data_4C2 # _chem_comp.id 4C2 _chem_comp.name "N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 F3 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-26 _chem_comp.pdbx_modified_date 2015-03-06 _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 512.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4C2 _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 4YFN _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 4C2 C1 C1 C 0 1 N N N -87.494 -26.799 -22.706 3.260 0.697 -0.426 C1 4C2 1 4C2 C2 C2 C 0 1 Y N N -86.622 -23.885 -20.855 6.250 -1.012 -0.021 C2 4C2 2 4C2 C3 C3 C 0 1 Y N N -86.909 -22.761 -21.573 7.156 -0.074 0.346 C3 4C2 3 4C2 O4 O1 O 0 1 N N N -90.196 -28.625 -22.658 2.373 3.811 0.229 O4 4C2 4 4C2 C7 C4 C 0 1 N N N -88.169 -27.502 -23.665 2.170 1.322 0.195 C7 4C2 5 4C2 C8 C5 C 0 1 N N N -89.010 -28.711 -25.558 0.108 1.768 1.479 C8 4C2 6 4C2 C9 C6 C 0 1 N N N -89.957 -27.995 -26.485 -1.300 1.589 0.903 C9 4C2 7 4C2 C10 C7 C 0 1 N N N -89.194 -27.139 -27.442 -1.700 0.114 0.992 C10 4C2 8 4C2 C11 C8 C 0 1 N N N -90.124 -26.152 -29.403 -4.062 0.214 1.513 C11 4C2 9 4C2 C12 C9 C 0 1 Y N N -88.893 -26.363 -30.254 -5.445 0.031 0.943 C12 4C2 10 4C2 C13 C10 C 0 1 Y N N -88.854 -27.396 -31.165 -6.098 1.098 0.356 C13 4C2 11 4C2 C14 C11 C 0 1 Y N N -87.756 -27.594 -31.974 -7.365 0.928 -0.171 C14 4C2 12 4C2 C15 C12 C 0 1 Y N N -86.658 -26.762 -31.891 -7.977 -0.309 -0.113 C15 4C2 13 4C2 C16 C13 C 0 1 N N N -85.483 -26.970 -32.758 -9.358 -0.495 -0.688 C16 4C2 14 4C2 C19 C14 C 0 1 N N N -88.340 -26.153 -26.698 -0.729 -0.730 0.163 C19 4C2 15 4C2 C20 C15 C 0 1 N N N -87.380 -26.878 -25.796 0.686 -0.577 0.731 C20 4C2 16 4C2 C21 C16 C 0 1 N N N -89.162 -27.925 -22.669 2.715 2.670 -0.020 C21 4C2 17 4C2 C C17 C 0 1 N N N -88.405 -27.141 -21.604 3.872 2.011 -0.671 C 4C2 18 4C2 O O2 O 0 1 N N N -88.531 -26.949 -20.454 4.901 2.397 -1.193 O 4C2 19 4C2 N N1 N 0 1 N N N -86.298 -25.955 -22.667 3.612 -0.603 -0.689 N 4C2 20 4C2 S S1 S 0 1 N N N -85.622 -25.242 -21.358 5.093 -0.942 -1.348 S 4C2 21 4C2 O2 O3 O 0 1 N N N -84.438 -24.585 -21.816 5.451 0.187 -2.133 O2 4C2 22 4C2 O3 O4 O 0 1 N N N -85.512 -26.266 -20.364 5.006 -2.259 -1.875 O3 4C2 23 4C2 C5 C18 C 0 1 Y N N -87.203 -23.648 -19.589 6.453 -2.063 0.902 C5 4C2 24 4C2 C6 C19 C 0 1 N N N -87.188 -24.518 -18.378 5.708 -3.372 0.958 C6 4C2 25 4C2 N1 N2 N 0 1 Y N N -87.835 -22.511 -19.553 7.411 -1.676 1.695 N1 4C2 26 4C2 O1 O5 O 0 1 Y N N -87.653 -21.930 -20.818 7.814 -0.575 1.401 O1 4C2 27 4C2 C4 C20 C 0 1 N N N -86.631 -22.310 -22.954 7.380 1.267 -0.304 C4 4C2 28 4C2 N2 N3 N 0 1 N N N -88.098 -27.770 -24.887 1.023 0.852 0.784 N2 4C2 29 4C2 N3 N4 N 0 1 N N N -89.921 -25.969 -27.961 -3.063 -0.056 0.471 N3 4C2 30 4C2 C18 C21 C 0 1 Y N N -87.799 -25.524 -30.181 -6.058 -1.207 1.001 C18 4C2 31 4C2 C17 C22 C 0 1 Y N N -86.697 -25.719 -30.988 -7.324 -1.377 0.472 C17 4C2 32 4C2 F2 F1 F 0 1 N N N -85.576 -28.093 -33.489 -10.069 0.706 -0.590 F2 4C2 33 4C2 F1 F2 F 0 1 N N N -84.355 -27.039 -32.080 -9.257 -0.868 -2.033 F1 4C2 34 4C2 F F3 F 0 1 N N N -85.315 -25.974 -33.604 -10.030 -1.494 0.024 F 4C2 35 4C2 H1 H1 H 0 1 N N N -89.594 -29.248 -24.796 0.437 2.796 1.328 H1 4C2 36 4C2 H2 H2 H 0 1 N N N -88.416 -29.431 -26.140 0.101 1.539 2.544 H2 4C2 37 4C2 H3 H3 H 0 1 N N N -90.636 -27.363 -25.894 -2.006 2.192 1.474 H3 4C2 38 4C2 H4 H4 H 0 1 N N N -90.544 -28.736 -27.048 -1.310 1.907 -0.140 H4 4C2 39 4C2 H5 H5 H 0 1 N N N -88.647 -27.707 -28.209 -1.666 -0.209 2.032 H5 4C2 40 4C2 H6 H6 H 0 1 N N N -90.638 -25.256 -29.781 -3.949 1.239 1.868 H6 4C2 41 4C2 H7 H7 H 0 1 N N N -90.773 -27.030 -29.537 -3.917 -0.476 2.343 H7 4C2 42 4C2 H8 H8 H 0 1 N N N -89.700 -28.063 -31.247 -5.620 2.066 0.311 H8 4C2 43 4C2 H9 H9 H 0 1 N N N -87.755 -28.410 -32.681 -7.876 1.763 -0.629 H9 4C2 44 4C2 H10 H10 H 0 1 N N N -87.773 -25.545 -27.419 -1.028 -1.777 0.208 H10 4C2 45 4C2 H11 H11 H 0 1 N N N -88.984 -25.498 -26.093 -0.744 -0.391 -0.872 H11 4C2 46 4C2 H12 H12 H 0 1 N N N -86.685 -27.471 -26.410 0.725 -0.999 1.735 H12 4C2 47 4C2 H13 H13 H 0 1 N N N -86.813 -26.142 -25.207 1.396 -1.097 0.087 H13 4C2 48 4C2 H14 H14 H 0 1 N N N -85.571 -26.525 -23.051 2.994 -1.323 -0.490 H14 4C2 49 4C2 H15 H15 H 0 1 N N N -87.757 -24.034 -17.571 6.221 -4.109 0.341 H15 4C2 50 4C2 H16 H16 H 0 1 N N N -87.647 -25.489 -18.618 5.670 -3.725 1.989 H16 4C2 51 4C2 H17 H17 H 0 1 N N N -86.149 -24.674 -18.052 4.694 -3.229 0.586 H17 4C2 52 4C2 H18 H18 H 0 1 N N N -87.104 -21.331 -23.123 6.809 2.028 0.227 H18 4C2 53 4C2 H19 H19 H 0 1 N N N -85.544 -22.221 -23.099 8.441 1.516 -0.266 H19 4C2 54 4C2 H20 H20 H 0 1 N N N -87.038 -23.042 -23.667 7.054 1.226 -1.343 H20 4C2 55 4C2 H21 H21 H 0 1 N N N -89.387 -25.140 -27.798 -3.188 -0.977 0.080 H21 4C2 56 4C2 H23 H23 H 0 1 N N N -87.806 -24.702 -29.481 -5.545 -2.043 1.455 H23 4C2 57 4C2 H24 H24 H 0 1 N N N -85.855 -25.047 -30.912 -7.802 -2.345 0.517 H24 4C2 58 # 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 4C2 F C16 SING N N 1 4C2 F2 C16 SING N N 2 4C2 C16 F1 SING N N 3 4C2 C16 C15 SING N N 4 4C2 C14 C15 DOUB Y N 5 4C2 C14 C13 SING Y N 6 4C2 C15 C17 SING Y N 7 4C2 C13 C12 DOUB Y N 8 4C2 C17 C18 DOUB Y N 9 4C2 C12 C18 SING Y N 10 4C2 C12 C11 SING N N 11 4C2 C11 N3 SING N N 12 4C2 N3 C10 SING N N 13 4C2 C10 C19 SING N N 14 4C2 C10 C9 SING N N 15 4C2 C19 C20 SING N N 16 4C2 C9 C8 SING N N 17 4C2 C20 N2 SING N N 18 4C2 C8 N2 SING N N 19 4C2 N2 C7 SING N N 20 4C2 C7 C1 DOUB N N 21 4C2 C7 C21 SING N N 22 4C2 C4 C3 SING N N 23 4C2 C1 N SING N N 24 4C2 C1 C SING N N 25 4C2 C21 O4 DOUB N N 26 4C2 C21 C SING N N 27 4C2 N S SING N N 28 4C2 O2 S DOUB N N 29 4C2 C O DOUB N N 30 4C2 C3 C2 DOUB Y N 31 4C2 C3 O1 SING Y N 32 4C2 S C2 SING N N 33 4C2 S O3 DOUB N N 34 4C2 C2 C5 SING Y N 35 4C2 O1 N1 SING Y N 36 4C2 C5 N1 DOUB Y N 37 4C2 C5 C6 SING N N 38 4C2 C8 H1 SING N N 39 4C2 C8 H2 SING N N 40 4C2 C9 H3 SING N N 41 4C2 C9 H4 SING N N 42 4C2 C10 H5 SING N N 43 4C2 C11 H6 SING N N 44 4C2 C11 H7 SING N N 45 4C2 C13 H8 SING N N 46 4C2 C14 H9 SING N N 47 4C2 C19 H10 SING N N 48 4C2 C19 H11 SING N N 49 4C2 C20 H12 SING N N 50 4C2 C20 H13 SING N N 51 4C2 N H14 SING N N 52 4C2 C6 H15 SING N N 53 4C2 C6 H16 SING N N 54 4C2 C6 H17 SING N N 55 4C2 C4 H18 SING N N 56 4C2 C4 H19 SING N N 57 4C2 C4 H20 SING N N 58 4C2 N3 H21 SING N N 59 4C2 C18 H23 SING N N 60 4C2 C17 H24 SING N N 61 # 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 4C2 SMILES ACDLabs 12.01 "C=2(NS(c1c(noc1C)C)(=O)=O)C(C(=O)C=2N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)=O" 4C2 InChI InChI 1.03 "InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3" 4C2 InChIKey InChI 1.03 WFHJESWCVOQIPR-UHFFFAOYSA-N 4C2 SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)C(=O)C2=O" 4C2 SMILES CACTVS 3.385 "Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)C(=O)C2=O" 4C2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F" 4C2 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4)C(F)(F)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 4C2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide" 4C2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3,4-bis(oxidanylidene)-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4C2 "Create component" 2015-02-26 RCSB 4C2 "Initial release" 2015-03-11 RCSB #