data_W7E # _chem_comp.id W7E _chem_comp.name "2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-01 _chem_comp.pdbx_modified_date 2021-03-13 _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 514.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7E _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 4AL4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 W7E C28 C28 C 0 1 Y N N 31.771 11.834 56.085 -5.365 0.647 -0.505 C28 W7E 1 W7E C24 C24 C 0 1 Y N N 30.953 11.871 58.334 -5.663 -1.269 0.912 C24 W7E 2 W7E C27 C27 C 0 1 Y N N 30.890 10.810 55.790 -6.640 1.075 -0.190 C27 W7E 3 W7E C25 C25 C 0 1 Y N N 30.079 10.845 58.025 -6.940 -0.839 1.220 C25 W7E 4 W7E C5 C5 C 0 1 Y N N 43.849 11.239 54.313 9.129 2.560 0.029 C5 W7E 5 W7E C6 C6 C 0 1 Y N N 43.039 12.251 54.795 7.819 2.565 0.398 C6 W7E 6 W7E C8 C8 C 0 1 Y N N 41.494 10.636 55.686 7.782 0.162 0.417 C8 W7E 7 W7E C26 C26 C 0 1 Y N N 30.036 10.302 56.753 -7.427 0.333 0.671 C26 W7E 8 W7E C4 C4 C 0 1 Y N N 43.496 9.905 54.518 9.815 1.344 -0.160 C4 W7E 9 W7E C23 C23 C 0 1 Y N N 31.795 12.368 57.358 -4.874 -0.529 0.044 C23 W7E 10 W7E C7 C7 C 0 1 Y N N 41.865 11.959 55.478 7.131 1.369 0.596 C7 W7E 11 W7E C9 C9 C 0 1 Y N N 42.315 9.626 55.206 9.122 0.145 0.040 C9 W7E 12 W7E C2 C2 C 0 1 Y N N 43.575 7.681 54.437 11.489 -0.085 -0.626 C2 W7E 13 W7E C12 C12 C 0 1 N N N 39.923 12.920 56.697 4.940 0.443 0.521 C12 W7E 14 W7E C31 C31 C 0 1 N N N 28.670 6.962 55.350 -11.216 0.588 0.422 C31 W7E 15 W7E C34 C34 C 0 1 N N N 30.351 7.207 57.170 -9.530 0.777 -1.362 C34 W7E 16 W7E C17 C17 C 0 1 N N N 36.245 14.654 58.874 0.471 -1.533 0.071 C17 W7E 17 W7E C1 C1 C 0 1 N N N 44.101 6.322 54.117 12.886 -0.491 -1.018 C1 W7E 18 W7E C21 C21 C 0 1 N N N 32.573 14.099 58.870 -3.182 -2.174 0.333 C21 W7E 19 W7E C29 C29 C 0 1 N N N 29.037 9.226 56.408 -8.817 0.803 1.013 C29 W7E 20 W7E C14 C14 C 0 1 N N N 39.107 14.188 56.750 3.471 0.524 0.845 C14 W7E 21 W7E C20 C20 C 0 1 N N N 33.813 14.928 59.002 -1.760 -2.490 -0.134 C20 W7E 22 W7E C15 C15 C 0 1 N N N 38.574 14.466 58.135 2.743 -0.664 0.212 C15 W7E 23 W7E C30 C30 C 0 1 N N N 29.682 7.888 55.993 -9.814 0.220 0.009 C30 W7E 24 W7E N3 N3 N 0 1 Y N N 44.203 8.780 54.092 11.095 1.127 -0.520 N3 W7E 25 W7E N11 N11 N 0 1 N N N 41.048 13.011 55.955 5.784 1.390 0.977 N11 W7E 26 W7E N19 N19 N 0 1 N N N 35.012 14.140 58.749 -0.843 -1.461 0.361 N19 W7E 27 W7E N16 N16 N 0 1 N N N 37.228 13.935 58.312 1.314 -0.586 0.527 N16 W7E 28 W7E O13 O13 O 0 1 N N N 39.585 11.909 57.308 5.364 -0.474 -0.150 O13 W7E 29 W7E O32 O32 O 0 1 N N N 27.798 7.375 54.603 -11.399 1.248 1.416 O32 W7E 30 W7E O35 O35 O 0 1 N N N 31.514 6.846 57.116 -10.380 1.409 -1.944 O35 W7E 31 W7E O18 O18 O 0 1 N N N 36.456 15.720 59.448 0.896 -2.452 -0.601 O18 W7E 32 W7E O33 O33 O 0 1 N N N 28.828 5.709 55.645 -12.261 0.181 -0.316 O33 W7E 33 W7E O36 O36 O 0 1 N N N 29.608 7.082 58.226 -8.334 0.573 -1.936 O36 W7E 34 W7E O22 O22 O 0 1 N N N 32.664 13.396 57.626 -3.622 -0.955 -0.269 O22 W7E 35 W7E S10 S10 S 0 1 Y N N 42.104 7.904 55.326 10.234 -1.185 -0.269 S10 W7E 36 W7E H25 H25 H 0 1 N N N 29.419 10.461 58.789 -7.555 -1.415 1.896 H25 W7E 37 W7E H24 H24 H 0 1 N N N 30.977 12.281 59.333 -5.283 -2.184 1.341 H24 W7E 38 W7E H27 H27 H 0 1 N N N 30.868 10.400 54.791 -7.023 1.990 -0.617 H27 W7E 39 W7E H28 H28 H 0 1 N N N 32.437 12.214 55.324 -4.752 1.225 -1.181 H28 W7E 40 W7E H5 H5 H 0 1 N N N 44.755 11.481 53.778 9.645 3.497 -0.124 H5 W7E 41 W7E H6 H6 H 0 1 N N N 43.323 13.281 54.638 7.307 3.505 0.539 H6 W7E 42 W7E H8 H8 H 0 1 N N N 40.582 10.398 56.213 7.251 -0.766 0.570 H8 W7E 43 W7E H291 H291 H 0 0 N N N 28.402 9.047 57.288 -9.076 0.469 2.018 H291 W7E 44 W7E H292 H292 H 0 0 N N N 28.415 9.584 55.575 -8.854 1.891 0.971 H292 W7E 45 W7E H11 H11 H 0 1 N N N 41.339 13.936 55.713 5.458 2.086 1.569 H11 W7E 46 W7E H11C H11C H 0 0 N N N 45.052 6.415 53.573 13.501 -0.587 -0.123 H11C W7E 47 W7E H12C H12C H 0 0 N N N 44.266 5.764 55.050 12.854 -1.448 -1.540 H12C W7E 48 W7E H13C H13C H 0 0 N N N 43.372 5.785 53.492 13.315 0.266 -1.674 H13C W7E 49 W7E H141 H141 H 0 0 N N N 39.742 15.031 56.439 3.335 0.498 1.926 H141 W7E 50 W7E H142 H142 H 0 0 N N N 38.258 14.092 56.057 3.062 1.453 0.449 H142 W7E 51 W7E H30 H30 H 0 1 N N N 30.458 8.111 55.246 -9.715 -0.866 -0.013 H30 W7E 52 W7E H33 H33 H 0 1 N N N 28.171 5.192 55.194 -13.141 0.442 -0.012 H33 W7E 53 W7E H36 H36 H 0 1 N N N 30.111 6.675 58.922 -8.199 0.950 -2.816 H36 W7E 54 W7E H16 H16 H 0 1 N N N 37.031 13.004 58.004 0.976 0.148 1.064 H16 W7E 55 W7E H19 H19 H 0 1 N N N 34.913 13.184 58.473 -1.182 -0.727 0.898 H19 W7E 56 W7E H151 H151 H 0 0 N N N 39.241 13.999 58.874 2.878 -0.639 -0.869 H151 W7E 57 W7E H152 H152 H 0 0 N N N 38.552 15.554 58.297 3.152 -1.594 0.608 H152 W7E 58 W7E H201 H201 H 0 0 N N N 33.769 15.755 58.277 -1.458 -3.463 0.253 H201 W7E 59 W7E H202 H202 H 0 0 N N N 33.863 15.337 60.022 -1.732 -2.509 -1.224 H202 W7E 60 W7E H211 H211 H 0 0 N N N 32.507 13.384 59.703 -3.850 -2.985 0.041 H211 W7E 61 W7E H212 H212 H 0 0 N N N 31.684 14.747 58.872 -3.193 -2.068 1.418 H212 W7E 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 W7E C25 C24 SING Y N 1 W7E C25 C26 DOUB Y N 2 W7E C27 C28 DOUB Y N 3 W7E C27 C26 SING Y N 4 W7E C5 C6 SING Y N 5 W7E C5 C4 DOUB Y N 6 W7E C6 C7 DOUB Y N 7 W7E C24 C23 DOUB Y N 8 W7E C28 C23 SING Y N 9 W7E C8 C7 SING Y N 10 W7E C8 C9 DOUB Y N 11 W7E C26 C29 SING N N 12 W7E C4 C9 SING Y N 13 W7E C4 N3 SING Y N 14 W7E C7 N11 SING N N 15 W7E C23 O22 SING N N 16 W7E C9 S10 SING Y N 17 W7E C2 C1 SING N N 18 W7E C2 N3 DOUB Y N 19 W7E C2 S10 SING Y N 20 W7E C12 C14 SING N N 21 W7E C12 N11 SING N N 22 W7E C12 O13 DOUB N N 23 W7E C31 C30 SING N N 24 W7E C31 O32 DOUB N N 25 W7E C31 O33 SING N N 26 W7E C34 C30 SING N N 27 W7E C34 O35 DOUB N N 28 W7E C34 O36 SING N N 29 W7E C17 N16 SING N N 30 W7E C17 N19 SING N N 31 W7E C17 O18 DOUB N N 32 W7E C29 C30 SING N N 33 W7E C14 C15 SING N N 34 W7E C15 N16 SING N N 35 W7E C20 C21 SING N N 36 W7E C20 N19 SING N N 37 W7E C21 O22 SING N N 38 W7E C25 H25 SING N N 39 W7E C24 H24 SING N N 40 W7E C27 H27 SING N N 41 W7E C28 H28 SING N N 42 W7E C5 H5 SING N N 43 W7E C6 H6 SING N N 44 W7E C8 H8 SING N N 45 W7E C29 H291 SING N N 46 W7E C29 H292 SING N N 47 W7E N11 H11 SING N N 48 W7E C1 H11C SING N N 49 W7E C1 H12C SING N N 50 W7E C1 H13C SING N N 51 W7E C14 H141 SING N N 52 W7E C14 H142 SING N N 53 W7E C30 H30 SING N N 54 W7E O33 H33 SING N N 55 W7E O36 H36 SING N N 56 W7E N16 H16 SING N N 57 W7E N19 H19 SING N N 58 W7E C15 H151 SING N N 59 W7E C15 H152 SING N N 60 W7E C20 H201 SING N N 61 W7E C20 H202 SING N N 62 W7E C21 H211 SING N N 63 W7E C21 H212 SING N N 64 # # 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 W7E SMILES ACDLabs 12.01 "O=C(O)C(C(=O)O)Cc3ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)cc3" W7E InChI InChI 1.03 "InChI=1S/C24H26N4O7S/c1-14-27-19-7-4-16(13-20(19)36-14)28-21(29)8-9-25-24(34)26-10-11-35-17-5-2-15(3-6-17)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)" W7E InChIKey InChI 1.03 YPEMYPUMNYOIMU-UHFFFAOYSA-N W7E SMILES_CANONICAL CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1" W7E SMILES CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1" W7E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(cc3)CC(C(=O)O)C(=O)O" W7E SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(cc3)CC(C(=O)O)C(=O)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 W7E "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethoxy}benzyl)propanedioic acid" W7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic 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 W7E "Create component" 2012-03-01 EBI W7E "Modify descriptor" 2014-09-05 RCSB W7E "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W7E _pdbx_chem_comp_synonyms.name "2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##