data_67R # _chem_comp.id 67R _chem_comp.name "5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl F N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-15 _chem_comp.pdbx_modified_date 2016-09-16 _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 455.914 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67R _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 5I58 _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 67R C01 C1 C 0 1 Y N N -17.995 -13.765 28.042 -6.071 1.795 1.182 C01 67R 1 67R C02 C2 C 0 1 Y N N -17.761 -12.940 26.990 -5.723 1.889 -0.156 C02 67R 2 67R C03 C3 C 0 1 Y N N -16.776 -12.002 27.032 -5.095 0.828 -0.782 C03 67R 3 67R C04 C4 C 0 1 Y N N -16.049 -11.893 28.135 -4.813 -0.325 -0.074 C04 67R 4 67R C05 C5 C 0 1 Y N N -16.304 -12.698 29.181 -5.160 -0.419 1.261 C05 67R 5 67R C06 C6 C 0 1 Y N N -17.279 -13.655 29.134 -5.788 0.640 1.890 C06 67R 6 67R C07 C7 C 0 1 N N N -16.323 -8.697 28.670 -1.783 -1.509 0.648 C07 67R 7 67R C08 C8 C 0 1 Y N N -17.695 -9.361 28.697 -0.288 -1.652 0.523 C08 67R 8 67R C09 C9 C 0 1 Y N N -18.454 -9.350 27.568 0.522 -0.526 0.569 C09 67R 9 67R C10 C10 C 0 1 Y N N -20.089 -10.493 28.580 2.374 -1.851 0.306 C10 67R 10 67R C11 C11 C 0 1 Y N N -19.344 -10.518 29.733 1.559 -2.981 0.266 C11 67R 11 67R C12 C12 C 0 1 N N N -21.485 -11.133 28.488 3.844 -1.991 0.184 C12 67R 12 67R C13 C13 C 0 1 N N N -23.681 -11.196 27.343 6.084 -1.036 0.103 C13 67R 13 67R C14 C14 C 0 1 Y N N -23.586 -12.589 26.773 6.727 0.325 0.177 C14 67R 14 67R C15 C15 C 0 1 Y N N -22.453 -13.436 26.783 7.142 0.939 1.290 C15 67R 15 67R C16 C16 C 0 1 Y N N -23.857 -14.871 25.710 7.737 2.549 -0.127 C16 67R 16 67R C17 C17 C 0 1 N N N -24.267 -16.120 25.044 8.313 3.874 -0.553 C17 67R 17 67R N18 N1 N 0 1 N N N -15.313 -9.513 29.250 -2.382 -1.458 -0.688 N18 67R 18 67R N19 N2 N 0 1 Y N N -19.605 -9.883 27.505 1.829 -0.647 0.461 N19 67R 19 67R N20 N3 N 0 1 Y N N -18.201 -9.973 29.796 0.248 -2.851 0.375 N20 67R 20 67R O21 O1 O 0 1 N N N -21.801 -12.004 29.257 4.340 -3.092 0.048 O21 67R 21 67R N22 N4 N 0 1 N N N -22.436 -10.672 27.463 4.631 -0.897 0.224 N22 67R 22 67R S23 S1 S 0 1 Y N N -24.764 -13.519 25.982 7.070 1.385 -1.187 S23 67R 23 67R N24 N5 N 0 1 Y N N -22.621 -14.633 26.190 7.673 2.129 1.092 N24 67R 24 67R S25 S2 S 0 1 N N N -14.774 -10.686 28.308 -4.013 -1.676 -0.873 S25 67R 25 67R O26 O2 O 0 1 N N N -13.623 -11.352 29.051 -4.350 -2.839 -0.128 O26 67R 26 67R O27 O3 O 0 1 N N N -14.287 -10.175 27.087 -4.282 -1.537 -2.261 O27 67R 27 67R CL CL1 CL 0 0 N N N -18.720 -13.152 25.619 -6.078 3.337 -1.046 CL 67R 28 67R F29 F1 F 0 1 N N N -18.934 -14.653 27.954 -6.680 2.832 1.796 F29 67R 29 67R H1 H1 H 0 1 N N N -16.590 -11.360 26.184 -4.824 0.901 -1.825 H1 67R 30 67R H2 H2 H 0 1 N N N -15.722 -12.585 30.084 -4.940 -1.321 1.813 H2 67R 31 67R H3 H3 H 0 1 N N N -17.455 -14.306 29.978 -6.058 0.566 2.933 H3 67R 32 67R H4 H4 H 0 1 N N N -16.052 -8.489 27.624 -2.185 -2.361 1.195 H4 67R 33 67R H5 H5 H 0 1 N N N -16.377 -7.751 29.229 -2.016 -0.589 1.185 H5 67R 34 67R H6 H6 H 0 1 N N N -18.060 -8.867 26.686 0.079 0.451 0.695 H6 67R 35 67R H7 H7 H 0 1 N N N -19.741 -11.013 30.607 1.997 -3.960 0.145 H7 67R 36 67R H8 H8 H 0 1 N N N -24.282 -10.565 26.671 6.327 -1.500 -0.853 H8 67R 37 67R H9 H9 H 0 1 N N N -24.159 -11.236 28.333 6.458 -1.659 0.915 H9 67R 38 67R H10 H10 H 0 1 N N N -21.517 -13.143 27.235 7.049 0.496 2.270 H10 67R 39 67R H11 H11 H 0 1 N N N -25.318 -16.040 24.729 7.527 4.629 -0.550 H11 67R 40 67R H12 H12 H 0 1 N N N -23.632 -16.291 24.162 9.101 4.168 0.141 H12 67R 41 67R H13 H13 H 0 1 N N N -24.157 -16.962 25.744 8.728 3.785 -1.556 H13 67R 42 67R H14 H14 H 0 1 N N N -15.687 -9.928 30.080 -1.823 -1.298 -1.464 H14 67R 43 67R H15 H15 H 0 1 N N N -22.154 -9.948 26.834 4.235 -0.019 0.332 H15 67R 44 # 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 67R C17 C16 SING N N 1 67R CL C02 SING N N 2 67R C16 S23 SING Y N 3 67R C16 N24 DOUB Y N 4 67R S23 C14 SING Y N 5 67R N24 C15 SING Y N 6 67R C14 C15 DOUB Y N 7 67R C14 C13 SING N N 8 67R C02 C03 DOUB Y N 9 67R C02 C01 SING Y N 10 67R C03 C04 SING Y N 11 67R O27 S25 DOUB N N 12 67R C13 N22 SING N N 13 67R N22 C12 SING N N 14 67R N19 C09 DOUB Y N 15 67R N19 C10 SING Y N 16 67R C09 C08 SING Y N 17 67R F29 C01 SING N N 18 67R C01 C06 DOUB Y N 19 67R C04 S25 SING N N 20 67R C04 C05 DOUB Y N 21 67R S25 O26 DOUB N N 22 67R S25 N18 SING N N 23 67R C12 C10 SING N N 24 67R C12 O21 DOUB N N 25 67R C10 C11 DOUB Y N 26 67R C07 C08 SING N N 27 67R C07 N18 SING N N 28 67R C08 N20 DOUB Y N 29 67R C06 C05 SING Y N 30 67R C11 N20 SING Y N 31 67R C03 H1 SING N N 32 67R C05 H2 SING N N 33 67R C06 H3 SING N N 34 67R C07 H4 SING N N 35 67R C07 H5 SING N N 36 67R C09 H6 SING N N 37 67R C11 H7 SING N N 38 67R C13 H8 SING N N 39 67R C13 H9 SING N N 40 67R C15 H10 SING N N 41 67R C17 H11 SING N N 42 67R C17 H12 SING N N 43 67R C17 H13 SING N N 44 67R N18 H14 SING N N 45 67R N22 H15 SING N N 46 # 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 67R SMILES ACDLabs 12.01 "c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F" 67R InChI InChI 1.03 "InChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)" 67R InChIKey InChI 1.03 BRNKHERDLJYUNK-UHFFFAOYSA-N 67R SMILES_CANONICAL CACTVS 3.385 "Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1" 67R SMILES CACTVS 3.385 "Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1" 67R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F" 67R SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F" # 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 67R "SYSTEMATIC NAME" ACDLabs 12.01 "5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide" 67R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[[(3-chloranyl-4-fluoranyl-phenyl)sulfonylamino]methyl]-~{N}-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 67R "Create component" 2016-02-15 RCSB 67R "Initial release" 2016-09-21 RCSB #