data_88W # _chem_comp.id 88W _chem_comp.name "N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C14 H18 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-16 _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 306.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88W _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 4AJL _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 88W C1 C1 C 0 1 N N N 13.739 -5.674 58.118 9.019 0.352 -0.009 C1 88W 1 88W C14 C14 C 0 1 Y N N 7.049 0.373 61.962 -3.949 -2.033 -0.501 C14 88W 2 88W C13 C13 C 0 1 Y N N 8.291 0.574 61.381 -2.647 -2.358 -0.274 C13 88W 3 88W C2 C2 C 0 1 N N N 14.859 -5.152 58.972 7.659 1.017 -0.230 C2 88W 4 88W C17 C17 C 0 1 Y N N 9.403 -0.115 63.421 -2.174 -0.110 0.431 C17 88W 5 88W C15 C15 C 0 1 Y N N 6.970 -0.069 63.285 -4.411 -0.722 -0.268 C15 88W 6 88W C12 C12 C 0 1 Y N N 9.465 0.303 62.090 -1.746 -1.403 0.194 C12 88W 7 88W C16 C16 C 0 1 Y N N 8.152 -0.288 63.998 -3.505 0.233 0.207 C16 88W 8 88W C19 C19 C 0 1 Y N N 6.063 -0.629 65.246 -5.815 1.032 -0.148 C19 88W 9 88W C9 C9 C 0 1 N N N 11.782 -0.435 61.533 0.571 -0.861 0.182 C9 88W 10 88W C4 C4 C 0 1 N N N 14.581 -2.893 59.915 5.302 0.414 -0.100 C4 88W 11 88W C21 C21 C 0 1 N N N 5.031 -0.879 66.296 -7.129 1.757 -0.279 C21 88W 12 88W C8 C8 C 0 1 N N N 12.937 -0.081 60.620 2.014 -1.270 0.329 C8 88W 13 88W C7 C7 C 0 1 N N N 14.249 -0.724 61.048 2.918 -0.080 -0.001 C7 88W 14 88W N20 N20 N 0 1 Y N N 5.800 -0.282 64.011 -5.643 -0.203 -0.433 N20 88W 15 88W N3 N3 N 0 1 N N N 14.387 -4.226 60.003 6.592 0.048 0.032 N3 88W 16 88W N11 N11 N 0 1 N N N 10.709 0.381 61.414 -0.410 -1.753 0.424 N11 88W 17 88W N6 N6 N 0 1 N N N 14.189 -2.182 60.994 4.320 -0.478 0.142 N6 88W 18 88W O10 O10 O 0 1 N N N 11.847 -1.377 62.323 0.293 0.270 -0.154 O10 88W 19 88W O5 O5 O 0 1 N N N 15.081 -2.363 58.918 5.023 1.548 -0.437 O5 88W 20 88W S18 S18 S 0 1 Y N N 7.772 -0.752 65.635 -4.369 1.756 0.398 S18 88W 21 88W H11C H11C H 0 0 N N N 14.144 -6.363 57.362 9.090 0.004 1.021 H11C 88W 22 88W H12C H12C H 0 0 N N N 13.015 -6.209 58.750 9.123 -0.496 -0.687 H12C 88W 23 88W H13C H13C H 0 0 N N N 13.238 -4.833 57.617 9.812 1.073 -0.205 H13C 88W 24 88W H21 H21 H 0 1 N N N 15.357 -6.002 59.461 7.555 1.865 0.447 H21 88W 25 88W H22 H22 H 0 1 N N N 15.580 -4.627 58.328 7.588 1.365 -1.261 H22 88W 26 88W H6 H6 H 0 1 N N N 13.842 -2.676 61.791 4.543 -1.383 0.411 H6 88W 27 88W H71C H71C H 0 0 N N N 14.475 -0.416 62.080 2.734 0.241 -1.026 H71C 88W 28 88W H72C H72C H 0 0 N N N 15.049 -0.377 60.378 2.701 0.741 0.682 H72C 88W 29 88W H81 H81 H 0 1 N N N 13.064 1.012 60.623 2.198 -1.592 1.355 H81 88W 30 88W H82 H82 H 0 1 N N N 12.696 -0.420 59.602 2.231 -2.092 -0.354 H82 88W 31 88W H11 H11 H 0 1 N N N 10.806 1.136 60.766 -0.191 -2.637 0.757 H11 88W 32 88W H13 H13 H 0 1 N N N 8.353 0.944 60.368 -2.308 -3.367 -0.458 H13 88W 33 88W H17 H17 H 0 1 N N N 10.304 -0.299 63.987 -1.478 0.632 0.794 H17 88W 34 88W H14 H14 H 0 1 N N N 6.148 0.557 61.396 -4.632 -2.785 -0.868 H14 88W 35 88W H3 H3 H 0 1 N N N 13.905 -4.593 60.799 6.815 -0.857 0.301 H3 88W 36 88W H211 H211 H 0 0 N N N 5.527 -1.126 67.246 -7.683 1.677 0.657 H211 88W 37 88W H212 H212 H 0 0 N N N 4.416 0.023 66.427 -6.944 2.808 -0.502 H212 88W 38 88W H213 H213 H 0 0 N N N 4.390 -1.718 65.988 -7.712 1.311 -1.085 H213 88W 39 # # 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 88W C1 C2 SING N N 1 88W C2 N3 SING N N 2 88W N3 C4 SING N N 3 88W N3 H3 SING N N 4 88W C4 O5 DOUB N N 5 88W C4 N6 SING N N 6 88W N6 C7 SING N N 7 88W C7 C8 SING N N 8 88W C8 C9 SING N N 9 88W C9 O10 DOUB N N 10 88W C9 N11 SING N N 11 88W N11 C12 SING N N 12 88W C12 C13 SING Y N 13 88W C12 C17 DOUB Y N 14 88W C13 C14 DOUB Y N 15 88W C14 C15 SING Y N 16 88W C15 C16 DOUB Y N 17 88W C15 N20 SING Y N 18 88W C16 C17 SING Y N 19 88W C16 S18 SING Y N 20 88W S18 C19 SING Y N 21 88W C19 N20 DOUB Y N 22 88W C19 C21 SING N N 23 88W C1 H11C SING N N 24 88W C1 H12C SING N N 25 88W C1 H13C SING N N 26 88W C2 H21 SING N N 27 88W C2 H22 SING N N 28 88W N6 H6 SING N N 29 88W C7 H71C SING N N 30 88W C7 H72C SING N N 31 88W C8 H81 SING N N 32 88W C8 H82 SING N N 33 88W N11 H11 SING N N 34 88W C13 H13 SING N N 35 88W C17 H17 SING N N 36 88W C14 H14 SING N N 37 88W C21 H211 SING N N 38 88W C21 H212 SING N N 39 88W C21 H213 SING N N 40 # # 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 88W SMILES ACDLabs 12.01 "O=C(NCC)NCCC(=O)Nc1ccc2nc(sc2c1)C" 88W InChI InChI 1.03 "InChI=1S/C14H18N4O2S/c1-3-15-14(20)16-7-6-13(19)18-10-4-5-11-12(8-10)21-9(2)17-11/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)" 88W InChIKey InChI 1.03 FBTWWPKAGBUCIB-UHFFFAOYSA-N 88W SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1" 88W SMILES CACTVS 3.385 "CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1" 88W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCNC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C" 88W SMILES "OpenEye OEToolkits" 1.9.2 "CCNC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C" # # 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 88W "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide" 88W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(ethylcarbamoylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 88W "Create component" 2012-02-16 EBI 88W "Modify descriptor" 2014-09-05 RCSB 88W "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 88W _pdbx_chem_comp_synonyms.name "3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##