data_6VY # _chem_comp.id 6VY _chem_comp.name "(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2016-07-07 _chem_comp.pdbx_modified_date 2016-10-07 _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 291.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VY _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 5KQL _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 6VY N01 N1 N 0 1 N N N 3.559 10.732 -1.092 1.564 -0.365 -0.875 N01 6VY 1 6VY C02 C1 C 0 1 N N N 2.655 10.587 0.004 0.453 -0.011 -0.198 C02 6VY 2 6VY O03 O1 O 0 1 N N N 2.128 11.546 0.568 0.547 0.617 0.836 O03 6VY 3 6VY C04 C2 C 0 1 N N S 2.377 9.194 0.453 -0.905 -0.395 -0.725 C04 6VY 4 6VY C05 C3 C 0 1 Y N N 1.219 8.713 -0.293 -1.893 0.698 -0.412 C05 6VY 5 6VY C06 C4 C 0 1 Y N N 0.136 9.525 -0.470 -2.559 1.343 -1.437 C06 6VY 6 6VY C07 C5 C 0 1 Y N N -1.011 9.068 -1.200 -3.466 2.346 -1.150 C07 6VY 7 6VY C08 C6 C 0 1 Y N N -1.048 7.801 -1.728 -3.707 2.705 0.164 C08 6VY 8 6VY C09 C7 C 0 1 Y N N 0.027 6.960 -1.550 -3.042 2.059 1.189 C09 6VY 9 6VY C10 C8 C 0 1 Y N N 1.179 7.421 -0.832 -2.138 1.053 0.902 C10 6VY 10 6VY S11 S1 S 0 1 N N N 2.427 8.898 2.174 -1.444 -1.940 0.059 S11 6VY 11 6VY O12 O2 O 0 1 N N N 3.665 9.486 2.679 -0.437 -2.936 -0.058 O12 6VY 12 6VY O13 O3 O 0 1 N N N 2.377 7.498 2.392 -1.482 -1.618 1.546 O13 6VY 13 6VY O14 O4 O 0 1 N N N 1.225 9.497 2.756 -2.796 -2.223 -0.273 O14 6VY 14 6VY C15 C9 C 0 1 Y N N 3.825 11.971 -1.771 2.818 0.084 -0.446 C15 6VY 15 6VY C16 C10 C 0 1 Y N N 3.547 13.268 -1.262 3.939 -0.717 -0.614 C16 6VY 16 6VY C17 C11 C 0 1 Y N N 3.780 14.382 -2.084 5.175 -0.271 -0.190 C17 6VY 17 6VY C18 C12 C 0 1 Y N N 4.220 14.218 -3.383 5.297 0.973 0.402 C18 6VY 18 6VY C19 C13 C 0 1 Y N N 4.449 12.914 -3.905 4.182 1.774 0.572 C19 6VY 19 6VY C20 C14 C 0 1 Y N N 4.228 11.818 -3.085 2.944 1.336 0.143 C20 6VY 20 6VY H011 H1 H 0 0 N N N 4.040 9.915 -1.409 1.494 -0.935 -1.656 H011 6VY 21 6VY H041 H2 H 0 0 N N N 3.226 8.602 0.081 -0.849 -0.536 -1.805 H041 6VY 22 6VY H061 H3 H 0 0 N N N 0.143 10.522 -0.056 -2.371 1.064 -2.463 H061 6VY 23 6VY H071 H4 H 0 0 N N N -1.855 9.728 -1.336 -3.985 2.851 -1.951 H071 6VY 24 6VY H081 H5 H 0 0 N N N -1.915 7.467 -2.279 -4.414 3.489 0.388 H081 6VY 25 6VY H091 H6 H 0 0 N N N 0.003 5.957 -1.950 -3.230 2.339 2.215 H091 6VY 26 6VY H101 H7 H 0 0 N N N 2.027 6.764 -0.705 -1.621 0.546 1.703 H101 6VY 27 6VY H2 H9 H 0 1 N N N 1.581 7.278 2.861 -1.757 -2.359 2.102 H2 6VY 28 6VY H161 H11 H 0 0 N N N 3.163 13.395 -0.260 3.845 -1.689 -1.076 H161 6VY 29 6VY H171 H12 H 0 0 N N N 3.614 15.376 -1.697 6.048 -0.893 -0.320 H171 6VY 30 6VY H181 H13 H 0 0 N N N 4.391 15.084 -4.006 6.264 1.320 0.733 H181 6VY 31 6VY H191 H14 H 0 0 N N N 4.789 12.781 -4.921 4.280 2.744 1.035 H191 6VY 32 6VY H201 H15 H 0 0 N N N 4.374 10.824 -3.481 2.074 1.963 0.271 H201 6VY 33 # 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 6VY N01 C02 SING N N 1 6VY N01 C15 SING N N 2 6VY C02 O03 DOUB N N 3 6VY C02 C04 SING N N 4 6VY C04 C05 SING N N 5 6VY C04 S11 SING N N 6 6VY C05 C06 DOUB Y N 7 6VY C05 C10 SING Y N 8 6VY C06 C07 SING Y N 9 6VY C07 C08 DOUB Y N 10 6VY C08 C09 SING Y N 11 6VY C09 C10 DOUB Y N 12 6VY S11 O12 DOUB N N 13 6VY S11 O13 SING N N 14 6VY S11 O14 DOUB N N 15 6VY C15 C16 DOUB Y N 16 6VY C15 C20 SING Y N 17 6VY C16 C17 SING Y N 18 6VY C17 C18 DOUB Y N 19 6VY C18 C19 SING Y N 20 6VY C19 C20 DOUB Y N 21 6VY N01 H011 SING N N 22 6VY C04 H041 SING N N 23 6VY C06 H061 SING N N 24 6VY C07 H071 SING N N 25 6VY C08 H081 SING N N 26 6VY C09 H091 SING N N 27 6VY C10 H101 SING N N 28 6VY O13 H2 SING N N 29 6VY C16 H161 SING N N 30 6VY C17 H171 SING N N 31 6VY C18 H181 SING N N 32 6VY C19 H191 SING N N 33 6VY C20 H201 SING N N 34 # 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 6VY InChI InChI 1.03 "InChI=1S/C14H13NO4S/c16-14(15-12-9-5-2-6-10-12)13(20(17,18)19)11-7-3-1-4-8-11/h1-10,13H,(H,15,16)(H,17,18,19)/t13-/m0/s1" 6VY InChIKey InChI 1.03 PCEDFPTYRADALF-ZDUSSCGKSA-N 6VY SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)[C@H](C(=O)Nc1ccccc1)c2ccccc2" 6VY SMILES CACTVS 3.385 "O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2" 6VY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)[C@@H](C(=O)Nc2ccccc2)S(=O)(=O)O" 6VY SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)C(C(=O)Nc2ccccc2)S(=O)(=O)O" # 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 6VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic 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 6VY "Create component" 2016-07-07 RCSB 6VY "Initial release" 2016-10-12 RCSB #