data_41P # _chem_comp.id 41P _chem_comp.name "2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-15 _chem_comp.pdbx_modified_date 2015-09-25 _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 612.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41P _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 4XMB _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 41P C11 C1 C 0 1 N N N 2.859 -2.935 -21.504 3.062 1.021 -2.587 C11 41P 1 41P C12 C2 C 0 1 N N N 1.697 -3.644 -20.761 3.932 -0.209 -2.616 C12 41P 2 41P C01 C3 C 0 1 N N N 5.063 -1.783 -29.817 8.046 -1.498 2.563 C01 41P 3 41P O02 O1 O 0 1 N N N 5.555 -1.668 -28.506 6.686 -1.431 2.995 O02 41P 4 41P C03 C4 C 0 1 Y N N 4.650 -1.696 -27.392 5.851 -0.628 2.285 C03 41P 5 41P C04 C5 C 0 1 Y N N 4.236 -2.987 -26.822 6.330 0.076 1.189 C04 41P 6 41P C05 C6 C 0 1 Y N N 3.327 -3.024 -25.702 5.479 0.891 0.468 C05 41P 7 41P C06 C7 C 0 1 Y N N 4.178 -0.539 -26.859 4.517 -0.516 2.649 C06 41P 8 41P C07 C8 C 0 1 Y N N 3.258 -0.580 -25.720 3.671 0.301 1.925 C07 41P 9 41P C08 C9 C 0 1 Y N N 2.849 -1.856 -25.167 4.152 1.006 0.837 C08 41P 10 41P S09 S1 S 0 1 N N N 1.709 -1.922 -23.747 3.069 2.047 -0.084 S09 41P 11 41P N10 N1 N 0 1 N N N 2.570 -1.797 -22.359 2.401 1.121 -1.283 N10 41P 12 41P N13 N2 N 0 1 N N N 1.992 -4.767 -19.901 4.642 -0.507 -3.723 N13 41P 13 41P O14 O2 O 0 1 N N N 0.617 -3.275 -20.889 3.994 -0.932 -1.644 O14 41P 14 41P C15 C10 C 0 1 Y N N 3.126 -0.486 -21.984 1.206 0.434 -1.051 C15 41P 15 41P C16 C11 C 0 1 Y N N 4.434 -0.200 -22.389 1.232 -0.882 -0.644 C16 41P 16 41P C17 C12 C 0 1 Y N N 5.032 1.066 -22.052 0.051 -1.580 -0.409 C17 41P 17 41P C18 C13 C 0 1 Y N N 4.322 1.977 -21.326 -1.174 -0.972 -0.578 C18 41P 18 41P N19 N3 N 0 1 N N N 4.947 3.236 -21.039 -2.351 -1.686 -0.338 N19 41P 19 41P C20 C14 C 0 1 N N N 5.907 3.415 -19.947 -2.949 -2.493 -1.404 C20 41P 20 41P C21 C15 C 0 1 N N N 5.646 2.834 -18.644 -2.313 -3.859 -1.417 C21 41P 21 41P N22 N4 N 0 1 N N N 5.359 3.721 -17.502 -2.632 -4.741 -2.385 N22 41P 22 41P O23 O3 O 0 1 N N N 5.672 1.671 -18.499 -1.515 -4.165 -0.557 O23 41P 23 41P S24 S2 S 0 1 N N N 4.588 4.446 -22.078 -3.070 -1.620 1.153 S24 41P 24 41P C25 C16 C 0 1 Y N N 5.549 4.097 -23.570 -4.203 -0.271 1.126 C25 41P 25 41P C26 C17 C 0 1 Y N N 6.786 4.641 -23.719 -5.512 -0.477 0.730 C26 41P 26 41P C27 C18 C 0 1 Y N N 7.527 4.366 -24.852 -6.403 0.579 0.708 C27 41P 27 41P C28 C19 C 0 1 Y N N 7.012 3.523 -25.841 -5.983 1.847 1.083 C28 41P 28 41P O29 O4 O 0 1 N N N 7.751 3.264 -26.947 -6.855 2.888 1.057 O29 41P 29 41P C30 C20 C 0 1 N N N 8.962 2.540 -26.812 -8.192 2.605 0.638 C30 41P 30 41P C31 C21 C 0 1 Y N N 5.773 2.966 -25.692 -4.669 2.051 1.479 C31 41P 31 41P C32 C22 C 0 1 Y N N 5.029 3.236 -24.562 -3.784 0.991 1.505 C32 41P 32 41P O33 O5 O 0 1 N N N 4.863 5.723 -21.527 -3.853 -2.799 1.273 O33 41P 33 41P O34 O6 O 0 1 N N N 3.175 4.546 -22.378 -2.049 -1.267 2.076 O34 41P 34 41P C35 C23 C 0 1 Y N N 2.974 1.695 -20.919 -1.234 0.374 -0.994 C35 41P 35 41P C36 C24 C 0 1 Y N N 2.389 0.452 -21.249 -0.032 1.086 -1.228 C36 41P 36 41P C37 C25 C 0 1 Y N N 1.077 0.166 -20.841 -0.095 2.428 -1.637 C37 41P 37 41P C38 C26 C 0 1 Y N N 0.342 1.114 -20.107 -1.306 3.028 -1.798 C38 41P 38 41P C39 C27 C 0 1 Y N N 0.936 2.382 -19.769 -2.489 2.330 -1.562 C39 41P 39 41P C40 C28 C 0 1 Y N N 2.222 2.665 -20.166 -2.466 1.024 -1.176 C40 41P 40 41P O41 O7 O 0 1 N N N 0.894 -3.152 -23.777 2.007 2.397 0.792 O41 41P 41 41P O42 O8 O 0 1 N N N 0.692 -0.910 -23.851 3.892 3.008 -0.732 O42 41P 42 41P H111 H1 H 0 0 N N N 3.346 -3.694 -22.134 3.678 1.905 -2.750 H111 41P 43 41P H112 H2 H 0 0 N N N 3.566 -2.587 -20.736 2.309 0.952 -3.372 H112 41P 44 41P H013 H3 H 0 0 N N N 5.901 -1.740 -30.529 8.490 -0.503 2.606 H013 41P 45 41P H011 H4 H 0 0 N N N 4.536 -2.742 -29.928 8.602 -2.172 3.214 H011 41P 46 41P H012 H5 H 0 0 N N N 4.366 -0.956 -30.021 8.084 -1.869 1.539 H012 41P 47 41P H041 H6 H 0 0 N N N 4.613 -3.908 -27.242 7.367 -0.013 0.901 H041 41P 48 41P H051 H7 H 0 0 N N N 3.023 -3.973 -25.285 5.852 1.439 -0.385 H051 41P 49 41P H061 H8 H 0 0 N N N 4.481 0.411 -27.275 4.141 -1.067 3.498 H061 41P 50 41P H071 H9 H 0 0 N N N 2.885 0.339 -25.293 2.632 0.389 2.209 H071 41P 51 41P H131 H10 H 0 0 N N N 1.253 -5.230 -19.411 4.593 0.071 -4.500 H131 41P 52 41P H132 H11 H 0 0 N N N 2.935 -5.082 -19.795 5.202 -1.299 -3.741 H132 41P 53 41P H161 H12 H 0 0 N N N 4.996 -0.929 -22.955 2.181 -1.379 -0.506 H161 41P 54 41P H171 H13 H 0 0 N N N 6.038 1.293 -22.373 0.095 -2.611 -0.091 H171 41P 55 41P H201 H14 H 0 0 N N N 6.863 2.997 -20.294 -4.020 -2.592 -1.228 H201 41P 56 41P H202 H15 H 0 0 N N N 6.015 4.499 -19.795 -2.783 -2.006 -2.365 H202 41P 57 41P H221 H16 H 0 0 N N N 5.185 3.331 -16.598 -3.270 -4.497 -3.073 H221 41P 58 41P H222 H17 H 0 0 N N N 5.338 4.712 -17.632 -2.222 -5.621 -2.393 H222 41P 59 41P H261 H18 H 0 0 N N N 7.189 5.287 -22.953 -5.839 -1.464 0.439 H261 41P 60 41P H271 H19 H 0 0 N N N 8.507 4.804 -24.974 -7.425 0.418 0.399 H271 41P 61 41P H301 H20 H 0 0 N N N 9.430 2.420 -27.800 -8.178 2.209 -0.377 H301 41P 62 41P H302 H21 H 0 0 N N N 9.645 3.089 -26.147 -8.634 1.868 1.309 H302 41P 63 41P H303 H22 H 0 0 N N N 8.751 1.549 -26.384 -8.783 3.520 0.664 H303 41P 64 41P H311 H23 H 0 0 N N N 5.377 2.315 -26.458 -4.339 3.037 1.771 H311 41P 65 41P H321 H24 H 0 0 N N N 4.053 2.791 -24.436 -2.761 1.149 1.814 H321 41P 66 41P H371 H25 H 0 0 N N N 0.630 -0.785 -21.091 0.814 2.982 -1.822 H371 41P 67 41P H381 H26 H 0 0 N N N -0.668 0.891 -19.797 -1.351 4.060 -2.112 H381 41P 68 41P H391 H27 H 0 0 N N N 0.372 3.110 -19.204 -3.437 2.828 -1.697 H391 41P 69 41P H401 H28 H 0 0 N N N 2.668 3.615 -19.913 -3.390 0.495 -0.998 H401 41P 70 # 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 41P C01 O02 SING N N 1 41P O02 C03 SING N N 2 41P C03 C06 DOUB Y N 3 41P C03 C04 SING Y N 4 41P O29 C30 SING N N 5 41P O29 C28 SING N N 6 41P C06 C07 SING Y N 7 41P C04 C05 DOUB Y N 8 41P C28 C31 DOUB Y N 9 41P C28 C27 SING Y N 10 41P C07 C08 DOUB Y N 11 41P C05 C08 SING Y N 12 41P C31 C32 SING Y N 13 41P C08 S09 SING N N 14 41P C27 C26 DOUB Y N 15 41P C32 C25 DOUB Y N 16 41P O42 S09 DOUB N N 17 41P O41 S09 DOUB N N 18 41P S09 N10 SING N N 19 41P C26 C25 SING Y N 20 41P C25 S24 SING N N 21 41P C16 C17 DOUB Y N 22 41P C16 C15 SING Y N 23 41P O34 S24 DOUB N N 24 41P N10 C15 SING N N 25 41P N10 C11 SING N N 26 41P S24 O33 DOUB N N 27 41P S24 N19 SING N N 28 41P C17 C18 SING Y N 29 41P C15 C36 DOUB Y N 30 41P C11 C12 SING N N 31 41P C18 N19 SING N N 32 41P C18 C35 DOUB Y N 33 41P C36 C35 SING Y N 34 41P C36 C37 SING Y N 35 41P N19 C20 SING N N 36 41P C35 C40 SING Y N 37 41P O14 C12 DOUB N N 38 41P C37 C38 DOUB Y N 39 41P C12 N13 SING N N 40 41P C40 C39 DOUB Y N 41 41P C38 C39 SING Y N 42 41P C20 C21 SING N N 43 41P C21 O23 DOUB N N 44 41P C21 N22 SING N N 45 41P C11 H111 SING N N 46 41P C11 H112 SING N N 47 41P C01 H013 SING N N 48 41P C01 H011 SING N N 49 41P C01 H012 SING N N 50 41P C04 H041 SING N N 51 41P C05 H051 SING N N 52 41P C06 H061 SING N N 53 41P C07 H071 SING N N 54 41P N13 H131 SING N N 55 41P N13 H132 SING N N 56 41P C16 H161 SING N N 57 41P C17 H171 SING N N 58 41P C20 H201 SING N N 59 41P C20 H202 SING N N 60 41P N22 H221 SING N N 61 41P N22 H222 SING N N 62 41P C26 H261 SING N N 63 41P C27 H271 SING N N 64 41P C30 H301 SING N N 65 41P C30 H302 SING N N 66 41P C30 H303 SING N N 67 41P C31 H311 SING N N 68 41P C32 H321 SING N N 69 41P C37 H371 SING N N 70 41P C38 H381 SING N N 71 41P C39 H391 SING N N 72 41P C40 H401 SING N N 73 # 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 41P SMILES ACDLabs 12.01 "O=S(=O)(N(c3c1ccccc1c(N(CC(=O)N)S(=O)(=O)c2ccc(OC)cc2)cc3)CC(=O)N)c4ccc(OC)cc4" 41P InChI InChI 1.03 "InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)" 41P InChIKey InChI 1.03 ZUIXHSIMKQZYPV-UHFFFAOYSA-N 41P SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" 41P SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" 41P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC" 41P SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC" # 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 41P "SYSTEMATIC NAME" ACDLabs 12.01 ;2,2'-(naphthalene-1,4-diylbis{[(4-methoxyphenyl)sulfonyl]imino})diacetamide (non-preferred name) ; 41P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonyl-amino]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 41P "Create component" 2015-01-15 RCSB 41P "Initial release" 2015-09-30 RCSB #