data_A1JTQ # _chem_comp.id A1JTQ _chem_comp.name "(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[(4-oxidanylidene-2,3-dihydro-1~{H}-cyclopenta[c]chromen-7-yl)oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(4-sulfamoylphenyl)oxane-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 N5 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-11-05 _chem_comp.pdbx_modified_date 2026-10-09 _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 613.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1JTQ _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 9T58 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1JTQ C14 C1 C 0 1 Y N N N N N -4.129 2.310 15.499 7.549 -2.112 -1.323 C14 A1JTQ 1 A1JTQ C15 C2 C 0 1 Y N N N N N -3.674 3.358 14.714 6.584 -1.199 -1.705 C15 A1JTQ 2 A1JTQ C18 C3 C 0 1 N N R N N N -2.376 8.934 12.170 0.706 2.472 -0.249 C18 A1JTQ 3 A1JTQ O01 O1 O 0 1 N N N N N N -4.165 5.894 9.903 4.524 3.438 -1.637 O01 A1JTQ 4 A1JTQ C02 C4 C 0 1 N N S N N N -3.127 6.411 10.786 3.438 3.272 -0.725 C02 A1JTQ 5 A1JTQ C03 C5 C 0 1 N N S N N N -3.829 7.152 11.936 2.956 1.819 -0.763 C03 A1JTQ 6 A1JTQ C04 C6 C 0 1 N N N N N N -4.809 6.229 12.671 4.068 0.908 -0.310 C04 A1JTQ 7 A1JTQ N05 N1 N 0 1 N N N N N N -4.090 5.454 13.585 5.074 0.603 -1.153 N05 A1JTQ 8 A1JTQ C06 C7 C 0 1 Y N N N N N -4.575 4.373 14.419 6.052 -0.322 -0.769 C06 A1JTQ 9 A1JTQ C07 C8 C 0 1 Y N N N N N -5.895 4.311 14.832 6.491 -0.364 0.547 C07 A1JTQ 10 A1JTQ C08 C9 C 0 1 Y N N N N N -6.329 3.232 15.548 7.456 -1.279 0.923 C08 A1JTQ 11 A1JTQ C09 C10 C 0 1 Y N N N N N -5.432 2.231 15.924 7.984 -2.151 -0.011 C09 A1JTQ 12 A1JTQ S10 S1 S 0 1 N N N N N N -6.045 0.861 16.896 9.209 -3.321 0.473 S10 A1JTQ 13 A1JTQ O11 O2 O 0 1 N N N N N N -7.491 0.921 16.803 9.144 -4.384 -0.468 O11 A1JTQ 14 A1JTQ N12 N2 N 0 1 N N N N N N -5.506 -0.496 16.189 10.685 -2.601 0.263 N12 A1JTQ 15 A1JTQ O13 O3 O 0 1 N N N N N N -5.469 1.003 18.210 9.051 -3.512 1.872 O13 A1JTQ 16 A1JTQ O16 O4 O 0 1 N N N N N N -6.024 6.128 12.433 4.057 0.450 0.813 O16 A1JTQ 17 A1JTQ O17 O5 O 0 1 N N N N N N -2.721 7.723 12.756 1.832 1.668 0.108 O17 A1JTQ 18 A1JTQ N19 N3 N 0 1 Y N N N N N -1.388 9.483 13.008 -0.391 2.220 0.688 N19 A1JTQ 19 A1JTQ C20 C11 C 0 1 Y N N N N N -1.193 10.736 13.390 -1.582 1.655 0.381 C20 A1JTQ 20 A1JTQ C21 C12 C 0 1 Y N N N N N -0.046 10.700 14.219 -2.288 1.613 1.535 C21 A1JTQ 21 A1JTQ C22 C13 C 0 1 N N N N N N 0.865 11.769 14.901 -3.682 1.071 1.720 C22 A1JTQ 22 A1JTQ O23 O6 O 0 1 N N N N N N 0.412 12.604 15.919 -4.175 0.588 0.469 O23 A1JTQ 23 A1JTQ C24 C14 C 0 1 Y N N N N N 1.399 13.040 16.875 -5.427 0.063 0.461 C24 A1JTQ 24 A1JTQ C25 C15 C 0 1 Y N N N N N 2.213 12.077 17.515 -5.959 -0.427 -0.720 C25 A1JTQ 25 A1JTQ C26 C16 C 0 1 Y N N N N N 3.164 12.471 18.472 -7.238 -0.963 -0.729 C26 A1JTQ 26 A1JTQ O27 O7 O 0 1 N N N N N N 3.978 11.348 19.094 -7.778 -1.446 -1.868 O27 A1JTQ 27 A1JTQ C28 C17 C 0 1 N N N N N N 5.099 11.854 19.894 -9.014 -1.967 -1.892 C28 A1JTQ 28 A1JTQ C29 C18 C 0 1 N N N N N N 5.046 13.226 20.554 -9.816 -2.037 -0.731 C29 A1JTQ 29 A1JTQ C30 C19 C 0 1 N N N N N N 4.326 14.311 19.861 -9.330 -1.569 0.446 C30 A1JTQ 30 A1JTQ C31 C20 C 0 1 N N N N N N 4.418 15.561 20.706 -10.353 -1.745 1.544 C31 A1JTQ 31 A1JTQ C32 C21 C 0 1 N N N N N N 5.355 15.263 21.875 -11.691 -1.986 0.811 C32 A1JTQ 32 A1JTQ C33 C22 C 0 1 N N N N N N 5.400 13.747 21.985 -11.217 -2.576 -0.535 C33 A1JTQ 33 A1JTQ O34 O8 O 0 1 N N N N N N 6.061 11.183 20.004 -9.457 -2.389 -2.945 O34 A1JTQ 34 A1JTQ C35 C23 C 0 1 Y N N N N N 3.314 13.874 18.821 -7.979 -1.003 0.467 C35 A1JTQ 35 A1JTQ C36 C24 C 0 1 Y N N N N N 2.491 14.850 18.199 -7.425 -0.505 1.651 C36 A1JTQ 36 A1JTQ C37 C25 C 0 1 Y N N N N N 1.560 14.437 17.226 -6.163 0.015 1.644 C37 A1JTQ 37 A1JTQ N38 N4 N 0 1 Y N N N N N 0.316 9.422 14.302 -1.505 2.148 2.479 N38 A1JTQ 38 A1JTQ N39 N5 N 0 1 Y N N N N N -0.490 8.611 13.585 -0.386 2.493 1.946 N39 A1JTQ 39 A1JTQ C40 C26 C 0 1 N N S N N N -2.062 8.586 10.707 1.098 3.951 -0.191 C40 A1JTQ 40 A1JTQ O41 O9 O 0 1 N N N N N N -0.969 9.317 10.201 1.467 4.295 1.146 O41 A1JTQ 41 A1JTQ C42 C27 C 0 1 N N R N N N -1.977 7.227 10.245 2.284 4.195 -1.128 C42 A1JTQ 42 A1JTQ O43 O10 O 0 1 N N N N N N -1.997 7.149 8.816 1.895 3.913 -2.474 O43 A1JTQ 43 A1JTQ H141 H1 H 0 0 N N N N N N -3.437 1.532 15.785 7.960 -2.797 -2.049 H141 A1JTQ 44 A1JTQ H151 H2 H 0 0 N N N N N N -2.659 3.384 14.346 6.245 -1.168 -2.730 H151 A1JTQ 45 A1JTQ H181 H3 H 0 0 N N N N N N -3.253 9.598 12.168 0.386 2.221 -1.260 H181 A1JTQ 46 A1JTQ H011 H4 H 0 0 N N N N N N -3.763 5.429 9.179 5.331 2.971 -1.379 H011 A1JTQ 47 A1JTQ H021 H5 H 0 0 N N N N N N -2.664 5.530 11.254 3.768 3.519 0.284 H021 A1JTQ 48 A1JTQ H031 H6 H 0 0 N N N N N N -4.405 7.982 11.502 2.665 1.559 -1.780 H031 A1JTQ 49 A1JTQ H051 H7 H 0 0 N N N N N N -3.118 5.673 13.675 5.121 1.025 -2.025 H051 A1JTQ 50 A1JTQ H071 H8 H 0 0 N N N N N N -6.578 5.112 14.589 6.079 0.317 1.277 H071 A1JTQ 51 A1JTQ H081 H9 H 0 0 N N N N N N -7.370 3.153 15.824 7.798 -1.312 1.946 H081 A1JTQ 52 A1JTQ H121 H10 H 0 0 N N N N N N -4.509 -0.534 16.255 11.431 -2.847 0.833 H121 A1JTQ 53 A1JTQ H122 H11 H 0 0 N N N N N N -5.901 -1.291 16.650 10.804 -1.933 -0.430 H122 A1JTQ 54 A1JTQ H201 H12 H 0 0 N N N N N N -1.783 11.601 13.125 -1.904 1.307 -0.589 H201 A1JTQ 55 A1JTQ H221 H13 H 0 0 N N N N N N 1.212 12.432 14.095 -3.661 0.254 2.442 H221 A1JTQ 56 A1JTQ H222 H14 H 0 0 N N N N N N 1.721 11.218 15.317 -4.334 1.863 2.087 H222 A1JTQ 57 A1JTQ H251 H15 H 0 0 N N N N N N 2.103 11.032 17.267 -5.381 -0.390 -1.631 H251 A1JTQ 58 A1JTQ H311 H16 H 0 0 N N N N N N 4.820 16.390 20.106 -10.100 -2.606 2.163 H311 A1JTQ 59 A1JTQ H312 H17 H 0 0 N N N N N N 3.421 15.832 21.084 -10.411 -0.844 2.155 H312 A1JTQ 60 A1JTQ H321 H18 H 0 0 N N N N N N 6.360 15.664 21.674 -12.309 -2.701 1.353 H321 A1JTQ 61 A1JTQ H322 H19 H 0 0 N N N N N N 4.963 15.704 22.803 -12.226 -1.049 0.659 H322 A1JTQ 62 A1JTQ H331 H20 H 0 0 N N N N N N 6.405 13.411 22.281 -11.867 -2.242 -1.344 H331 A1JTQ 63 A1JTQ H332 H21 H 0 0 N N N N N N 4.663 13.391 22.719 -11.200 -3.664 -0.487 H332 A1JTQ 64 A1JTQ H361 H22 H 0 0 N N N N N N 2.578 15.892 18.468 -7.993 -0.535 2.570 H361 A1JTQ 65 A1JTQ H371 H23 H 0 0 N N N N N N 0.952 15.179 16.730 -5.734 0.395 2.559 H371 A1JTQ 66 A1JTQ H401 H24 H 0 0 N N N N N N -2.929 8.993 10.166 0.253 4.564 -0.505 H401 A1JTQ 67 A1JTQ H411 H25 H 0 0 N N N N N N -0.813 9.069 9.297 1.728 5.220 1.257 H411 A1JTQ 68 A1JTQ H421 H26 H 0 0 N N N N N N -1.041 6.782 10.615 2.604 5.234 -1.050 H421 A1JTQ 69 A1JTQ H431 H27 H 0 0 N N N N N N -1.278 7.658 8.461 2.600 4.047 -3.123 H431 A1JTQ 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 A1JTQ C02 O01 SING N N 1 A1JTQ C06 N05 SING N N 2 A1JTQ C07 C06 DOUB Y N 3 A1JTQ C08 C07 SING Y N 4 A1JTQ C09 C08 DOUB Y N 5 A1JTQ O11 S10 DOUB N N 6 A1JTQ N12 S10 SING N N 7 A1JTQ O13 S10 DOUB N N 8 A1JTQ S10 C09 SING N N 9 A1JTQ C14 C09 SING Y N 10 A1JTQ C15 C14 DOUB Y N 11 A1JTQ N05 C04 SING N N 12 A1JTQ O16 C04 DOUB N N 13 A1JTQ C04 C03 SING N N 14 A1JTQ O17 C03 SING N N 15 A1JTQ C18 O17 SING N N 16 A1JTQ C20 N19 SING Y N 17 A1JTQ C21 C20 DOUB Y N 18 A1JTQ O23 C22 SING N N 19 A1JTQ C24 O23 SING N N 20 A1JTQ C25 C24 DOUB Y N 21 A1JTQ C26 C25 SING Y N 22 A1JTQ C28 O27 SING N N 23 A1JTQ C30 C29 DOUB N N 24 A1JTQ C31 C30 SING N N 25 A1JTQ C32 C31 SING N N 26 A1JTQ C33 C32 SING N N 27 A1JTQ C29 C28 SING N N 28 A1JTQ O34 C28 DOUB N N 29 A1JTQ O27 C26 SING N N 30 A1JTQ C35 C26 DOUB Y N 31 A1JTQ C36 C35 SING Y N 32 A1JTQ C37 C36 DOUB Y N 33 A1JTQ C22 C21 SING N N 34 A1JTQ N38 C21 SING Y N 35 A1JTQ N39 N38 DOUB Y N 36 A1JTQ N19 C18 SING N N 37 A1JTQ C40 C18 SING N N 38 A1JTQ O41 C40 SING N N 39 A1JTQ C03 C02 SING N N 40 A1JTQ C42 C02 SING N N 41 A1JTQ O43 C42 SING N N 42 A1JTQ C06 C15 SING Y N 43 A1JTQ N19 N39 SING Y N 44 A1JTQ C24 C37 SING Y N 45 A1JTQ C29 C33 SING N N 46 A1JTQ C30 C35 SING N N 47 A1JTQ C40 C42 SING N N 48 A1JTQ C14 H141 SING N N 49 A1JTQ C15 H151 SING N N 50 A1JTQ C18 H181 SING N N 51 A1JTQ O01 H011 SING N N 52 A1JTQ C02 H021 SING N N 53 A1JTQ C03 H031 SING N N 54 A1JTQ N05 H051 SING N N 55 A1JTQ C07 H071 SING N N 56 A1JTQ C08 H081 SING N N 57 A1JTQ N12 H121 SING N N 58 A1JTQ N12 H122 SING N N 59 A1JTQ C20 H201 SING N N 60 A1JTQ C22 H221 SING N N 61 A1JTQ C22 H222 SING N N 62 A1JTQ C25 H251 SING N N 63 A1JTQ C31 H311 SING N N 64 A1JTQ C31 H312 SING N N 65 A1JTQ C32 H321 SING N N 66 A1JTQ C32 H322 SING N N 67 A1JTQ C33 H331 SING N N 68 A1JTQ C33 H332 SING N N 69 A1JTQ C36 H361 SING N N 70 A1JTQ C37 H371 SING N N 71 A1JTQ C40 H401 SING N N 72 A1JTQ O41 H411 SING N N 73 A1JTQ C42 H421 SING N N 74 A1JTQ O43 H431 SING N N 75 # 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 A1JTQ InChI InChI 1.06 "InChI=1S/C27H27N5O10S/c28-43(38,39)16-7-4-13(5-8-16)29-25(36)24-22(34)21(33)23(35)26(42-24)32-11-14(30-31-32)12-40-15-6-9-18-17-2-1-3-19(17)27(37)41-20(18)10-15/h4-11,21-24,26,33-35H,1-3,12H2,(H,29,36)(H2,28,38,39)/t21-,22+,23+,24+,26-/m1/s1" A1JTQ InChIKey InChI 1.06 CYGIGIMNHYGPJS-MHQFVSHOSA-N A1JTQ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)n3cc(COc4ccc5C6=C(CCC6)C(=O)Oc5c4)nn3)cc1" A1JTQ SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)[CH]2O[CH]([CH](O)[CH](O)[CH]2O)n3cc(COc4ccc5C6=C(CCC6)C(=O)Oc5c4)nn3)cc1" A1JTQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C6=C5CCC6)O)O)O)S(=O)(=O)N" A1JTQ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)C2C(C(C(C(O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C6=C5CCC6)O)O)O)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id A1JTQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[(4-oxidanylidene-2,3-dihydro-1~{H}-cyclopenta[c]chromen-7-yl)oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(4-sulfamoylphenyl)oxane-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1JTQ "Create component" 2025-11-05 PDBE A1JTQ "Initial release" 2026-10-14 RCSB #