data_U2V # _chem_comp.id U2V _chem_comp.name "5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 Cl F3 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-10 _chem_comp.pdbx_modified_date 2020-07-24 _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 578.004 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U2V _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 6WII _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 U2V C13 C1 C 0 1 Y N N -8.028 -36.471 -6.427 -1.421 -2.254 0.889 C13 U2V 1 U2V C15 C2 C 0 1 Y N N -8.240 -34.102 -6.765 -3.145 -2.216 -0.777 C15 U2V 2 U2V C17 C3 C 0 1 Y N N -9.888 -35.582 -7.678 -0.919 -2.884 -1.369 C17 U2V 3 U2V C22 C4 C 0 1 N N N -4.939 -30.438 -5.359 -7.256 0.205 -0.132 C22 U2V 4 U2V C24 C5 C 0 1 N N N -2.753 -29.382 -6.023 -9.506 1.269 0.082 C24 U2V 5 U2V C26 C6 C 0 1 N N N -1.607 -27.600 -4.693 -11.744 2.317 0.286 C26 U2V 6 U2V C01 C7 C 0 1 Y N N -12.960 -38.196 -1.664 6.007 0.768 1.556 C01 U2V 7 U2V C02 C8 C 0 1 Y N N -13.343 -37.736 -2.892 5.410 0.742 0.302 C02 U2V 8 U2V C04 C9 C 0 1 N N N -13.189 -38.082 -5.352 3.572 -0.205 1.444 C04 U2V 9 U2V C05 C10 C 0 1 N N N -12.099 -37.645 -6.315 2.096 -0.578 1.272 C05 U2V 10 U2V C07 C11 C 0 1 N N N -10.417 -38.661 -4.877 2.625 -1.241 -1.106 C07 U2V 11 U2V C08 C12 C 0 1 N N N -11.511 -39.101 -3.924 4.081 -0.842 -0.840 C08 U2V 12 U2V C12 C13 C 0 1 Y N N -9.187 -36.659 -7.148 -0.514 -2.684 -0.062 C12 U2V 13 U2V C14 C14 C 0 1 Y N N -7.546 -35.186 -6.249 -2.736 -2.022 0.535 C14 U2V 14 U2V C16 C15 C 0 1 Y N N -9.422 -34.300 -7.460 -2.230 -2.642 -1.731 C16 U2V 15 U2V C19 C16 C 0 1 N N N -6.502 -32.295 -5.994 -5.180 -1.009 -0.527 C19 U2V 16 U2V C23 C17 C 0 1 N N N -4.259 -29.440 -6.301 -8.708 0.164 -0.612 C23 U2V 17 U2V C25 C18 C 0 1 N N N -2.522 -28.822 -4.619 -10.958 1.228 -0.398 C25 U2V 18 U2V C30 C19 C 0 1 Y N N -14.439 -36.912 -3.074 6.103 1.216 -0.805 C30 U2V 19 U2V C31 C20 C 0 1 Y N N -15.155 -36.533 -1.968 7.384 1.712 -0.655 C31 U2V 20 U2V C32 C21 C 0 1 Y N N -14.790 -36.970 -0.706 7.976 1.737 0.593 C32 U2V 21 U2V C33 C22 C 0 1 Y N N -13.686 -37.798 -0.562 7.288 1.265 1.698 C33 U2V 22 U2V C35 C23 C 0 1 N N N -16.358 -35.623 -2.180 8.136 2.226 -1.856 C35 U2V 23 U2V F36 F1 F 0 1 N N N -17.263 -36.260 -2.963 9.508 2.031 -1.665 F36 U2V 24 U2V F37 F2 F 0 1 N N N -15.947 -34.492 -2.811 7.721 1.533 -2.998 F37 U2V 25 U2V F38 F3 F 0 1 N N N -16.923 -35.336 -0.979 7.878 3.591 -2.019 F38 U2V 26 U2V N03 N1 N 0 1 N N N -12.604 -38.150 -4.039 4.115 0.239 0.154 N03 U2V 27 U2V N06 N2 N 0 1 N N N -10.971 -38.574 -6.213 1.985 -1.557 0.180 N06 U2V 28 U2V N18 N3 N 0 1 N N N -7.756 -32.737 -6.623 -4.477 -1.982 -1.139 N18 U2V 29 U2V N21 N4 N 0 1 N N N -6.176 -30.884 -5.972 -6.491 -0.853 -0.797 N21 U2V 30 U2V N28 N5 N 0 1 N N N -0.467 -27.496 -3.804 -13.056 2.473 0.016 N28 U2V 31 U2V O10 O1 O 0 1 N N N -8.780 -39.363 -7.158 1.160 -3.236 1.791 O10 U2V 32 U2V O11 O2 O 0 1 N N N -10.368 -38.483 -8.719 1.684 -3.891 -0.564 O11 U2V 33 U2V O20 O3 O 0 1 N N N -5.733 -33.024 -5.485 -4.631 -0.271 0.269 O20 U2V 34 U2V O27 O4 O 0 1 N N N -1.828 -26.732 -5.469 -11.197 3.053 1.079 O27 U2V 35 U2V O29 O5 O 0 1 N N N 0.376 -26.377 -3.874 -13.794 3.495 0.658 O29 U2V 36 U2V S09 S1 S 0 1 N N N -9.801 -38.331 -7.384 1.163 -2.979 0.393 S09 U2V 37 U2V CL34 CL1 CL 0 0 N N N -13.147 -38.396 1.016 8.033 1.306 3.266 CL34 U2V 38 U2V H1 H1 H 0 1 N N N -7.502 -37.316 -6.006 -1.102 -2.104 1.910 H1 U2V 39 U2V H2 H2 H 0 1 N N N -10.787 -35.746 -8.254 -0.207 -3.215 -2.110 H2 U2V 40 U2V H3 H3 H 0 1 N N N -4.277 -31.300 -5.192 -6.820 1.175 -0.374 H3 U2V 41 U2V H4 H4 H 0 1 N N N -5.157 -29.951 -4.397 -7.225 0.052 0.947 H4 U2V 42 U2V H5 H5 H 0 1 N N N -2.327 -30.394 -6.090 -9.476 1.116 1.161 H5 U2V 43 U2V H6 H6 H 0 1 N N N -2.267 -28.730 -6.764 -9.071 2.239 -0.160 H6 U2V 44 U2V H7 H7 H 0 1 N N N -12.110 -38.854 -1.559 5.469 0.405 2.418 H7 U2V 45 U2V H8 H8 H 0 1 N N N -14.012 -37.352 -5.359 3.661 0.600 2.173 H8 U2V 46 U2V H9 H9 H 0 1 N N N -13.574 -39.070 -5.644 4.129 -1.075 1.793 H9 U2V 47 U2V H10 H10 H 0 1 N N N -11.765 -36.629 -6.057 1.719 -1.016 2.196 H10 U2V 48 U2V H11 H11 H 0 1 N N N -12.491 -37.652 -7.343 1.520 0.313 1.024 H11 U2V 49 U2V H12 H12 H 0 1 N N N -9.597 -39.394 -4.863 2.100 -0.413 -1.582 H12 U2V 50 U2V H13 H13 H 0 1 N N N -10.033 -37.677 -4.571 2.598 -2.115 -1.757 H13 U2V 51 U2V H14 H14 H 0 1 N N N -11.861 -40.108 -4.194 4.630 -1.703 -0.460 H14 U2V 52 U2V H15 H15 H 0 1 N N N -11.129 -39.110 -2.893 4.539 -0.498 -1.768 H15 U2V 53 U2V H16 H16 H 0 1 N N N -6.626 -35.027 -5.706 -3.445 -1.691 1.279 H16 U2V 54 U2V H17 H17 H 0 1 N N N -9.979 -33.452 -7.831 -2.546 -2.798 -2.752 H17 U2V 55 U2V H18 H18 H 0 1 N N N -4.695 -28.442 -6.147 -8.738 0.317 -1.691 H18 U2V 56 U2V H19 H19 H 0 1 N N N -4.423 -29.755 -7.342 -9.143 -0.805 -0.371 H19 U2V 57 U2V H20 H20 H 0 1 N N N -3.487 -28.530 -4.179 -10.988 1.382 -1.477 H20 U2V 58 U2V H21 H21 H 0 1 N N N -2.051 -29.593 -3.991 -11.394 0.259 -0.157 H21 U2V 59 U2V H22 H22 H 0 1 N N N -14.723 -36.576 -4.060 5.642 1.196 -1.781 H22 U2V 60 U2V H23 H23 H 0 1 N N N -15.360 -36.669 0.160 8.978 2.125 0.707 H23 U2V 61 U2V H24 H24 H 0 1 N N N -8.343 -32.018 -6.995 -4.894 -2.521 -1.829 H24 U2V 62 U2V H25 H25 H 0 1 N N N -6.802 -30.219 -6.378 -6.929 -1.442 -1.432 H25 U2V 63 U2V H26 H26 H 0 1 N N N -0.282 -28.221 -3.141 -13.493 1.884 -0.619 H26 U2V 64 U2V H27 H27 H 0 1 N N N 0.061 -25.784 -4.547 -14.726 3.529 0.401 H27 U2V 65 # # 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 U2V O11 S09 DOUB N N 1 U2V C17 C16 DOUB Y N 2 U2V C17 C12 SING Y N 3 U2V C16 C15 SING Y N 4 U2V S09 O10 DOUB N N 5 U2V S09 C12 SING N N 6 U2V S09 N06 SING N N 7 U2V C12 C13 DOUB Y N 8 U2V C15 N18 SING N N 9 U2V C15 C14 DOUB Y N 10 U2V N18 C19 SING N N 11 U2V C13 C14 SING Y N 12 U2V C05 N06 SING N N 13 U2V C05 C04 SING N N 14 U2V C23 C24 SING N N 15 U2V C23 C22 SING N N 16 U2V N06 C07 SING N N 17 U2V C24 C25 SING N N 18 U2V C19 N21 SING N N 19 U2V C19 O20 DOUB N N 20 U2V N21 C22 SING N N 21 U2V O27 C26 DOUB N N 22 U2V C04 N03 SING N N 23 U2V C07 C08 SING N N 24 U2V C26 C25 SING N N 25 U2V C26 N28 SING N N 26 U2V N03 C08 SING N N 27 U2V N03 C02 SING N N 28 U2V O29 N28 SING N N 29 U2V C30 C02 DOUB Y N 30 U2V C30 C31 SING Y N 31 U2V F36 C35 SING N N 32 U2V C02 C01 SING Y N 33 U2V F37 C35 SING N N 34 U2V C35 C31 SING N N 35 U2V C35 F38 SING N N 36 U2V C31 C32 DOUB Y N 37 U2V C01 C33 DOUB Y N 38 U2V C32 C33 SING Y N 39 U2V C33 CL34 SING N N 40 U2V C13 H1 SING N N 41 U2V C17 H2 SING N N 42 U2V C22 H3 SING N N 43 U2V C22 H4 SING N N 44 U2V C24 H5 SING N N 45 U2V C24 H6 SING N N 46 U2V C01 H7 SING N N 47 U2V C04 H8 SING N N 48 U2V C04 H9 SING N N 49 U2V C05 H10 SING N N 50 U2V C05 H11 SING N N 51 U2V C07 H12 SING N N 52 U2V C07 H13 SING N N 53 U2V C08 H14 SING N N 54 U2V C08 H15 SING N N 55 U2V C14 H16 SING N N 56 U2V C16 H17 SING N N 57 U2V C23 H18 SING N N 58 U2V C23 H19 SING N N 59 U2V C25 H20 SING N N 60 U2V C25 H21 SING N N 61 U2V C30 H22 SING N N 62 U2V C32 H23 SING N N 63 U2V N18 H24 SING N N 64 U2V N21 H25 SING N N 65 U2V N28 H26 SING N N 66 U2V O29 H27 SING N N 67 # # 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 U2V SMILES ACDLabs 12.01 "c1cc(NC(NCCCCC(NO)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F)Cl)CC3)(=O)=O" U2V InChI InChI 1.03 "InChI=1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)" U2V InChIKey InChI 1.03 YNBLMVJKYWHKRJ-UHFFFAOYSA-N U2V SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F" U2V SMILES CACTVS 3.385 "ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F" U2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)C(F)(F)F" U2V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)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 U2V "SYSTEMATIC NAME" ACDLabs 12.01 "5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide" U2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[[4-[4-[3-chloranyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-~{N}-oxidanyl-pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U2V "Create component" 2020-04-10 RCSB U2V "Initial release" 2020-07-29 RCSB ##