data_P46 # _chem_comp.id P46 _chem_comp.name "(3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-05 _chem_comp.pdbx_modified_date 2017-01-20 _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 501.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P46 _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 5J6A _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 P46 C01 C1 C 0 1 Y N N -58.497 11.199 9.186 -8.027 1.604 1.057 C01 P46 1 P46 C02 C2 C 0 1 Y N N -59.066 10.783 10.396 -7.177 0.841 1.843 C02 P46 2 P46 C04 C3 C 0 1 Y N N -61.221 10.388 9.236 -6.398 -0.303 -0.120 C04 P46 3 P46 C05 C4 C 0 1 Y N N -60.580 10.837 8.073 -7.247 0.459 -0.901 C05 P46 4 P46 O09 O1 O 0 1 N N N -63.305 10.105 7.871 -5.529 -2.707 -0.114 O09 P46 5 P46 C11 C5 C 0 1 Y N N -65.118 10.843 10.493 -3.099 -0.245 -1.503 C11 P46 6 P46 C12 C6 C 0 1 Y N N -65.736 12.223 10.727 -1.838 -0.048 -0.993 C12 P46 7 P46 C13 C7 C 0 1 Y N N -64.813 13.197 10.352 -1.797 -0.791 0.283 C13 P46 8 P46 C14 C8 C 0 1 Y N N -63.540 12.544 9.859 -3.038 -1.369 0.424 C14 P46 9 P46 C15 C9 C 0 1 Y N N -65.146 14.552 10.472 -0.606 -0.770 1.043 C15 P46 10 P46 C03 C10 C 0 1 Y N N -60.419 10.409 10.390 -6.362 -0.113 1.254 C03 P46 11 P46 C06 C11 C 0 1 Y N N -59.255 11.233 8.023 -8.060 1.411 -0.317 C06 P46 12 P46 S07 S1 S 0 1 N N N -62.839 9.952 9.203 -5.363 -1.515 -0.870 S07 P46 13 P46 O08 O2 O 0 1 N N N -62.989 8.708 9.874 -5.606 -1.441 -2.268 O08 P46 14 P46 N10 N1 N 0 1 Y N N -63.712 11.051 10.066 -3.796 -1.030 -0.641 N10 P46 15 P46 C16 C12 C 0 1 Y N N -66.413 14.926 10.972 0.464 -0.074 0.591 C16 P46 16 P46 C17 C13 C 0 1 Y N N -67.351 13.967 11.355 0.429 0.635 -0.621 C17 P46 17 P46 C18 C14 C 0 1 Y N N -66.977 12.579 11.213 -0.684 0.657 -1.405 C18 P46 18 P46 N19 N2 N 0 1 N N N -68.640 14.273 11.854 1.567 1.334 -1.035 N19 P46 19 P46 C20 C15 C 0 1 N N N -69.708 13.323 12.122 2.775 1.322 -0.206 C20 P46 20 P46 C21 C16 C 0 1 N N N -71.150 13.930 12.191 3.605 2.576 -0.496 C21 P46 21 P46 C22 C17 C 0 1 N N N -72.235 12.942 12.597 4.849 2.577 0.397 C22 P46 22 P46 N23 N3 N 0 1 N N N -71.939 12.275 13.879 5.575 1.314 0.199 N23 P46 23 P46 C24 C18 C 0 1 N N N -70.650 11.569 13.806 4.847 0.049 0.363 C24 P46 24 P46 C25 C19 C 0 1 N N N -69.521 12.531 13.449 3.602 0.076 -0.529 C25 P46 25 P46 C26 C20 C 0 1 N N N -72.787 12.340 14.992 6.882 1.318 -0.128 C26 P46 26 P46 C27 C21 C 0 1 N N S -74.169 13.106 15.034 7.612 0.015 -0.328 C27 P46 27 P46 C28 C22 C 0 1 N N N -73.982 14.654 15.248 7.993 -0.571 1.033 C28 P46 28 P46 C29 C23 C 0 1 N N N -74.230 15.417 13.964 8.613 -1.931 0.840 C29 P46 29 P46 O30 O3 O 0 1 N N N -73.328 15.969 13.338 8.738 -2.387 -0.277 O30 P46 30 P46 N31 N4 N 0 1 N N N -75.528 15.478 13.465 9.029 -2.640 1.908 N31 P46 31 P46 N32 N5 N 0 1 N N N -74.976 12.534 16.102 8.828 0.251 -1.117 N32 P46 32 P46 O33 O4 O 0 1 N N N -72.428 11.740 16.014 7.471 2.369 -0.261 O33 P46 33 P46 O34 O5 O 0 1 N N N -61.022 9.992 11.572 -5.527 -0.862 2.021 O34 P46 34 P46 O35 O6 O 0 1 N N N -57.201 11.582 9.147 -8.831 2.536 1.633 O35 P46 35 P46 H1 H1 H 0 1 N N N -58.483 10.751 11.304 -7.149 0.990 2.912 H1 P46 36 P46 H2 H2 H 0 1 N N N -61.156 10.876 7.160 -7.273 0.311 -1.971 H2 P46 37 P46 H3 H3 H 0 1 N N N -65.614 9.892 10.616 -3.474 0.159 -2.432 H3 P46 38 P46 H4 H4 H 0 1 N N N -62.678 13.043 9.442 -3.355 -1.986 1.251 H4 P46 39 P46 H5 H5 H 0 1 N N N -64.434 15.311 10.182 -0.550 -1.305 1.980 H5 P46 40 P46 H6 H6 H 0 1 N N N -58.817 11.564 7.093 -8.722 2.005 -0.929 H6 P46 41 P46 H7 H7 H 0 1 N N N -66.660 15.974 11.059 1.370 -0.063 1.179 H7 P46 42 P46 H8 H8 H 0 1 N N N -67.680 11.808 11.492 -0.686 1.209 -2.333 H8 P46 43 P46 H9 H9 H 0 1 N N N -68.479 14.737 12.725 1.556 1.828 -1.870 H9 P46 44 P46 H10 H10 H 0 1 N N N -69.716 12.582 11.309 2.494 1.308 0.847 H10 P46 45 P46 H11 H11 H 0 1 N N N -71.142 14.751 12.923 3.908 2.578 -1.543 H11 P46 46 P46 H12 H12 H 0 1 N N N -71.403 14.328 11.197 3.007 3.463 -0.288 H12 P46 47 P46 H13 H13 H 0 1 N N N -73.188 13.484 12.693 5.493 3.414 0.126 H13 P46 48 P46 H14 H14 H 0 1 N N N -72.326 12.176 11.813 4.550 2.666 1.441 H14 P46 49 P46 H15 H15 H 0 1 N N N -70.712 10.785 13.037 5.489 -0.782 0.070 H15 P46 50 P46 H16 H16 H 0 1 N N N -70.436 11.109 14.782 4.550 -0.069 1.405 H16 P46 51 P46 H17 H17 H 0 1 N N N -68.592 11.947 13.367 3.003 -0.816 -0.345 H17 P46 52 P46 H18 H18 H 0 1 N N N -69.425 13.260 14.268 3.905 0.101 -1.576 H18 P46 53 P46 H19 H19 H 0 1 N N N -74.672 12.953 14.068 6.966 -0.686 -0.857 H19 P46 54 P46 H20 H20 H 0 1 N N N -72.954 14.848 15.588 8.709 0.088 1.525 H20 P46 55 P46 H21 H21 H 0 1 N N N -74.693 14.999 16.014 7.100 -0.663 1.652 H21 P46 56 P46 H22 H22 H 0 1 N N N -75.713 15.965 12.611 8.929 -2.275 2.801 H22 P46 57 P46 H23 H23 H 0 1 N N N -76.275 15.035 13.960 9.428 -3.515 1.783 H23 P46 58 P46 H24 H24 H 0 1 N N N -75.856 13.006 16.145 9.444 0.898 -0.648 H24 P46 59 P46 H25 H25 H 0 1 N N N -75.128 11.562 15.921 9.302 -0.617 -1.320 H25 P46 60 P46 H27 H27 H 0 1 N N N -61.796 9.480 11.370 -4.650 -0.473 2.143 H27 P46 61 P46 H28 H28 H 0 1 N N N -56.821 11.503 10.014 -8.430 3.413 1.702 H28 P46 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 P46 O09 S07 DOUB N N 1 P46 C06 C05 DOUB Y N 2 P46 C06 C01 SING Y N 3 P46 C05 C04 SING Y N 4 P46 O35 C01 SING N N 5 P46 C01 C02 DOUB Y N 6 P46 S07 C04 SING N N 7 P46 S07 O08 DOUB N N 8 P46 S07 N10 SING N N 9 P46 C04 C03 DOUB Y N 10 P46 C14 N10 SING Y N 11 P46 C14 C13 DOUB Y N 12 P46 N10 C11 SING Y N 13 P46 C13 C15 SING Y N 14 P46 C13 C12 SING Y N 15 P46 C03 C02 SING Y N 16 P46 C03 O34 SING N N 17 P46 C15 C16 DOUB Y N 18 P46 C11 C12 DOUB Y N 19 P46 C12 C18 SING Y N 20 P46 C16 C17 SING Y N 21 P46 C18 C17 DOUB Y N 22 P46 C17 N19 SING N N 23 P46 N19 C20 SING N N 24 P46 C20 C21 SING N N 25 P46 C20 C25 SING N N 26 P46 C21 C22 SING N N 27 P46 C22 N23 SING N N 28 P46 O30 C29 DOUB N N 29 P46 C25 C24 SING N N 30 P46 N31 C29 SING N N 31 P46 C24 N23 SING N N 32 P46 N23 C26 SING N N 33 P46 C29 C28 SING N N 34 P46 C26 C27 SING N N 35 P46 C26 O33 DOUB N N 36 P46 C27 C28 SING N N 37 P46 C27 N32 SING N N 38 P46 C02 H1 SING N N 39 P46 C05 H2 SING N N 40 P46 C11 H3 SING N N 41 P46 C14 H4 SING N N 42 P46 C15 H5 SING N N 43 P46 C06 H6 SING N N 44 P46 C16 H7 SING N N 45 P46 C18 H8 SING N N 46 P46 N19 H9 SING N N 47 P46 C20 H10 SING N N 48 P46 C21 H11 SING N N 49 P46 C21 H12 SING N N 50 P46 C22 H13 SING N N 51 P46 C22 H14 SING N N 52 P46 C24 H15 SING N N 53 P46 C24 H16 SING N N 54 P46 C25 H17 SING N N 55 P46 C25 H18 SING N N 56 P46 C27 H19 SING N N 57 P46 C28 H20 SING N N 58 P46 C28 H21 SING N N 59 P46 N31 H22 SING N N 60 P46 N31 H23 SING N N 61 P46 N32 H24 SING N N 62 P46 N32 H25 SING N N 63 P46 O34 H27 SING N N 64 P46 O35 H28 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 P46 SMILES ACDLabs 12.01 "c1(cc(c(cc1)S(=O)(=O)n3cc2cc(ccc2c3)NC4CCN(C(C(CC(=O)N)N)=O)CC4)O)O" P46 InChI InChI 1.03 "InChI=1S/C23H27N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,12-13,16,19,26,29-30H,5-8,11,24H2,(H2,25,31)/t19-/m0/s1" P46 InChIKey InChI 1.03 HAMJZOUVHDEUSM-IBGZPJMESA-N P46 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O" P46 SMILES CACTVS 3.385 "N[CH](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O" P46 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)[C@H](CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O" P46 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)C(CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O" # 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 P46 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide" P46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{S})-3-azanyl-4-[4-[[2-[2,4-bis(oxidanyl)phenyl]sulfonylisoindol-5-yl]amino]piperidin-1-yl]-4-oxidanylidene-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P46 "Create component" 2016-04-05 RCSB P46 "Initial release" 2017-01-25 RCSB #