data_88V # _chem_comp.id 88V _chem_comp.name "(4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N4 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 2014-09-05 _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 498.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88V _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 4AJN _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 88V C23 C23 C 0 1 Y N N 14.993 -7.948 56.938 -5.434 -0.303 -0.986 C23 88V 1 88V C27 C27 C 0 1 Y N N 17.023 -7.021 57.740 -5.401 -0.618 1.387 C27 88V 2 88V C24 C24 C 0 1 Y N N 15.699 -8.697 56.017 -6.602 0.428 -0.873 C24 88V 3 88V C26 C26 C 0 1 Y N N 17.732 -7.773 56.821 -6.569 0.113 1.500 C26 88V 4 88V C5 C5 C 0 1 Y N N 7.074 0.669 61.941 9.609 -1.372 0.779 C5 88V 5 88V C6 C6 C 0 1 Y N N 8.312 0.756 61.327 8.399 -1.972 0.613 C6 88V 6 88V C8 C8 C 0 1 Y N N 9.404 0.029 63.348 7.522 0.012 -0.423 C8 88V 7 88V C22 C22 C 0 1 Y N N 15.643 -7.094 57.810 -4.833 -0.826 0.144 C22 88V 8 88V C25 C25 C 0 1 Y N N 17.078 -8.610 55.936 -7.169 0.636 0.370 C25 88V 9 88V C4 C4 C 0 1 Y N N 6.986 0.265 63.273 9.818 -0.047 0.346 C4 88V 10 88V C7 C7 C 0 1 Y N N 9.473 0.440 62.021 7.343 -1.289 0.012 C7 88V 11 88V C9 C9 C 0 1 Y N N 8.161 -0.049 63.957 8.755 0.636 -0.258 C9 88V 12 88V C2 C2 C 0 1 Y N N 6.098 -0.265 65.244 10.865 1.903 -0.053 C2 88V 13 88V C12 C12 C 0 1 N N N 11.773 -0.316 61.553 4.965 -1.207 -0.043 C12 88V 14 88V C30 C30 C 0 1 N N N 19.659 -11.133 54.554 -10.913 1.271 0.630 C30 88V 15 88V C33 C33 C 0 1 N N N 18.052 -11.452 56.364 -9.686 -0.112 -0.994 C33 88V 16 88V C17 C17 C 0 1 N N N 14.575 -2.693 59.834 0.073 -0.836 0.075 C17 88V 17 88V C1 C1 C 0 1 N N N 5.042 -0.494 66.268 12.016 2.877 -0.049 C1 88V 18 88V C21 C21 C 0 1 N N N 14.853 -6.271 58.810 -3.560 -1.623 0.021 C21 88V 19 88V C28 C28 C 0 1 N N N 17.832 -9.426 54.926 -8.442 1.433 0.493 C28 88V 20 88V C14 C14 C 0 1 N N N 13.032 0.079 60.814 3.631 -1.902 -0.116 C14 88V 21 88V C20 C20 C 0 1 N N N 15.073 -4.783 58.666 -2.358 -0.683 0.129 C20 88V 22 88V C15 C15 C 0 1 N N N 14.236 -0.718 61.258 2.509 -0.872 0.036 C15 88V 23 88V C29 C29 C 0 1 N N N 18.802 -10.428 55.574 -9.645 0.494 0.385 C29 88V 24 88V N3 N3 N 0 1 Y N N 5.819 0.135 64.026 10.926 0.716 0.417 N3 88V 25 88V N11 N11 N 0 1 N N N 10.737 0.529 61.388 6.104 -1.919 -0.153 N11 88V 26 88V N19 N19 N 0 1 N N N 14.606 -4.035 59.831 -1.120 -1.458 0.009 N19 88V 27 88V N16 N16 N 0 1 N N N 14.078 -2.131 60.949 1.212 -1.549 -0.036 N16 88V 28 88V O13 O13 O 0 1 N N N 11.726 -1.316 62.265 5.015 -0.005 0.116 O13 88V 29 88V O31 O31 O 0 1 N N N 19.575 -12.335 54.366 -10.859 2.454 0.868 O31 88V 30 88V O34 O34 O 0 1 N N N 17.123 -12.067 55.869 -10.647 0.068 -1.705 O34 88V 31 88V O18 O18 O 0 1 N N N 14.975 -2.028 58.880 0.123 0.369 0.233 O18 88V 32 88V O32 O32 O 0 1 N N N 20.526 -10.344 53.995 -12.101 0.648 0.585 O32 88V 33 88V O35 O35 O 0 1 N N N 18.503 -11.592 57.569 -8.656 -0.853 -1.433 O35 88V 34 88V S10 S10 S 0 1 Y N N 7.779 -0.519 65.587 9.318 2.249 -0.685 S10 88V 35 88V H23 H23 H 0 1 N N N 13.917 -8.031 56.978 -4.993 -0.470 -1.958 H23 88V 36 88V H24 H24 H 0 1 N N N 15.167 -9.360 55.351 -7.071 0.836 -1.756 H24 88V 37 88V H27 H27 H 0 1 N N N 17.555 -6.366 58.414 -4.932 -1.026 2.270 H27 88V 38 88V H26 H26 H 0 1 N N N 18.810 -7.706 56.794 -7.013 0.275 2.471 H26 88V 39 88V H5 H5 H 0 1 N N N 6.178 0.914 61.390 10.415 -1.914 1.251 H5 88V 40 88V H6 H6 H 0 1 N N N 8.376 1.073 60.297 8.255 -2.987 0.951 H6 88V 41 88V H8 H8 H 0 1 N N N 10.301 -0.224 63.893 6.705 0.543 -0.888 H8 88V 42 88V H211 H211 H 0 0 N N N 13.783 -6.481 58.667 -3.516 -2.363 0.820 H211 88V 43 88V H212 H212 H 0 0 N N N 15.153 -6.572 59.825 -3.541 -2.129 -0.944 H212 88V 44 88V H281 H281 H 0 0 N N N 17.108 -9.983 54.313 -8.462 1.939 1.459 H281 88V 45 88V H282 H282 H 0 0 N N N 18.408 -8.744 54.283 -8.486 2.173 -0.306 H282 88V 46 88V H11 H11 H 0 1 N N N 10.874 1.293 60.758 6.065 -2.869 -0.346 H11 88V 47 88V H11C H11C H 0 0 N N N 4.055 -0.277 65.833 12.591 2.764 -0.968 H11C 88V 48 88V H12C H12C H 0 0 N N N 5.074 -1.542 66.600 11.630 3.895 0.016 H12C 88V 49 88V H13C H13C H 0 0 N N N 5.216 0.168 67.129 12.658 2.676 0.809 H13C 88V 50 88V H141 H141 H 0 0 N N N 12.876 -0.087 59.738 3.535 -2.404 -1.079 H141 88V 51 88V H142 H142 H 0 0 N N N 13.228 1.146 60.996 3.559 -2.638 0.685 H142 88V 52 88V H29 H29 H 0 1 N N N 19.461 -9.872 56.257 -9.555 -0.299 1.128 H29 88V 53 88V H32 H32 H 0 1 N N N 21.086 -10.848 53.416 -12.886 1.188 0.749 H32 88V 54 88V H35 H35 H 0 1 N N N 17.997 -12.256 58.022 -8.728 -1.220 -2.324 H35 88V 55 88V H19 H19 H 0 1 N N N 14.303 -4.533 60.643 -1.160 -2.419 -0.118 H19 88V 56 88V H16 H16 H 0 1 N N N 13.578 -2.709 61.594 1.172 -2.510 -0.162 H16 88V 57 88V H201 H201 H 0 0 N N N 16.149 -4.596 58.535 -2.402 0.057 -0.671 H201 88V 58 88V H202 H202 H 0 0 N N N 14.528 -4.430 57.778 -2.378 -0.177 1.094 H202 88V 59 88V H151 H151 H 0 0 N N N 15.129 -0.336 60.742 2.605 -0.370 0.999 H151 88V 60 88V H152 H152 H 0 0 N N N 14.363 -0.601 62.344 2.580 -0.137 -0.766 H152 88V 61 # 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 88V C23 C24 SING Y N 1 88V C23 C22 DOUB Y N 2 88V C27 C26 DOUB Y N 3 88V C27 C22 SING Y N 4 88V C24 C25 DOUB Y N 5 88V C26 C25 SING Y N 6 88V C5 C6 SING Y N 7 88V C5 C4 DOUB Y N 8 88V C6 C7 DOUB Y N 9 88V C8 C7 SING Y N 10 88V C8 C9 DOUB Y N 11 88V C22 C21 SING N N 12 88V C25 C28 SING N N 13 88V C4 C9 SING Y N 14 88V C4 N3 SING Y N 15 88V C7 N11 SING N N 16 88V C9 S10 SING Y N 17 88V C2 C1 SING N N 18 88V C2 N3 DOUB Y N 19 88V C2 S10 SING Y N 20 88V C12 C14 SING N N 21 88V C12 N11 SING N N 22 88V C12 O13 DOUB N N 23 88V C30 C29 SING N N 24 88V C30 O31 DOUB N N 25 88V C30 O32 SING N N 26 88V C33 C29 SING N N 27 88V C33 O34 DOUB N N 28 88V C33 O35 SING N N 29 88V C17 N19 SING N N 30 88V C17 N16 SING N N 31 88V C17 O18 DOUB N N 32 88V C21 C20 SING N N 33 88V C28 C29 SING N N 34 88V C14 C15 SING N N 35 88V C20 N19 SING N N 36 88V C15 N16 SING N N 37 88V C23 H23 SING N N 38 88V C24 H24 SING N N 39 88V C27 H27 SING N N 40 88V C26 H26 SING N N 41 88V C5 H5 SING N N 42 88V C6 H6 SING N N 43 88V C8 H8 SING N N 44 88V C21 H211 SING N N 45 88V C21 H212 SING N N 46 88V C28 H281 SING N N 47 88V C28 H282 SING N N 48 88V N11 H11 SING N N 49 88V C1 H11C SING N N 50 88V C1 H12C SING N N 51 88V C1 H13C SING N N 52 88V C14 H141 SING N N 53 88V C14 H142 SING N N 54 88V C29 H29 SING N N 55 88V O32 H32 SING N N 56 88V O35 H35 SING N N 57 88V N19 H19 SING N N 58 88V N16 H16 SING N N 59 88V C20 H201 SING N N 60 88V C20 H202 SING N N 61 88V C15 H151 SING N N 62 88V C15 H152 SING N N 63 # 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 88V SMILES ACDLabs 12.01 "O=C(O)C(C(=O)O)Cc1ccc(cc1)CCNC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C" 88V InChI InChI 1.03 "InChI=1S/C24H26N4O6S/c1-14-27-19-7-6-17(13-20(19)35-14)28-21(29)9-11-26-24(34)25-10-8-15-2-4-16(5-3-15)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)" 88V InChIKey InChI 1.03 GADNEHRFYQNKCC-UHFFFAOYSA-N 88V SMILES_CANONICAL CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1" 88V SMILES CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1" 88V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O" 88V SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCc3ccc(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 88V "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid" 88V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethyl]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 88V "Create component" 2012-02-16 EBI 88V "Modify descriptor" 2014-09-05 RCSB #