data_HNJ # _chem_comp.id HNJ _chem_comp.name "3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 327.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNJ _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 6E3U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 HNJ C1 C1 C 0 1 N N N 200.960 -116.451 232.478 -3.705 2.511 -1.385 C1 HNJ 1 HNJ C2 C2 C 0 1 N N N 199.912 -115.827 233.395 -4.863 2.374 -0.370 C2 HNJ 2 HNJ O1 O1 O 0 1 N N N 200.462 -116.684 241.832 3.444 -2.086 0.399 O1 HNJ 3 HNJ O2 O2 O 0 1 N N N 202.714 -117.743 241.829 3.051 -1.272 -1.944 O2 HNJ 4 HNJ C3 C3 C 0 1 N N N 199.865 -116.688 234.655 -4.647 0.954 0.212 C3 HNJ 5 HNJ C4 C4 C 0 1 N N N 201.676 -117.558 233.244 -2.646 1.491 -0.927 C4 HNJ 6 HNJ C5 C5 C 0 1 Y N N 201.063 -118.811 235.360 -2.770 -0.498 0.359 C5 HNJ 7 HNJ C6 C6 C 0 1 Y N N 201.045 -120.122 234.894 -3.720 -1.508 0.327 C6 HNJ 8 HNJ C7 C7 C 0 1 Y N N 201.143 -121.188 235.787 -3.325 -2.832 0.398 C7 HNJ 9 HNJ N1 N1 N 0 1 N N N 200.888 -117.732 234.473 -3.168 0.841 0.294 N1 HNJ 10 HNJ C8 C8 C 0 1 Y N N 201.352 -120.956 237.175 -1.984 -3.152 0.500 C8 HNJ 11 HNJ C9 C9 C 0 1 Y N N 201.398 -119.654 237.636 -1.030 -2.152 0.532 C9 HNJ 12 HNJ N2 N2 N 0 1 N N N 201.286 -117.302 237.276 -0.453 0.193 0.495 N2 HNJ 13 HNJ C10 C10 C 0 1 Y N N 201.214 -118.598 236.736 -1.417 -0.822 0.462 C10 HNJ 14 HNJ C11 C11 C 0 1 N N N 201.551 -117.019 238.627 0.858 -0.091 0.177 C11 HNJ 15 HNJ C12 C12 C 0 1 Y N N 202.386 -115.596 240.303 3.169 0.449 -0.020 C12 HNJ 16 HNJ C13 C13 C 0 1 Y N N 203.034 -114.523 240.873 4.290 1.225 0.061 C13 HNJ 17 HNJ C14 C14 C 0 1 Y N N 203.561 -113.566 239.994 4.192 2.527 0.530 C14 HNJ 18 HNJ C15 C15 C 0 1 Y N N 203.452 -113.712 238.604 2.958 3.023 0.910 C15 HNJ 19 HNJ C16 C16 C 0 1 Y N N 202.813 -114.819 238.068 1.826 2.243 0.831 C16 HNJ 20 HNJ C17 C17 C 0 1 Y N N 202.259 -115.748 238.932 1.906 0.925 0.357 C17 HNJ 21 HNJ N3 N3 N 0 1 N N N 201.279 -117.822 239.636 1.185 -1.258 -0.279 N3 HNJ 22 HNJ S1 S1 S 0 1 N N N 201.675 -117.016 241.086 2.836 -1.210 -0.541 S1 HNJ 23 HNJ H1 H1 H 0 1 N N N 201.686 -115.685 232.169 -4.053 2.271 -2.390 H1 HNJ 24 HNJ H2 H2 H 0 1 N N N 200.197 -114.796 233.651 -4.781 3.128 0.413 H2 HNJ 25 HNJ H3 H3 H 0 1 N N N 200.094 -116.079 235.542 -5.095 0.872 1.202 H3 HNJ 26 HNJ H4 H4 H 0 1 N N N 201.691 -118.489 232.658 -2.488 0.745 -1.706 H4 HNJ 27 HNJ H5 H5 H 0 1 N N N 200.955 -120.315 233.835 -4.768 -1.261 0.248 H5 HNJ 28 HNJ H6 H6 H 0 1 N N N 201.059 -122.201 235.421 -4.066 -3.617 0.373 H6 HNJ 29 HNJ H7 H7 H 0 1 N N N 201.473 -121.784 237.858 -1.681 -4.187 0.555 H7 HNJ 30 HNJ H8 H8 H 0 1 N N N 201.574 -119.453 238.682 0.016 -2.406 0.612 H8 HNJ 31 HNJ H9 H9 H 0 1 N N N 201.139 -116.530 236.658 -0.707 1.096 0.742 H9 HNJ 32 HNJ H10 H10 H 0 1 N N N 203.131 -114.423 241.944 5.248 0.826 -0.239 H10 HNJ 33 HNJ H11 H11 H 0 1 N N N 204.062 -112.698 240.396 5.073 3.148 0.599 H11 HNJ 34 HNJ H12 H12 H 0 1 N N N 203.867 -112.960 237.949 2.881 4.036 1.276 H12 HNJ 35 HNJ H13 H13 H 0 1 N N N 202.749 -114.954 236.998 0.871 2.649 1.132 H13 HNJ 36 HNJ H14 H14 H 0 1 N N N 200.470 -116.873 231.588 -3.295 3.520 -1.357 H14 HNJ 37 HNJ H15 H15 H 0 1 N N N 198.929 -115.824 232.901 -5.827 2.442 -0.873 H15 HNJ 38 HNJ H16 H16 H 0 1 N N N 198.870 -117.144 234.769 -5.057 0.198 -0.458 H16 HNJ 39 HNJ H17 H17 H 0 1 N N N 202.707 -117.259 233.484 -1.710 2.003 -0.704 H17 HNJ 40 # # 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 HNJ C1 C4 SING N N 1 HNJ C1 C2 SING N N 2 HNJ C4 N1 SING N N 3 HNJ C2 C3 SING N N 4 HNJ N1 C3 SING N N 5 HNJ N1 C5 SING N N 6 HNJ C6 C5 DOUB Y N 7 HNJ C6 C7 SING Y N 8 HNJ C5 C10 SING Y N 9 HNJ C7 C8 DOUB Y N 10 HNJ C10 N2 SING N N 11 HNJ C10 C9 DOUB Y N 12 HNJ C8 C9 SING Y N 13 HNJ N2 C11 SING N N 14 HNJ C16 C15 DOUB Y N 15 HNJ C16 C17 SING Y N 16 HNJ C15 C14 SING Y N 17 HNJ C11 C17 SING N N 18 HNJ C11 N3 DOUB N N 19 HNJ C17 C12 DOUB Y N 20 HNJ N3 S1 SING N N 21 HNJ C14 C13 DOUB Y N 22 HNJ C12 C13 SING Y N 23 HNJ C12 S1 SING N N 24 HNJ S1 O2 DOUB N N 25 HNJ S1 O1 DOUB N N 26 HNJ C1 H1 SING N N 27 HNJ C2 H2 SING N N 28 HNJ C3 H3 SING N N 29 HNJ C4 H4 SING N N 30 HNJ C6 H5 SING N N 31 HNJ C7 H6 SING N N 32 HNJ C8 H7 SING N N 33 HNJ C9 H8 SING N N 34 HNJ N2 H9 SING N N 35 HNJ C13 H10 SING N N 36 HNJ C14 H11 SING N N 37 HNJ C15 H12 SING N N 38 HNJ C16 H13 SING N N 39 HNJ C1 H14 SING N N 40 HNJ C2 H15 SING N N 41 HNJ C3 H16 SING N N 42 HNJ C4 H17 SING N N 43 # # 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 HNJ SMILES ACDLabs 12.01 "C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4" HNJ InChI InChI 1.03 "InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)" HNJ InChIKey InChI 1.03 LONXCUOJVJLTIP-UHFFFAOYSA-N HNJ SMILES_CANONICAL CACTVS 3.385 "O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14" HNJ SMILES CACTVS 3.385 "O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14" HNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4" HNJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4" # # 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 HNJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione" HNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HNJ "Create component" 2018-07-16 RCSB HNJ "Modify name" 2018-07-18 RCSB HNJ "Initial release" 2019-02-13 RCSB HNJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HNJ _pdbx_chem_comp_synonyms.name "(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##