data_U77 # _chem_comp.id U77 _chem_comp.name "N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-29 _chem_comp.pdbx_modified_date 2020-06-19 _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 513.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U77 _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 6WQ8 _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 U77 C01 C1 C 0 1 Y N N -25.034 2.737 15.500 5.931 0.842 -0.798 C01 U77 1 U77 C02 C2 C 0 1 Y N N -24.479 3.727 14.697 4.607 0.926 -1.186 C02 U77 2 U77 C03 C3 C 0 1 Y N N -25.283 4.696 14.150 3.702 -0.032 -0.767 C03 U77 3 U77 C04 C4 C 0 1 Y N N -26.655 4.665 14.396 4.122 -1.073 0.040 C04 U77 4 U77 C05 C5 C 0 1 Y N N -27.215 3.683 15.215 5.446 -1.157 0.427 C05 U77 5 U77 C06 C6 C 0 1 Y N N -26.391 2.701 15.761 6.351 -0.199 0.009 C06 U77 6 U77 C07 C7 C 0 1 N N N -24.584 5.705 13.228 2.258 0.060 -1.189 C07 U77 7 U77 C08 C8 C 0 1 N N N -24.746 7.171 13.530 1.477 0.880 -0.160 C08 U77 8 U77 C10 C9 C 0 1 N N N -24.630 8.551 11.429 -0.808 0.035 -0.161 C10 U77 9 U77 C11 C10 C 0 1 N N N -22.510 7.968 12.686 -0.371 2.072 -1.425 C11 U77 10 U77 C13 C11 C 0 1 N N N -23.835 9.337 10.371 -2.252 0.127 -0.583 C13 U77 11 U77 C14 C12 C 0 1 Y N N -22.271 9.125 13.638 -0.812 3.228 -0.564 C14 U77 12 U77 C16 C13 C 0 1 N N N -24.845 11.424 9.670 -4.447 -0.820 -0.200 C16 U77 13 U77 C17 C14 C 0 1 N N N -24.003 9.967 8.082 -2.551 -2.276 -0.582 C17 U77 14 U77 C18 C15 C 0 1 N N N -25.531 11.675 11.006 -4.947 0.297 0.719 C18 U77 15 U77 C19 C16 C 0 1 Y N N -25.846 13.148 11.279 -6.439 0.440 0.570 C19 U77 16 U77 C20 C17 C 0 1 Y N N -27.141 13.605 11.115 -6.959 1.298 -0.381 C20 U77 17 U77 C21 C18 C 0 1 Y N N -27.451 14.930 11.381 -8.329 1.430 -0.518 C21 U77 18 U77 C22 C19 C 0 1 Y N N -26.472 15.812 11.803 -9.178 0.703 0.295 C22 U77 19 U77 C23 C20 C 0 1 Y N N -25.171 15.356 11.953 -8.658 -0.155 1.245 C23 U77 20 U77 C24 C21 C 0 1 Y N N -24.857 14.029 11.696 -7.288 -0.290 1.380 C24 U77 21 U77 C25 C22 C 0 1 N N N -24.045 8.605 7.395 -2.967 -3.423 0.341 C25 U77 22 U77 C26 C23 C 0 1 Y N N -22.566 10.467 13.359 -0.027 4.233 -0.134 C26 U77 23 U77 C27 C24 C 0 1 Y N N -22.190 11.171 14.547 -0.845 5.089 0.638 C27 U77 24 U77 C28 C25 C 0 1 Y N N -21.720 10.181 15.418 -2.080 4.557 0.634 C28 U77 25 U77 C34 C26 C 0 1 N N N -25.470 8.133 7.132 -2.516 -4.733 -0.251 C34 U77 26 U77 N09 N1 N 0 1 N N N -23.949 7.895 12.532 0.074 0.969 -0.570 N09 U77 27 U77 N15 N2 N 0 1 N N N -24.678 9.999 9.373 -3.002 -1.000 -0.012 N15 U77 28 U77 N33 N3 N 0 1 N N N -26.580 -0.024 16.114 8.195 0.528 1.917 N33 U77 29 U77 O12 O1 O 0 1 N N N -25.811 8.465 11.360 -0.440 -0.878 0.546 O12 U77 30 U77 O29 O2 O 0 1 Y N N -21.809 9.008 14.845 -2.056 3.433 -0.101 O29 U77 31 U77 O31 O3 O 0 1 N N N -28.547 1.535 16.672 8.280 -1.675 0.808 O31 U77 32 U77 O32 O4 O 0 1 N N N -26.565 1.565 18.142 8.787 0.409 -0.476 O32 U77 33 U77 O35 O5 O 0 1 N N N -25.849 7.816 5.961 -1.923 -4.748 -1.304 O35 U77 34 U77 O36 O6 O 0 1 N N N -26.258 8.062 8.117 -2.773 -5.884 0.391 O36 U77 35 U77 S30 S1 S 0 1 N N N -27.082 1.405 16.792 8.040 -0.309 0.497 S30 U77 36 U77 H011 H1 H 0 0 N N N -24.392 1.981 15.928 6.638 1.589 -1.128 H011 U77 37 U77 H021 H2 H 0 0 N N N -23.416 3.734 14.504 4.279 1.740 -1.816 H021 U77 38 U77 H041 H3 H 0 0 N N N -27.293 5.411 13.947 3.415 -1.821 0.368 H041 U77 39 U77 H051 H4 H 0 0 N N N -28.275 3.684 15.423 5.774 -1.971 1.057 H051 U77 40 U77 H072 H5 H 0 0 N N N -24.966 5.537 12.210 2.195 0.544 -2.163 H072 U77 41 U77 H071 H6 H 0 0 N N N -23.507 5.482 13.257 1.834 -0.942 -1.252 H071 U77 42 U77 H082 H7 H 0 0 N N N -24.379 7.393 14.543 1.541 0.396 0.815 H082 U77 43 U77 H081 H8 H 0 0 N N N -25.805 7.460 13.453 1.901 1.882 -0.097 H081 U77 44 U77 H112 H9 H 0 0 N N N -22.119 7.032 13.111 -1.206 1.740 -2.042 H112 U77 45 U77 H111 H10 H 0 0 N N N -22.027 8.160 11.716 0.451 2.390 -2.066 H111 U77 46 U77 H132 H11 H 0 0 N N N -23.164 8.638 9.850 -2.677 1.065 -0.225 H132 U77 47 U77 H131 H12 H 0 0 N N N -23.237 10.104 10.885 -2.316 0.091 -1.671 H131 U77 48 U77 H162 H13 H 0 0 N N N -23.852 11.897 9.691 -4.964 -1.749 0.043 H162 U77 49 U77 H161 H14 H 0 0 N N N -25.451 11.880 8.873 -4.648 -0.554 -1.238 H161 U77 50 U77 H172 H15 H 0 0 N N N -22.950 10.245 8.235 -1.466 -2.266 -0.683 H172 U77 51 U77 H171 H16 H 0 0 N N N -24.484 10.703 7.421 -3.006 -2.416 -1.563 H171 U77 52 U77 H182 H17 H 0 0 N N N -26.475 11.111 11.021 -4.707 0.050 1.753 H182 U77 53 U77 H181 H18 H 0 0 N N N -24.872 11.308 11.807 -4.462 1.235 0.447 H181 U77 54 U77 H201 H19 H 0 0 N N N -27.913 12.928 10.779 -6.296 1.866 -1.017 H201 U77 55 U77 H211 H20 H 0 0 N N N -28.466 15.277 11.258 -8.735 2.101 -1.261 H211 U77 56 U77 H221 H21 H 0 0 N N N -26.718 16.842 12.013 -10.248 0.807 0.189 H221 U77 57 U77 H231 H22 H 0 0 N N N -24.397 16.038 12.272 -9.321 -0.723 1.881 H231 U77 58 U77 H241 H23 H 0 0 N N N -23.842 13.681 11.820 -6.882 -0.964 2.119 H241 U77 59 U77 H252 H24 H 0 0 N N N -23.542 7.869 8.039 -2.504 -3.288 1.319 H252 U77 60 U77 H251 H25 H 0 0 N N N -23.513 8.677 6.435 -4.051 -3.427 0.450 H251 U77 61 U77 H261 H26 H 0 0 N N N -22.983 10.877 12.451 1.026 4.359 -0.338 H261 U77 62 U77 H271 H27 H 0 0 N N N -22.255 12.233 14.731 -0.537 5.997 1.137 H271 U77 63 U77 H281 H28 H 0 0 N N N -21.341 10.359 16.414 -2.946 4.967 1.132 H281 U77 64 U77 H332 H30 H 0 0 N N N -26.936 -0.790 16.649 7.422 0.960 2.313 H332 U77 65 U77 H331 H31 H 0 0 N N N -26.920 -0.085 15.176 9.060 0.586 2.354 H331 U77 66 U77 H2 H32 H 0 1 N N N -27.107 7.753 7.823 -2.465 -6.699 -0.029 H2 U77 67 # # 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 U77 O35 C34 DOUB N N 1 U77 C34 C25 SING N N 2 U77 C34 O36 SING N N 3 U77 C25 C17 SING N N 4 U77 C17 N15 SING N N 5 U77 N15 C16 SING N N 6 U77 N15 C13 SING N N 7 U77 C16 C18 SING N N 8 U77 C13 C10 SING N N 9 U77 C18 C19 SING N N 10 U77 C20 C19 DOUB Y N 11 U77 C20 C21 SING Y N 12 U77 C19 C24 SING Y N 13 U77 O12 C10 DOUB N N 14 U77 C21 C22 DOUB Y N 15 U77 C10 N09 SING N N 16 U77 C24 C23 DOUB Y N 17 U77 C22 C23 SING Y N 18 U77 N09 C11 SING N N 19 U77 N09 C08 SING N N 20 U77 C11 C14 SING N N 21 U77 C07 C08 SING N N 22 U77 C07 C03 SING N N 23 U77 C26 C14 DOUB Y N 24 U77 C26 C27 SING Y N 25 U77 C14 O29 SING Y N 26 U77 C03 C04 DOUB Y N 27 U77 C03 C02 SING Y N 28 U77 C04 C05 SING Y N 29 U77 C27 C28 DOUB Y N 30 U77 C02 C01 DOUB Y N 31 U77 O29 C28 SING Y N 32 U77 C05 C06 DOUB Y N 33 U77 C01 C06 SING Y N 34 U77 C06 S30 SING N N 35 U77 N33 S30 SING N N 36 U77 O31 S30 DOUB N N 37 U77 S30 O32 DOUB N N 38 U77 C01 H011 SING N N 39 U77 C02 H021 SING N N 40 U77 C04 H041 SING N N 41 U77 C05 H051 SING N N 42 U77 C07 H072 SING N N 43 U77 C07 H071 SING N N 44 U77 C08 H082 SING N N 45 U77 C08 H081 SING N N 46 U77 C11 H112 SING N N 47 U77 C11 H111 SING N N 48 U77 C13 H132 SING N N 49 U77 C13 H131 SING N N 50 U77 C16 H162 SING N N 51 U77 C16 H161 SING N N 52 U77 C17 H172 SING N N 53 U77 C17 H171 SING N N 54 U77 C18 H182 SING N N 55 U77 C18 H181 SING N N 56 U77 C20 H201 SING N N 57 U77 C21 H211 SING N N 58 U77 C22 H221 SING N N 59 U77 C23 H231 SING N N 60 U77 C24 H241 SING N N 61 U77 C25 H252 SING N N 62 U77 C25 H251 SING N N 63 U77 C26 H261 SING N N 64 U77 C27 H271 SING N N 65 U77 C28 H281 SING N N 66 U77 N33 H332 SING N N 67 U77 N33 H331 SING N N 68 U77 O36 H2 SING N N 69 # # 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 U77 SMILES ACDLabs 12.01 "c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC(O)=O)=O)Cc3occc3)S(N)(=O)=O" U77 InChI InChI 1.03 "InChI=1S/C26H31N3O6S/c27-36(33,34)24-10-8-22(9-11-24)13-17-29(19-23-7-4-18-35-23)25(30)20-28(16-14-26(31)32)15-12-21-5-2-1-3-6-21/h1-11,18H,12-17,19-20H2,(H,31,32)(H2,27,33,34)" U77 InChIKey InChI 1.03 VOLPYGCWCBVKEI-UHFFFAOYSA-N U77 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C(=O)CN(CCC(O)=O)CCc3ccccc3)cc1" U77 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C(=O)CN(CCC(O)=O)CCc3ccccc3)cc1" U77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3" U77 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3" # # 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 U77 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine" U77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxidanylidene-ethyl]-(2-phenylethyl)amino]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U77 "Create component" 2020-04-29 RCSB U77 "Initial release" 2020-06-24 RCSB ##