data_EYC # _chem_comp.id EYC _chem_comp.name ;2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid} ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 Cl2 N2 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-07 _chem_comp.pdbx_modified_date 2016-03-25 _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 521.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYC _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 5CBN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EYC O01 O1 O 0 1 N N N -0.476 -14.340 -35.133 6.432 0.234 0.663 O01 EYC 1 EYC C02 C1 C 0 1 N N N -1.410 -14.900 -35.603 6.803 1.199 0.027 C02 EYC 2 EYC C03 C2 C 0 1 N N N -2.822 -14.649 -35.076 8.274 1.419 -0.217 C03 EYC 3 EYC N05 N1 N 0 1 N N N -1.386 -15.386 -36.958 5.900 2.070 -0.464 N05 EYC 4 EYC C06 C3 C 0 1 Y N N -0.211 -15.692 -37.733 4.533 1.806 -0.336 C06 EYC 5 EYC C07 C4 C 0 1 Y N N 1.107 -15.513 -37.270 3.637 2.857 -0.170 C07 EYC 6 EYC C08 C5 C 0 1 Y N N 2.163 -15.849 -38.120 2.289 2.602 -0.044 C08 EYC 7 EYC C09 C6 C 0 1 Y N N 1.902 -16.355 -39.399 1.823 1.284 -0.082 C09 EYC 8 EYC C10 C7 C 0 1 N N N 3.076 -16.723 -40.302 0.422 1.015 0.049 C10 EYC 9 EYC C27 C8 C 0 1 Y N N 0.581 -16.529 -39.830 2.727 0.231 -0.248 C27 EYC 10 EYC S28 S1 S 0 1 N N N 0.192 -17.263 -41.434 2.145 -1.432 -0.297 S28 EYC 11 EYC O29 O2 O 0 1 N N N 0.920 -18.547 -41.475 1.666 -1.700 -1.717 O29 EYC 12 EYC O30 O3 O 0 1 N N N 0.628 -16.354 -42.489 3.282 -2.260 -0.094 O30 EYC 13 EYC O31 O4 O 0 1 N N N -1.433 -17.564 -41.516 0.992 -1.478 0.531 O31 EYC 14 EYC C32 C9 C 0 1 Y N N -0.471 -16.194 -39.002 4.072 0.495 -0.380 C32 EYC 15 EYC C11 C10 C 0 1 N N N 4.059 -16.921 -40.925 -0.726 0.793 0.156 C11 EYC 16 EYC C12 C11 C 0 1 Y N N 5.397 -17.038 -41.638 -2.126 0.524 0.287 C12 EYC 17 EYC C13 C12 C 0 1 Y N N 5.478 -16.502 -42.918 -3.031 1.577 0.447 C13 EYC 18 EYC C14 C13 C 0 1 Y N N 6.690 -16.544 -43.600 -4.378 1.314 0.567 C14 EYC 19 EYC C15 C14 C 0 1 Y N N 7.813 -17.123 -43.005 -4.837 0.002 0.529 C15 EYC 20 EYC N16 N2 N 0 1 N N N 9.076 -17.110 -43.703 -6.205 -0.261 0.650 N16 EYC 21 EYC C17 C15 C 0 1 N N N 9.145 -17.464 -45.098 -7.105 0.609 0.150 C17 EYC 22 EYC O18 O5 O 0 1 N N N 8.208 -17.921 -45.666 -6.731 1.570 -0.487 O18 EYC 23 EYC C19 C16 C 0 1 N N N 10.467 -17.222 -45.813 -8.578 0.386 0.382 C19 EYC 24 EYC C21 C17 C 0 1 Y N N 7.739 -17.652 -41.723 -3.941 -1.048 0.370 C21 EYC 25 EYC C22 C18 C 0 1 Y N N 6.532 -17.608 -41.048 -2.592 -0.794 0.249 C22 EYC 26 EYC S23 S2 S 0 1 N N N 6.519 -18.293 -39.377 -1.458 -2.126 0.041 S23 EYC 27 EYC O24 O6 O 0 1 N N N 5.414 -19.250 -39.280 -0.943 -2.420 1.332 O24 EYC 28 EYC O25 O7 O 0 1 N N N 6.314 -17.206 -38.423 -2.266 -3.342 -0.388 O25 EYC 29 EYC O26 O8 O 0 1 N N N 7.971 -19.001 -39.129 -0.634 -1.782 -1.065 O26 EYC 30 EYC H1 H1 H 0 1 N N N -3.406 -15.581 -35.106 8.466 1.426 -1.290 H1 EYC 31 EYC H2 H2 H 0 1 N N N -2.777 -14.277 -34.042 8.574 2.375 0.212 H2 EYC 32 EYC H4 H4 H 0 1 N N N -2.270 -15.524 -37.404 6.198 2.879 -0.907 H4 EYC 33 EYC H5 H5 H 0 1 N N N 1.297 -15.125 -36.280 3.998 3.874 -0.141 H5 EYC 34 EYC H6 H6 H 0 1 N N N 3.183 -15.718 -37.790 1.594 3.418 0.085 H6 EYC 35 EYC H7 H7 H 0 1 N N N -1.489 -16.321 -39.338 4.772 -0.318 -0.509 H7 EYC 36 EYC H8 H8 H 0 1 N N N 4.608 -16.057 -43.379 -2.674 2.596 0.478 H8 EYC 37 EYC H9 H9 H 0 1 N N N 6.763 -16.127 -44.594 -5.077 2.127 0.692 H9 EYC 38 EYC H10 H10 H 0 1 N N N 9.910 -16.853 -43.215 -6.506 -1.069 1.095 H10 EYC 39 EYC H11 H11 H 0 1 N N N 11.264 -17.056 -45.073 -8.872 -0.573 -0.045 H11 EYC 40 EYC H12 H12 H 0 1 N N N 10.719 -18.095 -46.433 -8.780 0.384 1.453 H12 EYC 41 EYC H14 H14 H 0 1 N N N 8.610 -18.091 -41.260 -4.302 -2.066 0.340 H14 EYC 42 EYC CL1 CL1 CL 0 0 N N N 10.298 -15.793 -46.837 -9.517 1.708 -0.405 CL1 EYC 43 EYC CL2 CL2 CL 0 0 N N N -3.573 -13.422 -36.135 9.217 0.090 0.554 CL2 EYC 44 EYC H3 H3 H 0 1 N N N 1.543 -18.536 -42.192 1.323 -2.593 -1.854 H3 EYC 45 EYC H13 H13 H 0 1 N N N 5.507 -17.353 -37.944 -1.734 -4.137 -0.531 H13 EYC 46 # 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 EYC C19 C17 SING N N 1 EYC O18 C17 DOUB N N 2 EYC C17 N16 SING N N 3 EYC N16 C15 SING N N 4 EYC C14 C15 DOUB Y N 5 EYC C14 C13 SING Y N 6 EYC C15 C21 SING Y N 7 EYC C13 C12 DOUB Y N 8 EYC O30 S28 DOUB N N 9 EYC C21 C22 DOUB Y N 10 EYC C12 C22 SING Y N 11 EYC C12 C11 SING N N 12 EYC O31 S28 DOUB N N 13 EYC O29 S28 SING N N 14 EYC S28 C27 SING N N 15 EYC C22 S23 SING N N 16 EYC C11 C10 TRIP N N 17 EYC C10 C09 SING N N 18 EYC C27 C09 DOUB Y N 19 EYC C27 C32 SING Y N 20 EYC C09 C08 SING Y N 21 EYC S23 O24 DOUB N N 22 EYC S23 O26 DOUB N N 23 EYC S23 O25 SING N N 24 EYC C32 C06 DOUB Y N 25 EYC C08 C07 DOUB Y N 26 EYC C06 C07 SING Y N 27 EYC C06 N05 SING N N 28 EYC N05 C02 SING N N 29 EYC C02 O01 DOUB N N 30 EYC C02 C03 SING N N 31 EYC C03 H1 SING N N 32 EYC C03 H2 SING N N 33 EYC N05 H4 SING N N 34 EYC C07 H5 SING N N 35 EYC C08 H6 SING N N 36 EYC C32 H7 SING N N 37 EYC C13 H8 SING N N 38 EYC C14 H9 SING N N 39 EYC N16 H10 SING N N 40 EYC C19 H11 SING N N 41 EYC C19 H12 SING N N 42 EYC C21 H14 SING N N 43 EYC C19 CL1 SING N N 44 EYC C03 CL2 SING N N 45 EYC O29 H3 SING N N 46 EYC O25 H13 SING N N 47 # 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 EYC SMILES ACDLabs 12.01 "O=C(CCl)Nc2ccc(C#Cc1c(cc(cc1)NC(=O)CCl)S(=O)(=O)O)c(c2)S(O)(=O)=O" EYC InChI InChI 1.03 "InChI=1S/C18H14Cl2N2O8S2/c19-9-17(23)21-13-5-3-11(15(7-13)31(25,26)27)1-2-12-4-6-14(22-18(24)10-20)8-16(12)32(28,29)30/h3-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)" EYC InChIKey InChI 1.03 KKVZAHKPXRPKDH-UHFFFAOYSA-N EYC SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O" EYC SMILES CACTVS 3.385 "O[S](=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O" EYC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc(cc2S(=O)(=O)O)NC(=O)CCl" EYC SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc(cc2S(=O)(=O)O)NC(=O)CCl" # 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 EYC "SYSTEMATIC NAME" ACDLabs 12.01 ;2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid} ; EYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(2-chloranylethanoylamino)-2-[2-[4-(2-chloranylethanoylamino)-2-sulfo-phenyl]ethynyl]benzenesulfonic 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 EYC "Create component" 2015-07-07 PDBJ EYC "Initial release" 2016-03-30 RCSB #