data_4VK # _chem_comp.id 4VK _chem_comp.name "N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-05 _chem_comp.pdbx_modified_date 2016-05-13 _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 353.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VK _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 5BNM _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 4VK C1 C1 C 0 1 Y N N 21.586 -4.373 0.815 -6.316 1.797 -0.459 C1 4VK 1 4VK C2 C2 C 0 1 Y N N 21.406 -3.014 1.027 -5.442 0.830 -0.920 C2 4VK 2 4VK C3 C3 C 0 1 Y N N 20.467 -2.329 0.267 -4.839 -0.038 -0.029 C3 4VK 3 4VK C7 C4 C 0 1 Y N N 19.672 0.367 4.218 -0.109 0.007 0.437 C7 4VK 4 4VK C8 C5 C 0 1 Y N N 18.397 0.764 4.591 0.352 1.265 0.092 C8 4VK 5 4VK C9 C6 C 0 1 Y N N 18.193 1.934 5.300 1.701 1.479 -0.104 C9 4VK 6 4VK C10 C7 C 0 1 Y N N 19.261 2.756 5.664 2.600 0.425 0.047 C10 4VK 7 4VK C11 C8 C 0 1 Y N N 20.547 2.329 5.322 2.131 -0.840 0.395 C11 4VK 8 4VK C12 C9 C 0 1 Y N N 20.747 1.150 4.622 0.779 -1.043 0.588 C12 4VK 9 4VK C13 C10 C 0 1 Y N N 19.029 4.055 6.349 4.052 0.648 -0.162 C13 4VK 10 4VK C14 C11 C 0 1 Y N N 18.017 4.921 5.930 4.522 1.914 -0.505 C14 4VK 11 4VK C15 C12 C 0 1 Y N N 17.768 6.104 6.607 5.874 2.117 -0.699 C15 4VK 12 4VK C16 C13 C 0 1 Y N N 18.518 6.435 7.723 6.761 1.066 -0.553 C16 4VK 13 4VK C19 C14 C 0 1 N N N 20.333 5.936 9.392 7.272 -1.334 -0.057 C19 4VK 14 4VK O1 O1 O 0 1 N N N 19.316 -0.114 -0.440 -3.714 -2.300 0.363 O1 4VK 15 4VK S S1 S 0 1 N N N 20.143 -0.627 0.609 -3.726 -1.271 -0.616 S 4VK 16 4VK O O2 O 0 1 N N N 21.393 0.014 0.891 -4.061 -1.497 -1.979 O 4VK 17 4VK C4 C15 C 0 1 Y N N 19.731 -2.981 -0.715 -5.110 0.061 1.323 C4 4VK 18 4VK C5 C16 C 0 1 Y N N 19.923 -4.342 -0.911 -5.984 1.028 1.784 C5 4VK 19 4VK C C17 C 0 1 Y N N 20.842 -5.038 -0.146 -6.582 1.900 0.894 C 4VK 20 4VK N N1 N 0 1 N N N 19.262 -0.569 1.963 -2.210 -0.604 -0.612 N 4VK 21 4VK C6 C18 C 0 1 N N N 19.860 -0.804 3.286 -1.583 -0.219 0.654 C6 4VK 22 4VK C18 C19 C 0 1 Y N N 19.777 4.416 7.473 4.951 -0.406 -0.011 C18 4VK 23 4VK C17 C20 C 0 1 Y N N 19.526 5.591 8.174 6.300 -0.193 -0.213 C17 4VK 24 4VK O2 O3 O 0 1 N N N 21.596 6.464 9.044 7.722 -1.394 1.298 O2 4VK 25 4VK H1 H1 H 0 1 N N N 22.311 -4.916 1.403 -6.787 2.475 -1.155 H1 4VK 26 4VK H2 H2 H 0 1 N N N 21.989 -2.495 1.774 -5.231 0.753 -1.976 H2 4VK 27 4VK H3 H3 H 0 1 N N N 17.550 0.150 4.324 -0.346 2.081 -0.025 H3 4VK 28 4VK H4 H4 H 0 1 N N N 17.188 2.217 5.577 2.060 2.461 -0.374 H4 4VK 29 4VK H5 H5 H 0 1 N N N 21.399 2.928 5.608 2.823 -1.661 0.513 H5 4VK 30 4VK H6 H6 H 0 1 N N N 21.753 0.835 4.387 0.414 -2.023 0.858 H6 4VK 31 4VK H7 H7 H 0 1 N N N 17.420 4.665 5.067 3.830 2.736 -0.619 H7 4VK 32 4VK H8 H8 H 0 1 N N N 16.989 6.768 6.264 6.239 3.098 -0.965 H8 4VK 33 4VK H9 H9 H 0 1 N N N 18.318 7.357 8.248 7.818 1.229 -0.706 H9 4VK 34 4VK H10 H10 H 0 1 N N N 19.784 6.683 9.984 6.779 -2.270 -0.318 H10 4VK 35 4VK H11 H11 H 0 1 N N N 20.479 5.027 9.993 8.126 -1.176 -0.716 H11 4VK 36 4VK H12 H12 H 0 1 N N N 19.019 -2.436 -1.318 -4.639 -0.617 2.020 H12 4VK 37 4VK H13 H13 H 0 1 N N N 19.351 -4.861 -1.666 -6.195 1.105 2.841 H13 4VK 38 4VK H14 H14 H 0 1 N N N 20.979 -6.098 -0.298 -7.265 2.655 1.254 H14 4VK 39 4VK H15 H15 H 0 1 N N N 18.857 0.345 1.996 -1.738 -0.469 -1.448 H15 4VK 40 4VK H16 H16 H 0 1 N N N 19.389 -1.691 3.734 -1.724 -1.014 1.386 H16 4VK 41 4VK H17 H17 H 0 1 N N N 20.938 -0.985 3.159 -2.040 0.699 1.022 H17 4VK 42 4VK H18 H18 H 0 1 N N N 20.572 3.765 7.806 4.593 -1.388 0.259 H18 4VK 43 4VK H19 H19 H 0 1 N N N 22.081 6.672 9.834 8.352 -2.106 1.472 H19 4VK 44 # 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 4VK C5 C4 DOUB Y N 1 4VK C5 C SING Y N 2 4VK C4 C3 SING Y N 3 4VK O1 S DOUB N N 4 4VK C C1 DOUB Y N 5 4VK C3 S SING N N 6 4VK C3 C2 DOUB Y N 7 4VK S O DOUB N N 8 4VK S N SING N N 9 4VK C1 C2 SING Y N 10 4VK N C6 SING N N 11 4VK C6 C7 SING N N 12 4VK C7 C8 DOUB Y N 13 4VK C7 C12 SING Y N 14 4VK C8 C9 SING Y N 15 4VK C12 C11 DOUB Y N 16 4VK C9 C10 DOUB Y N 17 4VK C11 C10 SING Y N 18 4VK C10 C13 SING N N 19 4VK C14 C13 DOUB Y N 20 4VK C14 C15 SING Y N 21 4VK C13 C18 SING Y N 22 4VK C15 C16 DOUB Y N 23 4VK C18 C17 DOUB Y N 24 4VK C16 C17 SING Y N 25 4VK C17 C19 SING N N 26 4VK O2 C19 SING N N 27 4VK C1 H1 SING N N 28 4VK C2 H2 SING N N 29 4VK C8 H3 SING N N 30 4VK C9 H4 SING N N 31 4VK C11 H5 SING N N 32 4VK C12 H6 SING N N 33 4VK C14 H7 SING N N 34 4VK C15 H8 SING N N 35 4VK C16 H9 SING N N 36 4VK C19 H10 SING N N 37 4VK C19 H11 SING N N 38 4VK C4 H12 SING N N 39 4VK C5 H13 SING N N 40 4VK C H14 SING N N 41 4VK N H15 SING N N 42 4VK C6 H16 SING N N 43 4VK C6 H17 SING N N 44 4VK C18 H18 SING N N 45 4VK O2 H19 SING N N 46 # 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 4VK SMILES ACDLabs 12.01 "c3cc(S(=O)(=O)NCc2ccc(c1cc(ccc1)CO)cc2)ccc3" 4VK InChI InChI 1.03 "InChI=1S/C20H19NO3S/c22-15-17-5-4-6-19(13-17)18-11-9-16(10-12-18)14-21-25(23,24)20-7-2-1-3-8-20/h1-13,21-22H,14-15H2" 4VK InChIKey InChI 1.03 COEMTPKQUSKJIS-UHFFFAOYSA-N 4VK SMILES_CANONICAL CACTVS 3.385 "OCc1cccc(c1)c2ccc(CN[S](=O)(=O)c3ccccc3)cc2" 4VK SMILES CACTVS 3.385 "OCc1cccc(c1)c2ccc(CN[S](=O)(=O)c3ccccc3)cc2" 4VK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)c3cccc(c3)CO" 4VK SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)c3cccc(c3)CO" # 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 4VK "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide" 4VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]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 4VK "Create component" 2015-06-05 RCSB 4VK "Initial release" 2016-05-18 RCSB #