data_81V # _chem_comp.id 81V _chem_comp.name "N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 F2 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-14 _chem_comp.pdbx_modified_date 2017-08-04 _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 487.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 81V _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 5U86 _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 81V C10 C1 C 0 1 Y N N -8.128 19.499 -9.140 4.962 -1.677 -0.340 C10 81V 1 81V C13 C2 C 0 1 Y N N -9.507 19.600 -6.723 6.187 0.048 1.457 C13 81V 2 81V C15 C3 C 0 1 N N N -7.467 20.351 -5.457 8.427 -0.953 0.966 C15 81V 3 81V C17 C4 C 0 1 N N N -7.298 18.035 -4.673 10.556 -0.272 0.032 C17 81V 4 81V C20 C5 C 0 1 N N N -5.148 18.709 -2.985 9.456 2.248 -0.733 C20 81V 5 81V C21 C6 C 0 1 N N N -6.023 19.791 -3.621 8.783 1.352 0.310 C21 81V 6 81V C22 C7 C 0 1 Y N N -13.040 18.023 -12.242 -0.418 -1.416 -1.103 C22 81V 7 81V C26 C8 C 0 1 N N N -17.354 15.621 -16.334 -6.657 2.022 0.023 C26 81V 8 81V O01 O1 O 0 1 N N N -13.355 16.011 -16.542 -4.528 -1.088 -1.588 O01 81V 9 81V C02 C9 C 0 1 N N N -13.939 16.227 -15.487 -3.988 -0.337 -0.799 C02 81V 10 81V C03 C10 C 0 1 Y N N -13.161 16.909 -14.377 -2.529 -0.412 -0.589 C03 81V 11 81V C04 C11 C 0 1 Y N N -11.775 16.922 -14.474 -1.908 0.453 0.319 C04 81V 12 81V C05 C12 C 0 1 Y N N -11.028 17.474 -13.446 -0.558 0.387 0.510 C05 81V 13 81V C06 C13 C 0 1 Y N N -11.653 18.000 -12.327 0.205 -0.548 -0.199 C06 81V 14 81V C07 C14 C 0 1 N N N -10.852 18.475 -11.233 1.621 -0.618 0.002 C07 81V 15 81V C08 C15 C 0 1 N N N -10.205 18.815 -10.278 2.782 -0.674 0.166 C08 81V 16 81V C09 C16 C 0 1 Y N N -9.484 19.187 -9.096 4.198 -0.744 0.366 C09 81V 17 81V C11 C17 C 0 1 Y N N -7.470 19.859 -7.963 6.326 -1.738 -0.141 C11 81V 18 81V C12 C18 C 0 1 Y N N -8.152 19.904 -6.752 6.937 -0.879 0.755 C12 81V 19 81V C14 C19 C 0 1 Y N N -10.161 19.239 -7.889 4.823 0.121 1.269 C14 81V 20 81V N16 N1 N 0 1 N N N -6.601 19.307 -4.884 9.102 -0.054 0.020 N16 81V 21 81V C18 C20 C 0 1 N N N -6.397 17.025 -3.956 11.211 0.641 -1.008 C18 81V 22 81V O19 O2 O 0 1 N N N -5.871 17.535 -2.757 10.865 2.000 -0.729 O19 81V 23 81V C23 C21 C 0 1 Y N N -13.791 17.489 -13.280 -1.768 -1.347 -1.297 C23 81V 24 81V N24 N2 N 0 1 N N N -15.173 15.767 -15.213 -4.722 0.565 -0.116 N24 81V 25 81V C25 C22 C 0 1 N N S -15.917 15.071 -16.245 -6.170 0.639 -0.325 C25 81V 26 81V O27 O3 O 0 1 N N N -18.101 15.713 -15.360 -6.056 2.690 0.838 O27 81V 27 81V N28 N3 N 0 1 N N N -17.761 16.029 -17.531 -7.761 2.517 -0.571 N28 81V 28 81V O29 O4 O 0 1 N N N -19.068 16.513 -17.620 -8.157 3.855 -0.328 O29 81V 29 81V C30 C23 C 0 1 N N S -15.914 13.583 -15.943 -6.868 -0.388 0.569 C30 81V 30 81V O31 O5 O 0 1 N N N -14.564 13.109 -16.108 -6.516 -0.148 1.933 O31 81V 31 81V C32 C24 C 0 1 N N N -16.829 12.911 -16.962 -6.426 -1.797 0.169 C32 81V 32 81V C35 C25 C 0 1 N N N -16.442 13.269 -14.574 -8.383 -0.262 0.403 C35 81V 33 81V F33 F1 F 0 1 N N N -16.374 13.238 -18.168 -7.063 -2.736 0.987 F33 81V 34 81V F34 F2 F 0 1 N N N -16.657 11.614 -16.844 -6.770 -2.032 -1.167 F34 81V 35 81V H1 H1 H 0 1 N N N -7.590 19.463 -10.076 4.486 -2.352 -1.036 H1 81V 36 81V H2 H2 H 0 1 N N N -10.051 19.645 -5.791 6.671 0.715 2.155 H2 81V 37 81V H3 H3 H 0 1 N N N -6.854 21.239 -5.671 8.665 -0.651 1.987 H3 81V 38 81V H4 H4 H 0 1 N N N -8.242 20.610 -4.720 8.767 -1.975 0.802 H4 81V 39 81V H5 H5 H 0 1 N N N -8.195 18.214 -4.062 10.951 -0.039 1.020 H5 81V 40 81V H6 H6 H 0 1 N N N -7.595 17.622 -5.648 10.770 -1.312 -0.210 H6 81V 41 81V H7 H7 H 0 1 N N N -4.308 18.486 -3.659 9.050 2.026 -1.719 H7 81V 42 81V H8 H8 H 0 1 N N N -4.759 19.082 -2.026 9.270 3.294 -0.489 H8 81V 43 81V H9 H9 H 0 1 N N N -5.410 20.682 -3.821 9.150 1.610 1.304 H9 81V 44 81V H10 H10 H 0 1 N N N -6.836 20.054 -2.928 7.703 1.496 0.272 H10 81V 45 81V H11 H11 H 0 1 N N N -13.528 18.451 -11.379 0.170 -2.138 -1.650 H11 81V 46 81V H12 H12 H 0 1 N N N -11.285 16.506 -15.342 -2.497 1.175 0.865 H12 81V 47 81V H13 H13 H 0 1 N N N -9.951 17.494 -13.517 -0.079 1.055 1.211 H13 81V 48 81V H14 H14 H 0 1 N N N -6.419 20.105 -7.993 6.918 -2.459 -0.686 H14 81V 49 81V H15 H15 H 0 1 N N N -11.213 18.995 -7.857 4.239 0.845 1.818 H15 81V 50 81V H17 H17 H 0 1 N N N -6.986 16.124 -3.729 12.294 0.524 -0.964 H17 81V 51 81V H18 H18 H 0 1 N N N -5.564 16.759 -4.623 10.856 0.372 -2.003 H18 81V 52 81V H19 H19 H 0 1 N N N -14.870 17.524 -13.236 -2.248 -2.014 -1.997 H19 81V 53 81V H20 H20 H 0 1 N N N -15.573 15.904 -14.307 -4.291 1.164 0.513 H20 81V 54 81V H21 H21 H 0 1 N N N -15.428 15.230 -17.217 -6.398 0.426 -1.370 H21 81V 55 81V H22 H22 H 0 1 N N N -17.160 15.991 -18.330 -8.285 1.957 -1.165 H22 81V 56 81V H23 H23 H 0 1 N N N -19.475 16.486 -16.762 -8.960 4.119 -0.798 H23 81V 57 81V H24 H24 H 0 1 N N N -14.000 13.531 -15.471 -5.568 -0.211 2.112 H24 81V 58 81V H25 H25 H 0 1 N N N -17.869 13.228 -16.796 -5.346 -1.886 0.287 H25 81V 59 81V H26 H26 H 0 1 N N N -15.801 13.742 -13.816 -8.642 -0.345 -0.652 H26 81V 60 81V H27 H27 H 0 1 N N N -17.468 13.655 -14.479 -8.877 -1.058 0.961 H27 81V 61 81V H28 H28 H 0 1 N N N -16.445 12.179 -14.423 -8.712 0.705 0.783 H28 81V 62 # 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 81V F33 C32 SING N N 1 81V O29 N28 SING N N 2 81V N28 C26 SING N N 3 81V C32 F34 SING N N 4 81V C32 C30 SING N N 5 81V O01 C02 DOUB N N 6 81V C26 C25 SING N N 7 81V C26 O27 DOUB N N 8 81V C25 C30 SING N N 9 81V C25 N24 SING N N 10 81V O31 C30 SING N N 11 81V C30 C35 SING N N 12 81V C02 N24 SING N N 13 81V C02 C03 SING N N 14 81V C04 C03 DOUB Y N 15 81V C04 C05 SING Y N 16 81V C03 C23 SING Y N 17 81V C05 C06 DOUB Y N 18 81V C23 C22 DOUB Y N 19 81V C06 C22 SING Y N 20 81V C06 C07 SING N N 21 81V C07 C08 TRIP N N 22 81V C08 C09 SING N N 23 81V C10 C09 DOUB Y N 24 81V C10 C11 SING Y N 25 81V C09 C14 SING Y N 26 81V C11 C12 DOUB Y N 27 81V C14 C13 DOUB Y N 28 81V C12 C13 SING Y N 29 81V C12 C15 SING N N 30 81V C15 N16 SING N N 31 81V N16 C17 SING N N 32 81V N16 C21 SING N N 33 81V C17 C18 SING N N 34 81V C18 O19 SING N N 35 81V C21 C20 SING N N 36 81V C20 O19 SING N N 37 81V C10 H1 SING N N 38 81V C13 H2 SING N N 39 81V C15 H3 SING N N 40 81V C15 H4 SING N N 41 81V C17 H5 SING N N 42 81V C17 H6 SING N N 43 81V C20 H7 SING N N 44 81V C20 H8 SING N N 45 81V C21 H9 SING N N 46 81V C21 H10 SING N N 47 81V C22 H11 SING N N 48 81V C04 H12 SING N N 49 81V C05 H13 SING N N 50 81V C11 H14 SING N N 51 81V C14 H15 SING N N 52 81V C18 H17 SING N N 53 81V C18 H18 SING N N 54 81V C23 H19 SING N N 55 81V N24 H20 SING N N 56 81V C25 H21 SING N N 57 81V N28 H22 SING N N 58 81V O29 H23 SING N N 59 81V O31 H24 SING N N 60 81V C32 H25 SING N N 61 81V C35 H26 SING N N 62 81V C35 H27 SING N N 63 81V C35 H28 SING N N 64 # 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 81V SMILES ACDLabs 12.01 "c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3" 81V InChI InChI 1.03 "InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1" 81V InChIKey InChI 1.03 QNQLYOFTAZBSGC-BWKNWUBXSA-N 81V SMILES_CANONICAL CACTVS 3.385 "C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO" 81V SMILES CACTVS 3.385 "C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO" 81V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O" 81V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O" # 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 81V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide" 81V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S},3~{S})-4,4-bis(fluoranyl)-3-methyl-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 81V "Create component" 2016-12-14 RCSB 81V "Initial release" 2017-08-09 RCSB #