.03 GYATUUIUJIKHFE-JTQLQIEISA-N 2ZC SMILES_CANONICAL CACTVS 3.385 "NCCc1ccc(cc1)[S](=O)(=O)OC[C@H](N)C(O)=O" 2ZC SMILES CACTVS 3.385 "NCCc1ccc(cc1)[S](=O)(=O)OC[CH](N)C(O)=O" 2ZC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN)S(=O)(=O)OC[C@@H](C(=O)O)N" 2ZC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN)S(=O)(=O)OCC(C(=O)O)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 2ZC "SYSTEMATIC NAME" ACDLabs 12.01 "O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine" 2ZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[4-(2-azanylethyl)phenyl]sulfonyloxy-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 2ZC "Create component" 2014-05-01 RCSB 2ZC "Initial release" 2014-05-14 RCSB #