data_UNB # _chem_comp.id UNB _chem_comp.name "N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-08 _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 502.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNB _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 2BDY _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 UNB C1 C1 C 0 1 Y N N 20.773 -15.763 25.197 6.000 -0.287 -0.320 C1 UNB 1 UNB C2 C2 C 0 1 Y N N 19.756 -14.797 25.259 5.220 -0.160 0.842 C2 UNB 2 UNB C3 C3 C 0 1 Y N N 22.082 -15.389 25.567 6.981 0.694 -0.609 C3 UNB 3 UNB C4 C4 C 0 1 Y N N 20.480 -17.090 24.762 5.814 -1.359 -1.209 C4 UNB 4 UNB S5 S5 S 0 1 N N N 18.150 -15.281 24.738 3.989 -1.363 1.220 S5 UNB 5 UNB C6 C6 C 0 1 Y N N 20.051 -13.512 25.651 5.424 0.896 1.678 C6 UNB 6 UNB C7 C7 C 0 1 Y N N 22.346 -14.068 25.988 7.163 1.769 0.277 C7 UNB 7 UNB C8 C8 C 0 1 Y N N 23.097 -16.377 25.503 7.757 0.569 -1.774 C8 UNB 8 UNB C9 C9 C 0 1 Y N N 21.485 -18.005 24.705 6.584 -1.447 -2.328 C9 UNB 9 UNB N10 N10 N 0 1 N N N 18.218 -15.559 23.108 2.856 -1.306 0.014 N10 UNB 10 UNB O11 O11 O 0 1 N N N 17.724 -16.501 25.335 3.334 -0.891 2.389 O11 UNB 11 UNB O12 O12 O 0 1 N N N 17.362 -14.081 24.850 4.630 -2.624 1.088 O12 UNB 12 UNB C13 C13 C 0 1 Y N N 21.350 -13.139 26.020 6.393 1.857 1.396 C13 UNB 13 UNB C14 C14 C 0 1 Y N N 22.784 -17.648 25.076 7.553 -0.486 -2.610 C14 UNB 14 UNB C15 C15 C 0 1 Y N N 18.929 -14.679 22.262 2.039 -0.178 -0.126 C15 UNB 15 UNB C16 C16 C 0 1 Y N N 18.336 -13.495 21.822 0.715 -0.321 -0.538 C16 UNB 16 UNB C17 C17 C 0 1 Y N N 20.239 -14.973 21.850 2.545 1.085 0.145 C17 UNB 17 UNB C18 C18 C 0 1 Y N N 19.035 -12.641 20.982 -0.090 0.798 -0.669 C18 UNB 18 UNB O19 O19 O 0 1 N N N 17.070 -13.193 22.214 0.214 -1.557 -0.805 O19 UNB 19 UNB C20 C20 C 0 1 Y N N 20.953 -14.130 21.019 1.736 2.197 0.006 C20 UNB 20 UNB C21 C21 C 0 1 Y N N 20.337 -12.952 20.570 0.423 2.055 -0.402 C21 UNB 21 UNB C22 C22 C 0 1 N N N 18.356 -11.354 20.511 -1.522 0.648 -1.114 C22 UNB 22 UNB C23 C23 C 0 1 N N N 21.104 -12.031 19.664 -0.454 3.271 -0.552 C23 UNB 23 UNB C24 C24 C 0 1 N N N 17.043 -11.632 19.809 -2.406 0.464 0.092 C24 UNB 24 UNB N25 N25 N 0 1 N N N 16.010 -10.801 20.062 -3.736 0.308 -0.064 N25 UNB 25 UNB O26 O26 O 0 1 N N N 16.933 -12.565 19.039 -1.921 0.455 1.204 O26 UNB 26 UNB C27 C27 C 0 1 N N N 14.697 -10.998 19.451 -4.595 0.129 1.108 C27 UNB 27 UNB C28 C28 C 0 1 Y N N 13.741 -10.888 20.597 -6.027 -0.022 0.663 C28 UNB 28 UNB C29 C29 C 0 1 Y N N 13.200 -9.663 20.956 -6.534 -1.279 0.386 C29 UNB 29 UNB C30 C30 C 0 1 Y N N 13.411 -12.014 21.323 -6.831 1.097 0.539 C30 UNB 30 UNB C31 C31 C 0 1 Y N N 12.339 -9.579 22.038 -7.844 -1.423 -0.022 C31 UNB 31 UNB C32 C32 C 0 1 Y N N 12.543 -11.954 22.394 -8.141 0.967 0.126 C32 UNB 32 UNB C33 C33 C 0 1 Y N N 11.968 -10.718 22.743 -8.658 -0.298 -0.155 C33 UNB 33 UNB C34 C34 C 0 1 N N N 11.029 -10.617 23.879 -10.065 -0.446 -0.592 C34 UNB 34 UNB N35 N35 N 0 1 N N N 10.317 -11.739 24.280 -10.866 0.668 -0.723 N35 UNB 35 UNB N36 N36 N 0 1 N N N 10.850 -9.477 24.498 -10.545 -1.628 -0.854 N36 UNB 36 UNB H4 H4 H 0 1 N N N 19.474 -17.364 24.482 5.066 -2.111 -1.004 H4 UNB 37 UNB H6 H6 H 0 1 N N N 19.263 -12.774 25.675 4.826 0.989 2.572 H6 UNB 38 UNB H7 H7 H 0 1 N N N 23.346 -13.791 26.287 7.910 2.521 0.071 H7 UNB 39 UNB H8 H8 H 0 1 N N N 24.110 -16.134 25.788 8.511 1.307 -2.006 H8 UNB 40 UNB H9 H9 H 0 1 N N N 21.278 -19.011 24.372 6.442 -2.274 -3.008 H9 UNB 41 UNB H10 H10 H 0 1 N N N 18.650 -16.454 22.999 2.757 -2.055 -0.595 H10 UNB 42 UNB H13 H13 H 0 1 N N N 21.560 -12.125 26.327 6.534 2.684 2.075 H13 UNB 43 UNB H14 H14 H 0 1 N N N 23.566 -18.391 25.026 8.150 -0.579 -3.504 H14 UNB 44 UNB H17 H17 H 0 1 N N N 20.703 -15.886 22.193 3.570 1.199 0.464 H17 UNB 45 UNB H19 H19 H 0 1 N N N 17.040 -13.123 23.161 -0.155 -1.893 0.023 H19 UNB 46 UNB H20 H20 H 0 1 N N N 21.963 -14.373 20.722 2.131 3.180 0.217 H20 UNB 47 UNB H221 1H22 H 0 0 N N N 19.027 -10.855 19.796 -1.829 1.542 -1.657 H221 UNB 48 UNB H222 2H22 H 0 0 N N N 18.159 -10.719 21.387 -1.610 -0.221 -1.766 H222 UNB 49 UNB H231 1H23 H 0 0 N N N 20.519 -11.843 18.752 -0.370 3.657 -1.568 H231 UNB 50 UNB H232 2H23 H 0 0 N N N 22.063 -12.497 19.395 -1.490 2.999 -0.350 H232 UNB 51 UNB H233 3H23 H 0 0 N N N 21.291 -11.079 20.182 -0.136 4.037 0.155 H233 UNB 52 UNB H25 H25 H 0 1 N N N 16.147 -10.030 20.684 -4.123 0.315 -0.953 H25 UNB 53 UNB H271 1H27 H 0 0 N N N 14.617 -11.963 18.929 -4.288 -0.765 1.651 H271 UNB 54 UNB H272 2H27 H 0 0 N N N 14.494 -10.234 18.686 -4.507 0.998 1.760 H272 UNB 55 UNB H29 H29 H 0 1 N N N 13.449 -8.776 20.393 -5.903 -2.149 0.489 H29 UNB 56 UNB H30 H30 H 0 1 N N N 13.842 -12.965 21.046 -6.430 2.076 0.757 H30 UNB 57 UNB H31 H31 H 0 1 N N N 11.951 -8.617 22.337 -8.239 -2.404 -0.238 H31 UNB 58 UNB H32 H32 H 0 1 N N N 12.308 -12.845 22.958 -8.767 1.841 0.025 H32 UNB 59 UNB H351 1H35 H 0 0 N N N 10.371 -12.648 23.868 -11.788 0.571 -1.010 H351 UNB 60 UNB H352 2H35 H 0 0 N N N 9.741 -11.477 25.054 -10.509 1.548 -0.528 H352 UNB 61 UNB H36 H36 H 0 1 N N N 11.439 -8.795 24.064 -11.466 -1.724 -1.141 H36 UNB 62 # 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 UNB C1 C2 SING Y N 1 UNB C1 C3 SING Y N 2 UNB C1 C4 DOUB Y N 3 UNB C2 S5 SING N N 4 UNB C2 C6 DOUB Y N 5 UNB C3 C7 SING Y N 6 UNB C3 C8 DOUB Y N 7 UNB C4 C9 SING Y N 8 UNB C4 H4 SING N N 9 UNB S5 N10 SING N N 10 UNB S5 O11 DOUB N N 11 UNB S5 O12 DOUB N N 12 UNB C6 C13 SING Y N 13 UNB C6 H6 SING N N 14 UNB C7 C13 DOUB Y N 15 UNB C7 H7 SING N N 16 UNB C8 C14 SING Y N 17 UNB C8 H8 SING N N 18 UNB C9 C14 DOUB Y N 19 UNB C9 H9 SING N N 20 UNB N10 C15 SING N N 21 UNB N10 H10 SING N N 22 UNB C13 H13 SING N N 23 UNB C14 H14 SING N N 24 UNB C15 C16 SING Y N 25 UNB C15 C17 DOUB Y N 26 UNB C16 C18 DOUB Y N 27 UNB C16 O19 SING N N 28 UNB C17 C20 SING Y N 29 UNB C17 H17 SING N N 30 UNB C18 C21 SING Y N 31 UNB C18 C22 SING N N 32 UNB O19 H19 SING N N 33 UNB C20 C21 DOUB Y N 34 UNB C20 H20 SING N N 35 UNB C21 C23 SING N N 36 UNB C22 C24 SING N N 37 UNB C22 H221 SING N N 38 UNB C22 H222 SING N N 39 UNB C23 H231 SING N N 40 UNB C23 H232 SING N N 41 UNB C23 H233 SING N N 42 UNB C24 N25 SING N N 43 UNB C24 O26 DOUB N N 44 UNB N25 C27 SING N N 45 UNB N25 H25 SING N N 46 UNB C27 C28 SING N N 47 UNB C27 H271 SING N N 48 UNB C27 H272 SING N N 49 UNB C28 C29 SING Y N 50 UNB C28 C30 DOUB Y N 51 UNB C29 C31 DOUB Y N 52 UNB C29 H29 SING N N 53 UNB C30 C32 SING Y N 54 UNB C30 H30 SING N N 55 UNB C31 C33 SING Y N 56 UNB C31 H31 SING N N 57 UNB C32 C33 DOUB Y N 58 UNB C32 H32 SING N N 59 UNB C33 C34 SING N N 60 UNB C34 N35 SING N N 61 UNB C34 N36 DOUB N E 62 UNB N35 H351 SING N N 63 UNB N35 H352 SING N N 64 UNB N36 H36 SING N N 65 # 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 UNB SMILES ACDLabs 10.04 "O=S(=O)(Nc1ccc(c(c1O)CC(=O)NCc2ccc(C(=[N@H])N)cc2)C)c4c3ccccc3ccc4" UNB SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N" UNB SMILES CACTVS 3.341 "Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N" UNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc(cc1)CNC(=O)Cc2c(ccc(c2O)NS(=O)(=O)c3cccc4c3cccc4)C)/N" UNB SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc(cc1)CNC(=O)Cc2c(ccc(c2O)NS(=O)(=O)c3cccc4c3cccc4)C)N" UNB InChI InChI 1.03 "InChI=1S/C27H26N4O4S/c1-17-9-14-23(31-36(34,35)24-8-4-6-19-5-2-3-7-21(19)24)26(33)22(17)15-25(32)30-16-18-10-12-20(13-11-18)27(28)29/h2-14,31,33H,15-16H2,1H3,(H3,28,29)(H,30,32)" UNB InChIKey InChI 1.03 KWJVADNYZMUTJY-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 UNB "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-carbamimidoylbenzyl)-2-{2-hydroxy-6-methyl-3-[(naphthalen-1-ylsulfonyl)amino]phenyl}acetamide" UNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(naphthalen-1-ylsulfonylamino)phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UNB "Create component" 2005-11-08 RCSB UNB "Modify descriptor" 2011-06-04 RCSB #