data_P5U # _chem_comp.id P5U _chem_comp.name "O-[(4-cyanophenyl)sulfonyl]-L-serine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 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 2018-06-28 _chem_comp.pdbx_modified_date 2019-06-28 _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 270.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5U _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 6DWQ _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 P5U N N1 N 0 1 N N N 38.790 -18.747 1.318 4.018 -0.416 -0.866 N P5U 1 P5U CA C1 C 0 1 N N S 38.360 -18.646 2.712 2.927 0.557 -0.720 CA P5U 2 P5U C C2 C 0 1 N N N 37.282 -17.536 2.780 3.453 1.806 -0.063 C P5U 3 P5U O O1 O 0 1 N N N 36.590 -17.460 3.824 4.481 1.769 0.571 O P5U 4 P5U CB C3 C 0 1 N N N 39.609 -18.717 3.590 1.818 -0.046 0.144 CB P5U 5 P5U C03 C4 C 0 1 Y N N 42.605 -19.914 2.890 -1.299 -0.804 0.125 C03 P5U 6 P5U C04 C5 C 0 1 Y N N 41.903 -20.799 2.083 -1.510 0.178 1.076 C04 P5U 7 P5U C05 C6 C 0 1 Y N N 42.246 -22.131 2.065 -2.618 0.996 0.994 C05 P5U 8 P5U C06 C7 C 0 1 Y N N 43.287 -22.596 2.832 -3.527 0.830 -0.053 C06 P5U 9 P5U C07 C8 C 0 1 N N N 43.611 -24.085 2.737 -4.680 1.676 -0.145 C07 P5U 10 P5U C09 C9 C 0 1 Y N N 43.991 -21.727 3.658 -3.309 -0.163 -1.009 C09 P5U 11 P5U C10 C10 C 0 1 Y N N 43.649 -20.377 3.691 -2.193 -0.970 -0.918 C10 P5U 12 P5U N08 N2 N 0 1 N N N 43.818 -25.196 2.628 -5.594 2.346 -0.218 N08 P5U 13 P5U O01 O2 O 0 1 N N N 41.786 -17.800 1.515 -0.196 -3.032 -0.476 O01 P5U 14 P5U O11 O3 O 0 1 N N N 40.600 -17.749 3.528 1.240 -1.163 -0.535 O11 P5U 15 P5U O18 O4 O 0 1 N N N 43.111 -17.206 3.469 0.512 -1.839 1.603 O18 P5U 16 P5U S02 S1 S 0 1 N N N 42.082 -18.166 2.928 0.119 -1.844 0.238 S02 P5U 17 P5U H1 H1 H 0 1 N N N 39.489 -19.457 1.235 4.734 -0.067 -1.485 H1 P5U 18 P5U H2 H2 H 0 1 N N N 38.006 -18.982 0.744 4.405 -0.662 0.032 H2 P5U 19 P5U HA H4 H 0 1 N N N 37.814 -19.578 2.921 2.527 0.805 -1.704 HA P5U 20 P5U HB3 H6 H 0 1 N N N 39.255 -18.730 4.631 2.237 -0.375 1.095 HB3 P5U 21 P5U HB2 H7 H 0 1 N N N 40.097 -19.675 3.356 1.050 0.706 0.326 HB2 P5U 22 P5U H171 H8 H 0 0 N N N 41.089 -20.442 1.470 -0.806 0.305 1.885 H171 P5U 23 P5U H181 H9 H 0 0 N N N 41.692 -22.818 1.442 -2.781 1.762 1.737 H181 P5U 24 P5U H041 H10 H 0 0 N N N 44.799 -22.097 4.271 -4.008 -0.297 -1.821 H041 P5U 25 P5U H051 H11 H 0 0 N N N 44.188 -19.694 4.331 -2.020 -1.736 -1.659 H051 P5U 26 P5U OXT OXT O 0 1 N N N 37.042 -16.803 1.688 2.780 2.961 -0.180 OXT P5U 27 P5U H3 H3 H 0 1 N N N 36.290 -16.243 1.841 3.156 3.736 0.259 H3 P5U 28 # # 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 P5U N CA SING N N 1 P5U O01 S02 DOUB N N 2 P5U C05 C04 DOUB Y N 3 P5U C05 C06 SING Y N 4 P5U C04 C03 SING Y N 5 P5U N08 C07 TRIP N N 6 P5U CA C SING N N 7 P5U CA CB SING N N 8 P5U C07 C06 SING N N 9 P5U C O DOUB N N 10 P5U C06 C09 DOUB Y N 11 P5U C03 S02 SING N N 12 P5U C03 C10 DOUB Y N 13 P5U S02 O18 DOUB N N 14 P5U S02 O11 SING N N 15 P5U O11 CB SING N N 16 P5U C09 C10 SING Y N 17 P5U N H1 SING N N 18 P5U N H2 SING N N 19 P5U CA HA SING N N 20 P5U CB HB3 SING N N 21 P5U CB HB2 SING N N 22 P5U C04 H171 SING N N 23 P5U C05 H181 SING N N 24 P5U C09 H041 SING N N 25 P5U C10 H051 SING N N 26 P5U C OXT SING N N 27 P5U OXT H3 SING N N 28 # # 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 P5U SMILES ACDLabs 12.01 "NC(C(=O)O)COS(c1ccc(cc1)C#N)(=O)=O" P5U InChI InChI 1.03 "InChI=1S/C10H10N2O5S/c11-5-7-1-3-8(4-2-7)18(15,16)17-6-9(12)10(13)14/h1-4,9H,6,12H2,(H,13,14)/t9-/m0/s1" P5U InChIKey InChI 1.03 BGAKRHOBIFFXJD-VIFPVBQESA-N P5U SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CO[S](=O)(=O)c1ccc(cc1)C#N)C(O)=O" P5U SMILES CACTVS 3.385 "N[CH](CO[S](=O)(=O)c1ccc(cc1)C#N)C(O)=O" P5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)S(=O)(=O)OC[C@@H](C(=O)O)N" P5U SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)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 P5U "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(4-cyanophenyl)sulfonyl]-L-serine" P5U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-(4-cyanophenyl)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 P5U "Create component" 2018-06-28 RCSB P5U "Initial release" 2019-07-03 RCSB ##