data_U7G # _chem_comp.id U7G _chem_comp.name "N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 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 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 498.638 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U7G _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 6WQ5 _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 U7G C01 C1 C 0 1 Y N N -25.103 2.693 15.773 5.874 0.803 -0.783 C01 U7G 1 U7G C02 C2 C 0 1 Y N N -24.596 3.803 15.110 4.551 0.892 -1.171 C02 U7G 2 U7G C03 C3 C 0 1 Y N N -25.460 4.788 14.675 3.655 -0.096 -0.805 C03 U7G 3 U7G C04 C4 C 0 1 Y N N -26.815 4.692 14.899 4.084 -1.171 -0.050 C04 U7G 4 U7G C05 C5 C 0 1 Y N N -27.345 3.575 15.545 5.407 -1.260 0.338 C05 U7G 5 U7G C06 C6 C 0 1 Y N N -26.477 2.566 15.978 6.303 -0.272 -0.028 C06 U7G 6 U7G C07 C7 C 0 1 N N N -24.930 6.033 13.963 2.212 0.001 -1.228 C07 U7G 7 U7G C08 C8 C 0 1 N N N -24.199 5.742 12.664 1.418 0.760 -0.163 C08 U7G 8 U7G C10 C9 C 0 1 N N N -24.279 8.000 11.602 -0.858 -0.108 -0.216 C10 U7G 9 U7G C11 C10 C 0 1 N N N -22.130 7.226 12.671 -0.439 1.995 -1.374 C11 U7G 10 U7G C13 C11 C 0 1 N N N -23.583 9.313 11.224 -2.301 -0.012 -0.639 C13 U7G 11 U7G C14 C12 C 0 1 Y N N -22.010 8.285 13.767 -0.895 3.101 -0.458 C14 U7G 12 U7G C16 C13 C 0 1 N N N -24.297 11.427 10.421 -4.487 -1.000 -0.313 C16 U7G 13 U7G C17 C14 C 0 1 N N N -23.880 9.591 8.888 -2.573 -2.414 -0.760 C17 U7G 14 U7G C18 C15 C 0 1 N N N -25.697 11.955 10.733 -5.002 0.063 0.659 C18 U7G 15 U7G C19 C16 C 0 1 Y N N -25.692 13.421 11.186 -6.496 0.197 0.512 C19 U7G 16 U7G C20 C17 C 0 1 Y N N -26.899 14.081 11.345 -7.339 -0.583 1.281 C20 U7G 17 U7G C21 C18 C 0 1 Y N N -26.923 15.405 11.762 -8.709 -0.461 1.147 C21 U7G 18 U7G C22 C19 C 0 1 Y N N -25.739 16.072 12.002 -9.236 0.442 0.242 C22 U7G 19 U7G C23 C20 C 0 1 Y N N -24.527 15.424 11.830 -8.394 1.222 -0.527 C23 U7G 20 U7G C24 C21 C 0 1 Y N N -24.505 14.099 11.428 -7.024 1.103 -0.389 C24 U7G 21 U7G C25 C22 C 0 1 N N N -24.676 10.245 7.744 -2.979 -3.611 0.103 C25 U7G 22 U7G C26 C23 C 0 1 N N N -23.746 10.849 6.671 -2.512 -4.905 -0.567 C26 U7G 23 U7G C28 C24 C 0 1 Y N N -21.313 9.491 13.672 -0.123 4.090 0.026 C28 U7G 24 U7G C29 C25 C 0 1 Y N N -21.504 10.132 14.940 -0.953 4.898 0.836 C29 U7G 25 U7G C30 C26 C 0 1 Y N N -22.299 9.252 15.673 -2.183 4.354 0.799 C30 U7G 26 U7G N09 N1 N 0 1 N N N -23.524 6.987 12.302 0.015 0.854 -0.574 N09 U7G 27 U7G N15 N2 N 0 1 N N N -24.373 9.985 10.206 -3.040 -1.173 -0.128 N15 U7G 28 U7G N27 N3 N 0 1 N N N -23.998 12.263 6.411 -2.902 -6.053 0.262 N27 U7G 29 U7G N35 N4 N 0 1 N N N -26.551 -0.185 16.173 8.132 0.377 1.923 N35 U7G 30 U7G O12 O1 O 0 1 N N N -25.412 7.822 11.298 -0.482 -1.052 0.446 O12 U7G 31 U7G O31 O2 O 0 1 Y N N -22.564 8.202 14.941 -2.143 3.269 0.010 O31 U7G 32 U7G O33 O3 O 0 1 N N N -28.594 1.284 16.735 8.245 -1.766 0.704 O33 U7G 33 U7G O34 O4 O 0 1 N N N -26.621 1.276 18.220 8.733 0.385 -0.471 O34 U7G 34 U7G S32 S1 S 0 1 N N N -27.147 1.156 16.868 7.991 -0.389 0.461 S32 U7G 35 U7G H011 H1 H 0 0 N N N -24.432 1.926 16.131 6.575 1.573 -1.073 H011 U7G 36 U7G H021 H2 H 0 0 N N N -23.534 3.895 14.936 4.216 1.732 -1.761 H021 U7G 37 U7G H041 H3 H 0 0 N N N -27.471 5.486 14.573 3.384 -1.943 0.237 H041 U7G 38 U7G H051 H4 H 0 0 N N N -28.409 3.490 15.709 5.742 -2.101 0.927 H051 U7G 39 U7G H071 H5 H 0 0 N N N -24.235 6.549 14.642 2.147 0.533 -2.177 H071 U7G 40 U7G H072 H6 H 0 0 N N N -25.782 6.692 13.740 1.799 -1.001 -1.344 H072 U7G 41 U7G H082 H7 H 0 0 N N N -24.913 5.451 11.879 1.484 0.228 0.787 H082 U7G 42 U7G H081 H8 H 0 0 N N N -23.465 4.936 12.809 1.831 1.762 -0.047 H081 U7G 43 U7G H112 H9 H 0 0 N N N -21.691 6.285 13.034 -1.267 1.685 -2.010 H112 U7G 44 U7G H111 H10 H 0 0 N N N -21.579 7.568 11.782 0.382 2.353 -1.995 H111 U7G 45 U7G H132 H11 H 0 0 N N N -22.578 9.099 10.831 -2.737 0.903 -0.236 H132 U7G 46 U7G H131 H12 H 0 0 N N N -23.500 9.957 12.112 -2.360 0.007 -1.727 H131 U7G 47 U7G H162 H13 H 0 0 N N N -23.625 11.640 11.266 -4.994 -1.946 -0.119 H162 U7G 48 U7G H161 H14 H 0 0 N N N -23.912 11.916 9.514 -4.687 -0.684 -1.337 H161 U7G 49 U7G H172 H15 H 0 0 N N N -23.959 8.498 8.794 -1.488 -2.387 -0.856 H172 U7G 50 U7G H171 H16 H 0 0 N N N -22.825 9.891 8.801 -3.023 -2.510 -1.748 H171 U7G 51 U7G H182 H17 H 0 0 N N N -26.315 11.869 9.827 -4.762 -0.231 1.680 H182 U7G 52 U7G H181 H18 H 0 0 N N N -26.134 11.341 11.534 -4.528 1.019 0.435 H181 U7G 53 U7G H201 H19 H 0 0 N N N -27.825 13.564 11.144 -6.926 -1.288 1.988 H201 U7G 54 U7G H211 H20 H 0 0 N N N -27.867 15.912 11.898 -9.367 -1.071 1.747 H211 U7G 55 U7G H221 H21 H 0 0 N N N -25.757 17.102 12.325 -10.307 0.537 0.137 H221 U7G 56 U7G H231 H22 H 0 0 N N N -23.601 15.951 12.009 -8.806 1.927 -1.234 H231 U7G 57 U7G H241 H23 H 0 0 N N N -23.560 13.591 11.302 -6.365 1.716 -0.987 H241 U7G 58 U7G H251 H24 H 0 0 N N N -25.306 11.045 8.160 -2.517 -3.523 1.086 H251 U7G 59 U7G H252 H25 H 0 0 N N N -25.315 9.483 7.274 -4.063 -3.629 0.212 H252 U7G 60 U7G H261 H26 H 0 0 N N N -23.888 10.292 5.733 -2.975 -4.992 -1.550 H261 U7G 61 U7G H262 H27 H 0 0 N N N -22.705 10.737 7.009 -1.428 -4.887 -0.676 H262 U7G 62 U7G H281 H28 H 0 0 N N N -20.752 9.861 12.827 0.929 4.239 -0.168 H281 U7G 63 U7G H291 H29 H 0 0 N N N -21.116 11.089 15.258 -0.657 5.783 1.381 H291 U7G 64 U7G H301 H30 H 0 0 N N N -22.641 9.412 16.685 -3.055 4.729 1.315 H301 U7G 65 U7G H271 H32 H 0 0 N N N -23.365 12.591 5.710 -3.897 -6.056 0.431 H271 U7G 66 U7G H2 H33 H 0 1 N N N -24.939 12.381 6.093 -2.605 -6.921 -0.160 H2 U7G 67 U7G H352 H35 H 0 0 N N N -26.905 -0.992 16.646 8.802 0.086 2.560 H352 U7G 68 U7G H351 H36 H 0 0 N N N -26.828 -0.214 15.212 7.545 1.118 2.141 H351 U7G 69 # # 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 U7G N27 C26 SING N N 1 U7G C26 C25 SING N N 2 U7G C25 C17 SING N N 3 U7G C17 N15 SING N N 4 U7G N15 C16 SING N N 5 U7G N15 C13 SING N N 6 U7G C16 C18 SING N N 7 U7G C18 C19 SING N N 8 U7G C19 C20 DOUB Y N 9 U7G C19 C24 SING Y N 10 U7G C13 C10 SING N N 11 U7G O12 C10 DOUB N N 12 U7G C20 C21 SING Y N 13 U7G C24 C23 DOUB Y N 14 U7G C10 N09 SING N N 15 U7G C21 C22 DOUB Y N 16 U7G C23 C22 SING Y N 17 U7G N09 C08 SING N N 18 U7G N09 C11 SING N N 19 U7G C08 C07 SING N N 20 U7G C11 C14 SING N N 21 U7G C28 C14 DOUB Y N 22 U7G C28 C29 SING Y N 23 U7G C14 O31 SING Y N 24 U7G C07 C03 SING N N 25 U7G C03 C04 DOUB Y N 26 U7G C03 C02 SING Y N 27 U7G C04 C05 SING Y N 28 U7G C29 C30 DOUB Y N 29 U7G O31 C30 SING Y N 30 U7G C02 C01 DOUB Y N 31 U7G C05 C06 DOUB Y N 32 U7G C01 C06 SING Y N 33 U7G C06 S32 SING N N 34 U7G N35 S32 SING N N 35 U7G O33 S32 DOUB N N 36 U7G S32 O34 DOUB N N 37 U7G C01 H011 SING N N 38 U7G C02 H021 SING N N 39 U7G C04 H041 SING N N 40 U7G C05 H051 SING N N 41 U7G C07 H071 SING N N 42 U7G C07 H072 SING N N 43 U7G C08 H082 SING N N 44 U7G C08 H081 SING N N 45 U7G C11 H112 SING N N 46 U7G C11 H111 SING N N 47 U7G C13 H132 SING N N 48 U7G C13 H131 SING N N 49 U7G C16 H162 SING N N 50 U7G C16 H161 SING N N 51 U7G C17 H172 SING N N 52 U7G C17 H171 SING N N 53 U7G C18 H182 SING N N 54 U7G C18 H181 SING N N 55 U7G C20 H201 SING N N 56 U7G C21 H211 SING N N 57 U7G C22 H221 SING N N 58 U7G C23 H231 SING N N 59 U7G C24 H241 SING N N 60 U7G C25 H251 SING N N 61 U7G C25 H252 SING N N 62 U7G C26 H261 SING N N 63 U7G C26 H262 SING N N 64 U7G C28 H281 SING N N 65 U7G C29 H291 SING N N 66 U7G C30 H301 SING N N 67 U7G N27 H271 SING N N 68 U7G N27 H2 SING N N 69 U7G N35 H352 SING N N 70 U7G N35 H351 SING N N 71 # # 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 U7G SMILES ACDLabs 12.01 "c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCCN)=O)Cc3occc3)S(N)(=O)=O" U7G InChI InChI 1.03 "InChI=1S/C26H34N4O4S/c27-15-5-16-29(17-13-22-6-2-1-3-7-22)21-26(31)30(20-24-8-4-19-34-24)18-14-23-9-11-25(12-10-23)35(28,32)33/h1-4,6-12,19H,5,13-18,20-21,27H2,(H2,28,32,33)" U7G InChIKey InChI 1.03 UAMDHZJOGXWLGH-UHFFFAOYSA-N U7G SMILES_CANONICAL CACTVS 3.385 "NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3" U7G SMILES CACTVS 3.385 "NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3" U7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3" U7G SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCCN)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 U7G "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide" U7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[3-azanylpropyl(2-phenylethyl)amino]-~{N}-(furan-2-ylmethyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]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 U7G "Create component" 2020-04-29 RCSB U7G "Initial release" 2020-06-24 RCSB ##