data_T4D # _chem_comp.id T4D _chem_comp.name "2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 293.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T4D _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 5REU _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 T4D N1 N1 N 0 1 N N N 7.046 -2.426 23.726 0.452 0.333 -0.247 N1 T4D 1 T4D C4 C1 C 0 1 N N N 6.041 -3.443 23.384 1.133 1.290 0.636 C4 T4D 2 T4D C5 C2 C 0 1 N N N 6.636 -4.293 22.294 2.589 1.433 0.174 C5 T4D 3 T4D C6 C3 C 0 1 Y N N 7.802 -3.261 26.173 -2.287 0.342 0.023 C6 T4D 4 T4D C7 C4 C 0 1 Y N N 7.062 -3.857 27.191 -3.092 1.336 0.540 C7 T4D 5 T4D C8 C5 C 0 1 Y N N 7.578 -4.937 27.883 -4.150 1.010 1.372 C8 T4D 6 T4D C10 C6 C 0 1 Y N N 9.560 -4.890 26.542 -3.612 -1.315 1.175 C10 T4D 7 T4D N N2 N 0 1 N N N 6.968 -3.452 21.141 3.163 0.090 0.007 N T4D 8 T4D C C7 C 0 1 N N N 6.878 -2.883 18.765 5.044 0.768 1.463 C T4D 9 T4D O O1 O 0 1 N N N 5.629 -4.619 19.740 4.706 -1.395 0.583 O T4D 10 T4D C1 C8 C 0 1 N N N 6.436 -3.720 19.927 4.293 -0.257 0.653 C1 T4D 11 T4D C11 C9 C 0 1 Y N N 9.054 -3.805 25.835 -2.544 -0.994 0.336 C11 T4D 12 T4D C12 C10 C 0 1 N N N 9.845 -3.225 24.781 -1.715 -2.031 -0.202 C12 T4D 13 T4D C2 C11 C 0 1 N N N 7.875 -2.346 21.481 2.481 -0.866 -0.876 C2 T4D 14 T4D C3 C12 C 0 1 N N N 7.312 -1.514 22.606 1.026 -1.009 -0.414 C3 T4D 15 T4D C9 C13 C 0 1 Y N N 8.815 -5.448 27.563 -4.407 -0.311 1.690 C9 T4D 16 T4D N2 N3 N 0 1 N N N 10.474 -2.664 24.003 -1.058 -2.853 -0.629 N2 T4D 17 T4D O1 O2 O 0 1 N N N 8.075 -0.824 25.308 -0.931 2.176 -1.133 O1 T4D 18 T4D O2 O3 O 0 1 N N N 5.788 -1.674 25.723 -1.040 -0.097 -2.165 O2 T4D 19 T4D S S1 S 0 1 N N N 7.127 -1.892 25.274 -0.941 0.758 -1.035 S T4D 20 T4D H6 H1 H 0 1 N N N 5.813 -4.061 24.265 0.635 2.258 0.581 H6 T4D 21 T4D H7 H2 H 0 1 N N N 5.120 -2.960 23.027 1.110 0.922 1.662 H7 T4D 22 T4D H8 H3 H 0 1 N N N 7.549 -4.780 22.667 2.620 1.965 -0.777 H8 T4D 23 T4D H9 H4 H 0 1 N N N 5.909 -5.060 21.990 3.158 1.984 0.923 H9 T4D 24 T4D H10 H5 H 0 1 N N N 6.083 -3.475 27.440 -2.897 2.369 0.296 H10 T4D 25 T4D H11 H6 H 0 1 N N N 7.005 -5.384 28.682 -4.777 1.792 1.774 H11 T4D 26 T4D H13 H7 H 0 1 N N N 10.530 -5.294 26.294 -3.814 -2.346 1.424 H13 T4D 27 T4D H H8 H 0 1 N N N 6.373 -3.228 17.851 4.612 0.830 2.461 H T4D 28 T4D H14 H9 H 0 1 N N N 6.619 -1.830 18.952 6.092 0.475 1.538 H14 T4D 29 T4D H1 H10 H 0 1 N N N 7.967 -2.976 18.640 4.973 1.740 0.974 H1 T4D 30 T4D H2 H11 H 0 1 N N N 8.847 -2.759 21.790 2.505 -0.498 -1.902 H2 T4D 31 T4D H3 H12 H 0 1 N N N 8.013 -1.708 20.595 2.981 -1.833 -0.823 H3 T4D 32 T4D H4 H13 H 0 1 N N N 8.040 -0.747 22.909 0.995 -1.541 0.537 H4 T4D 33 T4D H5 H14 H 0 1 N N N 6.379 -1.028 22.285 0.457 -1.560 -1.163 H5 T4D 34 T4D H12 H15 H 0 1 N N N 9.206 -6.291 28.114 -5.234 -0.558 2.339 H12 T4D 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 T4D C1 C SING N N 1 T4D C1 O DOUB N N 2 T4D N C1 SING N N 3 T4D C2 N SING N N 4 T4D C3 C2 SING N N 5 T4D N1 C3 SING N N 6 T4D N1 C4 SING N N 7 T4D C4 C5 SING N N 8 T4D C5 N SING N N 9 T4D S N1 SING N N 10 T4D S O1 DOUB N N 11 T4D S O2 DOUB N N 12 T4D C6 S SING N N 13 T4D C7 C6 DOUB Y N 14 T4D C8 C7 SING Y N 15 T4D C9 C8 DOUB Y N 16 T4D C10 C9 SING Y N 17 T4D C11 C10 DOUB Y N 18 T4D C11 C6 SING Y N 19 T4D C12 C11 SING N N 20 T4D N2 C12 TRIP N N 21 T4D C4 H6 SING N N 22 T4D C4 H7 SING N N 23 T4D C5 H8 SING N N 24 T4D C5 H9 SING N N 25 T4D C7 H10 SING N N 26 T4D C8 H11 SING N N 27 T4D C10 H13 SING N N 28 T4D C H SING N N 29 T4D C H14 SING N N 30 T4D C H1 SING N N 31 T4D C2 H2 SING N N 32 T4D C2 H3 SING N N 33 T4D C3 H4 SING N N 34 T4D C3 H5 SING N N 35 T4D C9 H12 SING N N 36 # # 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 T4D SMILES ACDLabs 12.01 "N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O" T4D InChI InChI 1.03 "InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3" T4D InChIKey InChI 1.03 GOCXXCRVJCAULM-UHFFFAOYSA-N T4D SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N" T4D SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N" T4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N" T4D SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#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 T4D "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile" T4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-ethanoylpiperazin-1-yl)sulfonylbenzenecarbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T4D "Create component" 2020-03-16 RCSB T4D "Initial release" 2020-03-25 RCSB ##