data_EDB # _chem_comp.id EDB _chem_comp.name "2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H17 Cl2 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 486.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDB _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 3NNU _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 EDB C1 C1 C 0 1 Y N N 18.619 12.339 29.457 -4.238 -1.207 0.892 C1 EDB 1 EDB C2 C2 C 0 1 Y N N 19.307 11.380 30.212 -5.507 -1.751 0.860 C2 EDB 2 EDB C3 C3 C 0 1 Y N N 18.633 10.573 31.138 -6.562 -1.020 0.345 C3 EDB 3 EDB C4 C4 C 0 1 Y N N 17.257 10.730 31.276 -6.351 0.259 -0.140 C4 EDB 4 EDB C5 C5 C 0 1 Y N N 16.578 11.684 30.516 -5.082 0.809 -0.110 C5 EDB 5 EDB C6 C6 C 0 1 Y N N 17.215 12.479 29.582 -4.021 0.076 0.407 C6 EDB 6 EDB C13 C13 C 0 1 N N N 15.974 15.604 23.785 1.918 -2.276 0.013 C13 EDB 7 EDB C14 C14 C 0 1 N N N 16.091 14.589 24.726 0.612 -1.831 0.081 C14 EDB 8 EDB C15 C15 C 0 1 N N N 15.834 15.243 25.933 0.635 -0.443 0.271 C15 EDB 9 EDB N16 N16 N 0 1 N N N 15.581 16.559 25.653 1.954 -0.047 0.318 N16 EDB 10 EDB N17 N17 N 0 1 N N N 15.654 16.817 24.285 2.751 -1.188 0.157 N17 EDB 11 EDB C23 C23 C 0 1 Y N N 15.333 17.575 26.515 2.414 1.261 0.494 C23 EDB 12 EDB C24 C24 C 0 1 Y N N 14.376 18.576 26.280 3.778 1.521 0.522 C24 EDB 13 EDB C25 C25 C 0 1 Y N N 14.130 19.635 27.171 4.230 2.815 0.697 C25 EDB 14 EDB C26 C26 C 0 1 Y N N 14.857 19.761 28.359 3.325 3.850 0.843 C26 EDB 15 EDB C27 C27 C 0 1 Y N N 15.826 18.798 28.624 1.966 3.595 0.816 C27 EDB 16 EDB C28 C28 C 0 1 Y N N 16.038 17.752 27.721 1.508 2.305 0.636 C28 EDB 17 EDB N36 N36 N 0 1 N N N 15.835 14.809 27.228 -0.429 0.352 0.386 N36 EDB 18 EDB C38 C38 C 0 1 N N N 16.582 13.778 27.630 -1.655 -0.176 0.435 C38 EDB 19 EDB O40 O40 O 0 1 N N N 17.303 13.163 26.862 -1.797 -1.386 0.477 O40 EDB 20 EDB N42 N42 N 0 1 N N N 16.499 13.434 28.910 -2.736 0.630 0.438 N42 EDB 21 EDB C45 C45 C 0 1 Y N N 16.224 15.502 19.801 3.513 -5.836 -0.470 C45 EDB 22 EDB S46 S46 S 0 1 Y N N 15.934 16.614 21.101 4.011 -4.218 -0.259 S46 EDB 23 EDB C47 C47 C 0 1 Y N N 16.111 15.363 22.312 2.344 -3.664 -0.175 C47 EDB 24 EDB C48 C48 C 0 1 Y N N 16.396 14.116 21.770 1.509 -4.739 -0.312 C48 EDB 25 EDB C49 C49 C 0 1 Y N N 16.446 14.232 20.395 2.178 -5.930 -0.474 C49 EDB 26 EDB C56 C56 C 0 1 N N N 13.060 20.661 26.848 5.710 3.098 0.728 C56 EDB 27 EDB C58 C58 C 0 1 N N N 13.656 21.934 26.286 6.196 3.384 -0.670 C58 EDB 28 EDB O60 O60 O 0 1 N N N 13.271 23.028 26.672 5.417 3.360 -1.599 O60 EDB 29 EDB N62 N62 N 0 1 N N N 14.592 21.790 25.363 7.496 3.666 -0.886 N62 EDB 30 EDB CL64 CL64 CL 0 0 N N N 14.821 11.879 30.673 -4.815 2.413 -0.720 CL64 EDB 31 EDB CL66 CL66 CL 0 0 N N N 16.299 9.736 32.420 -7.678 1.173 -0.786 CL66 EDB 32 EDB H1 H1 H 0 1 N N N 19.163 12.976 28.775 -3.416 -1.777 1.298 H1 EDB 33 EDB H2 H2 H 0 1 N N N 20.372 11.261 30.078 -5.676 -2.748 1.237 H2 EDB 34 EDB H3 H3 H 0 1 N N N 19.169 9.846 31.731 -7.553 -1.448 0.321 H3 EDB 35 EDB H14 H14 H 0 1 N N N 16.324 13.547 24.564 -0.273 -2.446 0.001 H14 EDB 36 EDB HN17 HN17 H 0 0 N N N 16.347 17.506 24.070 3.721 -1.208 0.149 HN17 EDB 37 EDB H24 H24 H 0 1 N N N 13.800 18.530 25.368 4.485 0.712 0.409 H24 EDB 38 EDB H26 H26 H 0 1 N N N 14.673 20.575 29.045 3.681 4.861 0.979 H26 EDB 39 EDB H27 H27 H 0 1 N N N 16.414 18.859 29.528 1.263 4.406 0.930 H27 EDB 40 EDB H28 H28 H 0 1 N N N 16.799 17.026 27.967 0.447 2.107 0.610 H28 EDB 41 EDB HN42 HN42 H 0 0 N N N 15.827 13.937 29.453 -2.623 1.593 0.463 HN42 EDB 42 EDB H45 H45 H 0 1 N N N 16.234 15.731 18.746 4.185 -6.673 -0.589 H45 EDB 43 EDB H48 H48 H 0 1 N N N 16.553 13.207 22.331 0.432 -4.660 -0.294 H48 EDB 44 EDB H49 H49 H 0 1 N N N 16.651 13.368 19.780 1.664 -6.871 -0.595 H49 EDB 45 EDB H56 H56 H 0 1 N N N 12.374 20.233 26.102 5.901 3.962 1.363 H56 EDB 46 EDB H56A H56A H 0 0 N N N 12.514 20.904 27.771 6.237 2.230 1.125 H56A EDB 47 EDB HN62 HN62 H 0 0 N N N 15.016 22.596 24.951 8.118 3.684 -0.143 HN62 EDB 48 EDB HN6A HN6A H 0 0 N N N 14.876 20.875 25.078 7.809 3.850 -1.786 HN6A EDB 49 # 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 EDB C1 C2 DOUB Y N 1 EDB C1 C6 SING Y N 2 EDB C2 C3 SING Y N 3 EDB C3 C4 DOUB Y N 4 EDB C4 C5 SING Y N 5 EDB C4 CL66 SING N N 6 EDB C5 C6 DOUB Y N 7 EDB C5 CL64 SING N N 8 EDB C6 N42 SING N N 9 EDB C13 C14 DOUB N N 10 EDB C13 N17 SING N N 11 EDB C13 C47 SING N N 12 EDB C14 C15 SING N N 13 EDB C15 N16 SING N N 14 EDB C15 N36 DOUB N N 15 EDB N16 N17 SING N N 16 EDB N16 C23 SING N N 17 EDB C23 C24 DOUB Y N 18 EDB C23 C28 SING Y N 19 EDB C24 C25 SING Y N 20 EDB C25 C26 DOUB Y N 21 EDB C25 C56 SING N N 22 EDB C26 C27 SING Y N 23 EDB C27 C28 DOUB Y N 24 EDB N36 C38 SING N N 25 EDB C38 O40 DOUB N N 26 EDB C38 N42 SING N N 27 EDB C45 S46 SING Y N 28 EDB C45 C49 DOUB Y N 29 EDB S46 C47 SING Y N 30 EDB C47 C48 DOUB Y N 31 EDB C48 C49 SING Y N 32 EDB C56 C58 SING N N 33 EDB C58 O60 DOUB N N 34 EDB C58 N62 SING N N 35 EDB C1 H1 SING N N 36 EDB C2 H2 SING N N 37 EDB C3 H3 SING N N 38 EDB C14 H14 SING N N 39 EDB N17 HN17 SING N N 40 EDB C24 H24 SING N N 41 EDB C26 H26 SING N N 42 EDB C27 H27 SING N N 43 EDB C28 H28 SING N N 44 EDB N42 HN42 SING N N 45 EDB C45 H45 SING N N 46 EDB C48 H48 SING N N 47 EDB C49 H49 SING N N 48 EDB C56 H56 SING N N 49 EDB C56 H56A SING N N 50 EDB N62 HN62 SING N N 51 EDB N62 HN6A SING N N 52 # 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 EDB SMILES ACDLabs 12.01 "Clc1cccc(c1Cl)NC(=O)/N=C3/N(NC(c2sccc2)=C3)c4cc(ccc4)CC(=O)N" EDB SMILES_CANONICAL CACTVS 3.370 "NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4" EDB SMILES CACTVS 3.370 "NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4" EDB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N2/C(=N/C(=O)Nc3cccc(c3Cl)Cl)/C=C(N2)c4cccs4)CC(=O)N" EDB SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N2C(=NC(=O)Nc3cccc(c3Cl)Cl)C=C(N2)c4cccs4)CC(=O)N" EDB InChI InChI 1.03 "InChI=1S/C22H17Cl2N5O2S/c23-15-6-2-7-16(21(15)24)26-22(31)27-20-12-17(18-8-3-9-32-18)28-29(20)14-5-1-4-13(10-14)11-19(25)30/h1-10,12,28H,11H2,(H2,25,30)(H,26,31)/b27-20+" EDB InChIKey InChI 1.03 YEVPKQHEAVIPSH-NHFJDJAPSA-N # 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 EDB "SYSTEMATIC NAME" ACDLabs 12.01 "2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-(thiophen-2-yl)-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide" EDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[3-[(3E)-3-[(2,3-dichlorophenyl)carbamoylimino]-5-thiophen-2-yl-1H-pyrazol-2-yl]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EDB "Create component" 2010-06-29 RCSB EDB "Modify aromatic_flag" 2011-06-04 RCSB EDB "Modify descriptor" 2011-06-04 RCSB #