data_88N # _chem_comp.id 88N _chem_comp.name "{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 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 2012-02-16 _chem_comp.pdbx_modified_date 2014-09-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces 0SN _chem_comp.formula_weight 497.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88N _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 4AJO _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 88N C23 C23 C 0 1 Y N N 14.921 -8.012 56.789 -5.374 -0.361 -1.535 C23 88N 1 88N C27 C27 C 0 1 Y N N 16.961 -7.080 57.560 -5.444 -0.794 0.819 C27 88N 2 88N C24 C24 C 0 1 Y N N 15.614 -8.751 55.849 -6.457 0.489 -1.411 C24 88N 3 88N C26 C26 C 0 1 Y N N 17.654 -7.813 56.616 -6.528 0.056 0.943 C26 88N 4 88N C5 C5 C 0 1 Y N N 6.860 0.605 61.879 9.581 -1.213 0.889 C5 88N 5 88N C6 C6 C 0 1 Y N N 8.103 0.720 61.283 8.427 -1.885 0.627 C6 88N 6 88N C8 C8 C 0 1 Y N N 9.185 0.088 63.338 7.466 0.084 -0.361 C8 88N 7 88N C22 C22 C 0 1 Y N N 15.584 -7.163 57.657 -4.868 -1.003 -0.420 C22 88N 8 88N C25 C25 C 0 1 Y N N 16.990 -8.652 55.740 -7.034 0.698 -0.172 C25 88N 9 88N C4 C4 C 0 1 Y N N 6.763 0.227 63.218 9.717 0.143 0.532 C4 88N 10 88N C7 C7 C 0 1 Y N N 9.263 0.466 62.002 7.359 -1.247 0.000 C7 88N 11 88N C9 C9 C 0 1 Y N N 7.936 -0.027 63.928 8.642 0.782 -0.098 C9 88N 12 88N C2 C2 C 0 1 Y N N 5.859 -0.293 65.186 10.642 2.179 0.286 C2 88N 13 88N C12 C12 C 0 1 N N N 11.584 -0.246 61.466 4.987 -1.325 -0.184 C12 88N 14 88N C17 C17 C 0 1 N N N 14.472 -2.664 59.769 0.082 -1.297 -0.326 C17 88N 15 88N C30 C30 C 0 1 N N N 18.104 -11.456 56.222 -9.654 -0.162 0.900 C30 88N 16 88N C33 C33 C 0 1 N N N 19.715 -11.030 54.369 -10.682 1.779 -0.209 C33 88N 17 88N C1 C1 C 0 1 N N N 4.790 -0.534 66.203 11.719 3.228 0.401 C1 88N 18 88N C21 C21 C 0 1 N N N 14.835 -6.364 58.700 -3.688 -1.930 -0.555 C21 88N 19 88N C28 C28 C 0 1 N N N 17.756 -9.461 54.728 -8.213 1.625 -0.036 C28 88N 20 88N C14 C14 C 0 1 N N N 12.729 0.093 60.539 3.711 -2.106 -0.366 C14 88N 21 88N C19 C19 C 0 1 N N N 14.417 -4.167 59.859 -1.194 -2.079 -0.508 C19 88N 22 88N C20 C20 C 0 1 N N N 15.071 -4.868 58.680 -2.392 -1.137 -0.370 C20 88N 23 88N C15 C15 C 0 1 N N N 14.024 -0.559 60.963 2.513 -1.164 -0.229 C15 88N 24 88N C29 C29 C 0 1 N N N 18.785 -10.402 55.382 -9.509 0.833 -0.222 C29 88N 25 88N N3 N3 N 0 1 Y N N 5.588 0.068 63.954 10.763 0.976 0.701 N3 88N 26 88N N11 N11 N 0 1 N N N 10.531 0.593 61.379 6.178 -1.951 -0.264 N11 88N 27 88N N16 N16 N 0 1 N N N 13.967 -2.008 60.817 1.273 -1.924 -0.406 N16 88N 28 88N O13 O13 O 0 1 N N N 11.639 -1.197 62.242 4.943 -0.132 0.033 O13 88N 29 88N O18 O18 O 0 1 N N N 14.943 -2.098 58.785 0.037 -0.105 -0.108 O18 88N 30 88N O31 O31 O 0 1 N N N 18.525 -11.747 57.328 -10.612 -0.109 1.635 O31 88N 31 88N O34 O34 O 0 1 N N N 20.602 -10.371 53.854 -10.501 2.965 -0.066 O34 88N 32 88N O32 O32 O 0 1 N N N 17.047 -11.978 55.683 -8.719 -1.108 1.084 O32 88N 33 88N O35 O35 O 0 1 N N N 19.510 -12.291 54.121 -11.929 1.303 -0.356 O35 88N 34 88N S10 S10 S 0 1 Y N N 7.542 -0.467 65.565 9.110 2.449 -0.416 S10 88N 35 88N H23 H23 H 0 1 N N N 13.846 -8.099 56.847 -4.926 -0.528 -2.503 H23 88N 36 88N H24 H24 H 0 1 N N N 15.074 -9.415 55.190 -6.852 0.991 -2.282 H24 88N 37 88N H27 H27 H 0 1 N N N 17.503 -6.432 58.233 -5.049 -1.296 1.690 H27 88N 38 88N H26 H26 H 0 1 N N N 18.729 -7.730 56.561 -6.978 0.218 1.911 H26 88N 39 88N H5 H5 H 0 1 N N N 5.966 0.808 61.308 10.398 -1.722 1.379 H5 88N 40 88N H6 H6 H 0 1 N N N 8.172 1.011 60.245 8.338 -2.924 0.907 H6 88N 41 88N H8 H8 H 0 1 N N N 10.082 -0.112 63.906 6.640 0.581 -0.847 H8 88N 42 88N H211 H211 H 0 0 N N N 13.759 -6.538 58.550 -3.748 -2.709 0.206 H211 88N 43 88N H212 H212 H 0 0 N N N 15.132 -6.739 59.690 -3.696 -2.387 -1.544 H212 88N 44 88N H281 H281 H 0 0 N N N 17.044 -10.066 54.148 -8.205 2.082 0.953 H281 88N 45 88N H282 H282 H 0 0 N N N 18.286 -8.772 54.054 -8.152 2.404 -0.796 H282 88N 46 88N H11 H11 H 0 1 N N N 10.660 1.402 60.806 6.217 -2.890 -0.504 H11 88N 47 88N H11C H11C H 0 0 N N N 3.804 -0.361 65.747 12.348 3.202 -0.488 H11C 88N 48 88N H12C H12C H 0 0 N N N 4.852 -1.572 66.561 11.259 4.212 0.492 H12C 88N 49 88N H13C H13C H 0 0 N N N 4.928 0.154 67.050 12.327 3.028 1.283 H13C 88N 50 88N H141 H141 H 0 0 N N N 12.476 -0.250 59.525 3.703 -2.563 -1.356 H141 88N 51 88N H142 H142 H 0 0 N N N 12.868 1.184 60.533 3.651 -2.885 0.394 H142 88N 52 88N H191 H191 H 0 0 N N N 14.932 -4.480 60.780 -1.202 -2.536 -1.497 H191 88N 53 88N H192 H192 H 0 0 N N N 13.362 -4.475 59.906 -1.255 -2.857 0.253 H192 88N 54 88N H16 H16 H 0 1 N N N 13.526 -2.539 61.540 1.308 -2.877 -0.580 H16 88N 55 88N H29 H29 H 0 1 N N N 19.400 -9.789 56.057 -9.479 0.305 -1.175 H29 88N 56 88N H32 H32 H 0 1 N N N 16.665 -12.610 56.281 -8.855 -1.724 1.816 H32 88N 57 88N H35 H35 H 0 1 N N N 20.150 -12.598 53.490 -12.649 1.948 -0.341 H35 88N 58 88N H201 H201 H 0 0 N N N 16.154 -4.680 58.713 -2.331 -0.358 -1.131 H201 88N 59 88N H202 H202 H 0 0 N N N 14.655 -4.456 57.748 -2.384 -0.680 0.619 H202 88N 60 88N H151 H151 H 0 0 N N N 14.841 -0.169 60.339 2.522 -0.707 0.761 H151 88N 61 88N H152 H152 H 0 0 N N N 14.219 -0.314 62.017 2.574 -0.386 -0.989 H152 88N 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 88N C23 C24 SING Y N 1 88N C23 C22 DOUB Y N 2 88N C27 C26 DOUB Y N 3 88N C27 C22 SING Y N 4 88N C24 C25 DOUB Y N 5 88N C26 C25 SING Y N 6 88N C5 C6 SING Y N 7 88N C5 C4 DOUB Y N 8 88N C6 C7 DOUB Y N 9 88N C8 C7 SING Y N 10 88N C8 C9 DOUB Y N 11 88N C22 C21 SING N N 12 88N C25 C28 SING N N 13 88N C4 C9 SING Y N 14 88N C4 N3 SING Y N 15 88N C7 N11 SING N N 16 88N C9 S10 SING Y N 17 88N C2 C1 SING N N 18 88N C2 N3 DOUB Y N 19 88N C2 S10 SING Y N 20 88N C12 C14 SING N N 21 88N C12 N11 SING N N 22 88N C12 O13 DOUB N N 23 88N C17 C19 SING N N 24 88N C17 N16 SING N N 25 88N C17 O18 DOUB N N 26 88N C30 C29 SING N N 27 88N C30 O31 DOUB N N 28 88N C30 O32 SING N N 29 88N C33 C29 SING N N 30 88N C33 O34 DOUB N N 31 88N C33 O35 SING N N 32 88N C21 C20 SING N N 33 88N C28 C29 SING N N 34 88N C14 C15 SING N N 35 88N C19 C20 SING N N 36 88N C15 N16 SING N N 37 88N C23 H23 SING N N 38 88N C24 H24 SING N N 39 88N C27 H27 SING N N 40 88N C26 H26 SING N N 41 88N C5 H5 SING N N 42 88N C6 H6 SING N N 43 88N C8 H8 SING N N 44 88N C21 H211 SING N N 45 88N C21 H212 SING N N 46 88N C28 H281 SING N N 47 88N C28 H282 SING N N 48 88N N11 H11 SING N N 49 88N C1 H11C SING N N 50 88N C1 H12C SING N N 51 88N C1 H13C SING N N 52 88N C14 H141 SING N N 53 88N C14 H142 SING N N 54 88N C19 H191 SING N N 55 88N C19 H192 SING N N 56 88N N16 H16 SING N N 57 88N C29 H29 SING N N 58 88N O32 H32 SING N N 59 88N O35 H35 SING N N 60 88N C20 H201 SING N N 61 88N C20 H202 SING N N 62 88N C15 H151 SING N N 63 88N C15 H152 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 88N SMILES ACDLabs 12.01 "O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C" 88N InChI InChI 1.03 "InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34)" 88N InChIKey InChI 1.03 SGFJAJFBGVAOFW-UHFFFAOYSA-N 88N SMILES_CANONICAL CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1" 88N SMILES CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1" 88N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O" 88N SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(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 88N "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid" 88N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-[4-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butyl]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 88N "Create component" 2012-02-16 EBI 88N "Modify descriptor" 2014-09-05 RCSB 88N "Other modification" 2014-09-12 EBI #