data_2PV # _chem_comp.id 2PV _chem_comp.name "(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-24 _chem_comp.pdbx_modified_date 2020-02-12 _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 219.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PV _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 4O5G _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 2PV OAC O1 O 0 1 N N N 56.942 460.787 30.758 0.218 1.424 -0.507 OAC 2PV 1 2PV CAN C1 C 0 1 N N N 57.942 460.298 30.245 1.219 0.767 -0.287 CAN 2PV 2 2PV NAI N1 N 0 1 N N N 57.964 458.986 29.947 2.432 1.291 -0.330 NAI 2PV 3 2PV CAM C2 C 0 1 N N N 59.115 458.591 29.404 3.507 0.482 -0.069 CAM 2PV 4 2PV NAA N2 N 0 1 N N N 59.402 457.353 29.010 4.764 0.833 -0.068 NAA 2PV 5 2PV SAJ S1 S 0 1 N N N 60.104 459.840 29.301 2.859 -1.133 0.266 SAJ 2PV 6 2PV CAO C3 C 0 1 N N N 59.087 460.951 29.959 1.163 -0.659 0.049 CAO 2PV 7 2PV CAD C4 C 0 1 N N N 59.524 462.221 30.069 0.061 -1.442 0.163 CAD 2PV 8 2PV CAL C5 C 0 1 Y N N 58.839 463.351 30.538 -1.277 -0.838 0.125 CAL 2PV 9 2PV CAG C6 C 0 1 Y N N 59.607 464.504 30.616 -2.313 -1.469 -0.576 CAG 2PV 10 2PV CAE C7 C 0 1 Y N N 59.074 465.693 31.088 -3.565 -0.899 -0.609 CAE 2PV 11 2PV CAK C8 C 0 1 Y N N 57.749 465.758 31.484 -3.803 0.303 0.052 CAK 2PV 12 2PV NAB N3 N 0 1 N N N 57.240 466.903 31.926 -5.071 0.876 0.015 NAB 2PV 13 2PV CAF C9 C 0 1 Y N N 56.966 464.618 31.416 -2.776 0.934 0.749 CAF 2PV 14 2PV CAH C10 C 0 1 Y N N 57.517 463.428 30.960 -1.522 0.368 0.793 CAH 2PV 15 2PV H1 H1 H 0 1 N N N 60.326 457.285 28.633 5.450 0.177 0.131 H1 2PV 16 2PV H3 H3 H 0 1 N N N 60.542 462.392 29.752 0.168 -2.510 0.282 H3 2PV 17 2PV H5 H5 H 0 1 N N N 60.640 464.474 30.303 -2.129 -2.401 -1.089 H5 2PV 18 2PV H6 H6 H 0 1 N N N 59.696 466.574 31.147 -4.364 -1.385 -1.149 H6 2PV 19 2PV H7 H7 H 0 1 N N N 56.279 466.770 32.167 -5.787 0.437 -0.470 H7 2PV 20 2PV H8 H8 H 0 1 N N N 57.747 467.203 32.734 -5.238 1.713 0.475 H8 2PV 21 2PV H9 H9 H 0 1 N N N 55.929 464.654 31.717 -2.965 1.866 1.260 H9 2PV 22 2PV H10 H10 H 0 1 N N N 56.903 462.540 30.933 -0.728 0.856 1.337 H10 2PV 23 2PV H11 H11 H 0 1 N N N 57.195 458.370 30.116 2.559 2.229 -0.541 H11 2PV 24 # # 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 2PV NAA CAM DOUB N N 1 2PV SAJ CAM SING N N 2 2PV SAJ CAO SING N N 3 2PV CAM NAI SING N N 4 2PV NAI CAN SING N N 5 2PV CAO CAD DOUB N E 6 2PV CAO CAN SING N N 7 2PV CAD CAL SING N N 8 2PV CAN OAC DOUB N N 9 2PV CAL CAG DOUB Y N 10 2PV CAL CAH SING Y N 11 2PV CAG CAE SING Y N 12 2PV CAH CAF DOUB Y N 13 2PV CAE CAK DOUB Y N 14 2PV CAF CAK SING Y N 15 2PV CAK NAB SING N N 16 2PV NAA H1 SING N N 17 2PV CAD H3 SING N N 18 2PV CAG H5 SING N N 19 2PV CAE H6 SING N N 20 2PV NAB H7 SING N N 21 2PV NAB H8 SING N N 22 2PV CAF H9 SING N N 23 2PV CAH H10 SING N N 24 2PV NAI H11 SING N N 25 # # 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 2PV InChI InChI 1.03 "InChI=1S/C10H9N3OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,11H2,(H2,12,13,14)/b8-5+" 2PV InChIKey InChI 1.03 QXOIZYPBCJHYLN-VMPITWQZSA-N 2PV SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)\C=C/2SC(=N)NC/2=O" 2PV SMILES CACTVS 3.385 "Nc1ccc(cc1)C=C2SC(=N)NC2=O" 2PV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\1/NC(=O)/C(=C\c2ccc(cc2)N)/S1" 2PV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=C2C(=O)NC(=N)S2)N" # _pdbx_chem_comp_identifier.comp_id 2PV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2PV "Create component" 2013-12-24 RCSB 2PV "Initial release" 2014-01-08 RCSB 2PV "Modify formula" 2020-02-12 RCSB ##