data_SBN # _chem_comp.id SBN _chem_comp.name "2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 286.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JLQ _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 SBN C1 C1 C 0 1 Y N N -3.901 -33.584 22.533 -0.049 -1.361 -3.781 C1 SBN 1 SBN C2 C2 C 0 1 Y N N -2.899 -34.304 21.825 0.969 -0.860 -2.981 C2 SBN 2 SBN C3 C3 C 0 1 Y N N -2.040 -35.221 22.531 0.651 -0.066 -1.867 C3 SBN 3 SBN C4 C4 C 0 1 Y N N -2.177 -35.435 23.975 -0.687 0.202 -1.572 C4 SBN 4 SBN C5 C5 C 0 1 Y N N -3.210 -34.677 24.629 -1.684 -0.303 -2.378 C5 SBN 5 SBN C6 C6 C 0 1 Y N N -4.055 -33.771 23.924 -1.367 -1.082 -3.479 C6 SBN 6 SBN S S S 0 1 N N N -1.212 -36.552 24.893 -1.100 1.192 -0.174 S SBN 7 SBN O1 O1 O 0 1 N N N -1.820 -36.746 26.219 -2.515 1.131 -0.062 O1 SBN 8 SBN O2 O2 O 0 1 N N N -0.997 -37.788 24.138 -0.336 2.384 -0.306 O2 SBN 9 SBN C7 C7 C 0 1 Y N N 0.283 -35.750 25.155 -0.470 0.376 1.254 C7 SBN 10 SBN C8 C8 C 0 1 Y N N 0.340 -34.614 26.045 -1.255 -0.541 1.927 C8 SBN 11 SBN C9 C9 C 0 1 Y N N 1.555 -33.905 26.248 -0.763 -1.177 3.052 C9 SBN 12 SBN C10 C10 C 0 1 Y N N 2.735 -34.331 25.561 0.516 -0.904 3.496 C10 SBN 13 SBN C11 C11 C 0 1 Y N N 2.712 -35.466 24.679 1.302 0.009 2.820 C11 SBN 14 SBN C12 C12 C 0 1 Y N N 1.472 -36.159 24.493 0.809 0.650 1.698 C12 SBN 15 SBN N2 N2 N 0 1 N N N -0.234 -36.491 21.201 2.517 0.870 -0.373 N2 SBN 16 SBN C13 C13 C 0 1 N N N -1.037 -35.925 21.791 1.691 0.455 -1.034 C13 SBN 17 SBN N1 N1 N 0 1 N N N -2.778 -34.126 20.412 2.297 -1.140 -3.283 N1 SBN 18 SBN C14 C14 C 0 1 N N N 1.571 -32.700 27.198 -1.620 -2.174 3.789 C14 SBN 19 SBN C15 C15 C 0 1 N N N 3.978 -35.950 23.969 2.698 0.308 3.305 C15 SBN 20 SBN H1 H1 H 0 1 N N N -4.561 -32.878 22.001 0.190 -1.969 -4.640 H1 SBN 21 SBN H5 H5 H 0 1 N N N -3.360 -34.795 25.715 -2.718 -0.091 -2.150 H5 SBN 22 SBN H6 H6 H 0 1 N N N -4.837 -33.208 24.461 -2.155 -1.474 -4.104 H6 SBN 23 SBN H8 H8 H 0 1 N N N -0.564 -34.280 26.581 -2.255 -0.754 1.580 H8 SBN 24 SBN H10 H10 H 0 1 N N N 3.676 -33.776 25.713 0.902 -1.404 4.372 H10 SBN 25 SBN H12 H12 H 0 1 N N N 1.431 -37.032 23.820 1.423 1.364 1.170 H12 SBN 26 SBN HN11 1HN1 H 0 0 N N N -2.059 -34.642 19.904 2.514 -1.685 -4.055 HN11 SBN 27 SBN HN12 2HN1 H 0 0 N N N -2.665 -33.131 20.216 3.006 -0.789 -2.723 HN12 SBN 28 SBN H141 1H14 H 0 0 N N N 2.524 -32.143 27.357 -2.194 -1.659 4.560 H141 SBN 29 SBN H142 2H14 H 0 0 N N N 0.786 -31.978 26.872 -2.302 -2.655 3.088 H142 SBN 30 SBN H143 3H14 H 0 0 N N N 1.175 -33.021 28.189 -0.983 -2.928 4.252 H143 SBN 31 SBN H151 1H15 H 0 0 N N N 3.960 -36.830 23.284 3.401 -0.374 2.829 H151 SBN 32 SBN H152 2H15 H 0 0 N N N 4.408 -35.087 23.408 2.959 1.335 3.050 H152 SBN 33 SBN H153 3H15 H 0 0 N N N 4.758 -36.133 24.744 2.742 0.179 4.386 H153 SBN 34 # 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 SBN C1 C2 DOUB Y N 1 SBN C1 C6 SING Y N 2 SBN C1 H1 SING N N 3 SBN C2 C3 SING Y N 4 SBN C2 N1 SING N N 5 SBN C3 C4 DOUB Y N 6 SBN C3 C13 SING N N 7 SBN C4 C5 SING Y N 8 SBN C4 S SING N N 9 SBN C5 C6 DOUB Y N 10 SBN C5 H5 SING N N 11 SBN C6 H6 SING N N 12 SBN S O1 DOUB N N 13 SBN S O2 DOUB N N 14 SBN S C7 SING N N 15 SBN C7 C8 DOUB Y N 16 SBN C7 C12 SING Y N 17 SBN C8 C9 SING Y N 18 SBN C8 H8 SING N N 19 SBN C9 C10 DOUB Y N 20 SBN C9 C14 SING N N 21 SBN C10 C11 SING Y N 22 SBN C10 H10 SING N N 23 SBN C11 C12 DOUB Y N 24 SBN C11 C15 SING N N 25 SBN C12 H12 SING N N 26 SBN N2 C13 TRIP N N 27 SBN N1 HN11 SING N N 28 SBN N1 HN12 SING N N 29 SBN C14 H141 SING N N 30 SBN C14 H142 SING N N 31 SBN C14 H143 SING N N 32 SBN C15 H151 SING N N 33 SBN C15 H152 SING N N 34 SBN C15 H153 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 SBN SMILES ACDLabs 10.04 "N#Cc1c(cccc1N)S(=O)(=O)c2cc(cc(c2)C)C" SBN SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N" SBN SMILES CACTVS 3.341 "Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N" SBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C" SBN SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C" SBN InChI InChI 1.03 "InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3" SBN InChIKey InChI 1.03 SWGDXLAZBZDUBR-UHFFFAOYSA-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 SBN "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-[(3,5-dimethylphenyl)sulfonyl]benzonitrile" SBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-(3,5-dimethylphenyl)sulfonyl-benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBN "Create component" 2001-07-19 RCSB SBN "Modify descriptor" 2011-06-04 RCSB #