data_8GH # _chem_comp.id 8GH _chem_comp.name "4-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-06 _chem_comp.pdbx_modified_date 2017-12-22 _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 313.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8GH _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 5N1R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8GH C2 C1 C 0 1 Y N N -3.699 2.103 15.550 2.938 0.989 0.660 C2 8GH 1 8GH C3 C2 C 0 1 Y N N -3.058 3.168 14.930 1.579 0.862 0.863 C3 8GH 2 8GH C4 C3 C 0 1 Y N N -3.735 4.332 14.589 0.887 -0.202 0.286 C4 8GH 3 8GH C5 C4 C 0 1 Y N N -5.122 4.375 14.840 1.573 -1.130 -0.495 C5 8GH 4 8GH C6 C5 C 0 1 Y N N -5.776 3.303 15.446 2.932 -0.993 -0.691 C6 8GH 5 8GH C17 C6 C 0 1 Y N N -2.279 10.184 11.716 -6.444 -0.560 -0.747 C17 8GH 6 8GH C16 C7 C 0 1 Y N N -2.777 11.452 11.883 -6.864 0.425 -1.574 C16 8GH 7 8GH C1 C8 C 0 1 Y N N -5.057 2.173 15.822 3.614 0.064 -0.116 C1 8GH 8 8GH C7 C9 C 0 1 Y N N -2.960 5.488 14.101 -0.574 -0.345 0.501 C7 8GH 9 8GH C8 C10 C 0 1 Y N N -3.091 6.738 14.681 -1.260 0.584 1.281 C8 8GH 10 8GH C9 C11 C 0 1 Y N N -2.285 7.790 14.279 -2.619 0.447 1.478 C9 8GH 11 8GH C10 C12 C 0 1 Y N N -1.336 7.618 13.281 -3.300 -0.611 0.904 C10 8GH 12 8GH C11 C13 C 0 1 Y N N -1.197 6.365 12.707 -2.624 -1.536 0.128 C11 8GH 13 8GH C12 C14 C 0 1 Y N N -1.985 5.311 13.125 -1.266 -1.405 -0.081 C12 8GH 14 8GH C13 C15 C 0 1 N N N -0.485 8.792 12.833 -4.784 -0.757 1.123 C13 8GH 15 8GH C15 C16 C 0 1 Y N N -2.089 11.961 12.986 -6.159 1.589 -1.251 C15 8GH 16 8GH S1 S1 S 0 1 N N N -5.857 0.851 16.727 5.347 0.237 -0.377 S1 8GH 17 8GH N13 N1 N 0 1 Y N N -1.343 9.996 12.676 -5.506 -0.038 0.071 N13 8GH 18 8GH N14 N2 N 0 1 Y N N -1.223 11.081 13.490 -5.345 1.312 -0.265 N14 8GH 19 8GH O18 O1 O 0 1 N N N -5.420 -0.487 16.132 5.643 -0.456 -1.581 O18 8GH 20 8GH O19 O2 O 0 1 N N N -5.486 1.010 18.114 5.648 1.612 -0.178 O19 8GH 21 8GH N20 N3 N 0 1 N N N -7.338 1.048 16.522 6.111 -0.589 0.839 N20 8GH 22 8GH H1 H1 H 0 1 N N N -3.139 1.220 15.820 3.474 1.815 1.103 H1 8GH 23 8GH H2 H2 H 0 1 N N N -2.004 3.089 14.707 1.052 1.584 1.469 H2 8GH 24 8GH H3 H3 H 0 1 N N N -5.686 5.252 14.559 1.042 -1.956 -0.944 H3 8GH 25 8GH H4 H4 H 0 1 N N N -6.840 3.350 15.623 3.465 -1.712 -1.296 H4 8GH 26 8GH H5 H5 H 0 1 N N N -2.577 9.471 10.962 -6.799 -1.580 -0.739 H5 8GH 27 8GH H6 H6 H 0 1 N N N -3.534 11.947 11.292 -7.612 0.329 -2.348 H6 8GH 28 8GH H7 H7 H 0 1 N N N -3.829 6.894 15.454 -0.729 1.410 1.731 H7 8GH 29 8GH H8 H8 H 0 1 N N N -2.396 8.756 14.748 -3.151 1.166 2.083 H8 8GH 30 8GH H9 H9 H 0 1 N N N -0.467 6.211 11.926 -3.162 -2.358 -0.322 H9 8GH 31 8GH H10 H10 H 0 1 N N N -1.842 4.334 12.687 -0.739 -2.127 -0.686 H10 8GH 32 8GH H11 H11 H 0 1 N N N -0.009 8.553 11.871 -5.054 -1.813 1.093 H11 8GH 33 8GH H12 H12 H 0 1 N N N 0.291 8.991 13.587 -5.050 -0.342 2.095 H12 8GH 34 8GH H13 H13 H 0 1 N N N -2.241 12.953 13.385 -6.267 2.549 -1.732 H13 8GH 35 8GH H14 H14 H 0 1 N N N -7.840 0.333 17.008 5.589 -1.047 1.516 H14 8GH 36 8GH H15 H15 H 0 1 N N N -7.607 1.944 16.876 7.080 -0.614 0.873 H15 8GH 37 # 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 8GH C17 C16 DOUB Y N 1 8GH C17 N13 SING Y N 2 8GH C16 C15 SING Y N 3 8GH N13 C13 SING N N 4 8GH N13 N14 SING Y N 5 8GH C11 C12 DOUB Y N 6 8GH C11 C10 SING Y N 7 8GH C13 C10 SING N N 8 8GH C15 N14 DOUB Y N 9 8GH C12 C7 SING Y N 10 8GH C10 C9 DOUB Y N 11 8GH C7 C4 SING N N 12 8GH C7 C8 DOUB Y N 13 8GH C9 C8 SING Y N 14 8GH C4 C5 DOUB Y N 15 8GH C4 C3 SING Y N 16 8GH C5 C6 SING Y N 17 8GH C3 C2 DOUB Y N 18 8GH C6 C1 DOUB Y N 19 8GH C2 C1 SING Y N 20 8GH C1 S1 SING N N 21 8GH O18 S1 DOUB N N 22 8GH N20 S1 SING N N 23 8GH S1 O19 DOUB N N 24 8GH C2 H1 SING N N 25 8GH C3 H2 SING N N 26 8GH C5 H3 SING N N 27 8GH C6 H4 SING N N 28 8GH C17 H5 SING N N 29 8GH C16 H6 SING N N 30 8GH C8 H7 SING N N 31 8GH C9 H8 SING N N 32 8GH C11 H9 SING N N 33 8GH C12 H10 SING N N 34 8GH C13 H11 SING N N 35 8GH C13 H12 SING N N 36 8GH C15 H13 SING N N 37 8GH N20 H14 SING N N 38 8GH N20 H15 SING N N 39 # 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 8GH InChI InChI 1.03 "InChI=1S/C16H15N3O2S/c17-22(20,21)16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-19-11-1-10-18-19/h1-11H,12H2,(H2,17,20,21)" 8GH InChIKey InChI 1.03 ISHVKZQPCLEIEP-UHFFFAOYSA-N 8GH SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(Cn3cccn3)cc2" 8GH SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(Cn3cccn3)cc2" 8GH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)c3ccc(cc3)S(=O)(=O)N" 8GH SMILES "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)c3ccc(cc3)S(=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 8GH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8GH "Create component" 2017-02-06 EBI 8GH "Initial release" 2017-12-27 RCSB #