data_I52 # _chem_comp.id I52 _chem_comp.name "N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H42 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SC-74020 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 574.732 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I52 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HOV _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 I52 C38 C38 C 0 1 N N N 0.253 11.466 15.730 2.021 0.065 12.140 C38 I52 1 I52 C39 C39 C 0 1 N N N 1.617 11.066 15.206 2.066 0.547 13.592 C39 I52 2 I52 C37 C37 C 0 1 N N N 0.139 11.271 17.236 0.888 0.781 11.401 C37 I52 3 I52 C35 C35 C 0 1 N N N 0.526 12.317 19.495 -0.289 1.014 9.210 C35 I52 4 I52 C36 C36 C 0 1 N N N 0.421 12.558 17.995 0.843 0.299 9.949 C36 I52 5 I52 C25 C25 C 0 1 N N N 9.833 25.032 22.409 -2.097 -1.235 -6.065 C25 I52 6 I52 C24 C24 C 0 1 N N N 10.307 24.042 24.642 -3.753 0.593 -5.672 C24 I52 7 I52 N8 N8 N 0 1 N N N 7.874 22.544 27.656 1.912 0.778 -6.260 N8 I52 8 I52 C7 C7 C 0 1 N N N 8.574 21.993 26.488 0.809 -0.020 -5.708 C7 I52 9 I52 C9 C9 C 0 1 N N N 6.524 21.961 27.926 2.178 0.256 -7.607 C9 I52 10 I52 C13 C13 C 0 1 N N N 7.809 24.039 27.629 3.099 0.477 -5.449 C13 I52 11 I52 O11 O11 O 0 1 N N N 5.777 23.635 26.237 4.560 0.598 -7.372 O11 I52 12 I52 C12 C12 C 0 1 N N N 6.658 24.650 26.787 4.326 1.141 -6.073 C12 I52 13 I52 C10 C10 C 0 1 N N N 5.333 22.663 27.217 3.428 0.926 -8.177 C10 I52 14 I52 C31 C31 C 0 1 Y N N 0.796 14.240 21.156 -1.112 -0.551 7.441 C31 I52 15 I52 C23 C23 C 0 1 N N N 9.292 24.112 23.505 -2.304 0.151 -5.455 C23 I52 16 I52 O26 O26 O 0 1 N N N 6.608 23.304 22.288 -1.287 2.250 -3.303 O26 I52 17 I52 C4 C4 C 0 1 N N R 8.913 22.704 22.924 -2.007 0.098 -3.955 C4 I52 18 I52 C6 C6 C 0 1 N N N 7.861 21.933 25.126 0.479 0.472 -4.298 C6 I52 19 I52 S14 S14 S 0 1 N N N 9.534 20.127 23.835 -0.294 -1.702 -2.889 S14 I52 20 I52 N5 N5 N 0 1 N N N 8.758 21.634 23.970 -0.620 -0.323 -3.747 N5 I52 21 I52 C3 C3 C 0 1 N N N 7.697 22.816 21.989 -2.211 1.465 -3.354 C3 I52 22 I52 O1 O1 O 0 1 N N N 6.832 22.382 19.835 -3.612 3.100 -2.308 O1 I52 23 I52 N2 N2 N 0 1 N N N 7.928 22.299 20.726 -3.420 1.816 -2.873 N2 I52 24 I52 O21 O21 O 0 1 N N N 10.595 20.259 22.852 0.999 -2.118 -3.303 O21 I52 25 I52 O41 O41 O 0 1 N N N 3.394 16.939 23.146 -1.141 -1.755 3.450 O41 I52 26 I52 C28 C28 C 0 1 N N N 3.883 16.290 22.230 -0.459 -0.795 3.751 C28 I52 27 I52 N27 N27 N 0 1 N N N 5.197 16.373 21.760 0.257 -0.155 2.806 N27 I52 28 I52 C29 C29 C 0 1 Y N N 3.009 15.308 21.529 -0.416 -0.330 5.153 C29 I52 29 I52 C33 C33 C 0 1 Y N N 2.783 13.453 19.889 0.399 1.203 6.812 C33 I52 30 I52 C34 C34 C 0 1 Y N N 3.596 14.428 20.558 0.366 0.771 5.502 C34 I52 31 I52 C30 C30 C 0 1 Y N N 1.605 15.215 21.826 -1.157 -0.990 6.134 C30 I52 32 I52 C32 C32 C 0 1 Y N N 1.377 13.351 20.184 -0.333 0.540 7.780 C32 I52 33 I52 C16 C16 C 0 1 Y N N 7.005 18.984 23.838 -1.240 -1.239 -0.371 C16 I52 34 I52 C18 C18 C 0 1 Y N N 6.259 17.209 22.229 0.127 -0.520 1.462 C18 I52 35 I52 C15 C15 C 0 1 Y N N 8.305 18.991 23.237 -0.130 -1.242 -1.196 C15 I52 36 I52 O22 O22 O 0 1 N N N 9.860 19.684 25.169 -1.474 -2.490 -2.962 O22 I52 37 I52 C20 C20 C 0 1 Y N N 8.592 18.114 22.141 1.108 -0.886 -0.694 C20 I52 38 I52 C17 C17 C 0 1 Y N N 5.992 18.102 23.341 -1.115 -0.879 0.956 C17 I52 39 I52 C19 C19 C 0 1 Y N N 7.571 17.227 21.641 1.239 -0.520 0.630 C19 I52 40 I52 H381 1H38 H 0 0 N N N -0.496 10.818 15.239 2.970 0.288 11.654 H381 I52 41 I52 H382 2H38 H 0 0 N N N 0.034 12.504 15.456 1.846 -1.010 12.120 H382 I52 42 I52 H391 1H39 H 0 0 N N N 1.654 11.172 14.118 2.873 0.037 14.119 H391 I52 43 I52 H392 2H39 H 0 0 N N N 1.823 10.014 15.441 2.241 1.622 13.613 H392 I52 44 I52 H393 3H39 H 0 0 N N N 2.408 11.684 15.643 1.117 0.323 14.079 H393 I52 45 I52 H371 1H37 H 0 0 N N N -0.898 10.962 17.461 -0.060 0.557 11.888 H371 I52 46 I52 H372 2H37 H 0 0 N N N 0.811 10.473 17.571 1.063 1.856 11.422 H372 I52 47 I52 H351 1H35 H 0 0 N N N -0.489 12.373 19.930 -1.238 0.791 9.697 H351 I52 48 I52 H352 2H35 H 0 0 N N N 0.905 11.309 19.707 -0.114 2.090 9.231 H352 I52 49 I52 H361 1H36 H 0 0 N N N -0.424 13.250 17.817 1.793 0.522 9.463 H361 I52 50 I52 H362 2H36 H 0 0 N N N 1.330 13.038 17.612 0.668 -0.776 9.929 H362 I52 51 I52 H251 1H25 H 0 0 N N N 9.319 25.995 22.397 -2.308 -1.198 -7.134 H251 I52 52 I52 H252 2H25 H 0 0 N N N 9.679 24.575 21.425 -1.065 -1.550 -5.910 H252 I52 53 I52 H253 3H25 H 0 0 N N N 10.905 25.209 22.531 -2.769 -1.947 -5.586 H253 I52 54 I52 H241 1H24 H 0 0 N N N 10.601 25.038 24.980 -4.425 -0.118 -5.194 H241 I52 55 I52 H242 2H24 H 0 0 N N N 11.223 23.543 24.298 -3.900 1.582 -5.238 H242 I52 56 I52 H243 3H24 H 0 0 N N N 9.928 23.473 25.497 -3.964 0.631 -6.741 H243 I52 57 I52 H71 1H7 H 0 1 N N N 8.879 20.964 26.752 1.106 -1.068 -5.666 H71 I52 58 I52 H72 2H7 H 0 1 N N N 9.506 22.557 26.389 -0.068 0.083 -6.344 H72 I52 59 I52 H91 1H9 H 0 1 N N N 6.361 22.078 29.010 2.335 -0.821 -7.554 H91 I52 60 I52 H92 2H9 H 0 1 N N N 6.505 20.883 27.732 1.326 0.467 -8.253 H92 I52 61 I52 H131 1H13 H 0 0 N N N 8.764 24.432 27.233 2.954 0.857 -4.438 H131 I52 62 I52 H132 2H13 H 0 0 N N N 7.718 24.393 28.664 3.249 -0.601 -5.413 H132 I52 63 I52 H121 1H12 H 0 0 N N N 6.036 25.273 27.448 5.197 0.961 -5.443 H121 I52 64 I52 H122 2H12 H 0 0 N N N 7.029 25.287 25.980 4.155 2.215 -6.155 H122 I52 65 I52 H101 1H10 H 0 0 N N N 4.716 21.920 26.683 3.594 0.577 -9.196 H101 I52 66 I52 H102 2H10 H 0 0 N N N 4.696 23.173 27.948 3.289 2.007 -8.183 H102 I52 67 I52 H31 H31 H 0 1 N N N -0.268 14.180 21.386 -1.685 -1.061 8.201 H31 I52 68 I52 H23 H23 H 0 1 N N N 8.379 24.583 23.899 -1.631 0.863 -5.934 H23 I52 69 I52 H4 H4 H 0 1 N N N 9.725 22.415 22.238 -2.679 -0.612 -3.476 H4 I52 70 I52 H61 1H6 H 0 1 N N N 7.125 21.120 25.183 0.182 1.520 -4.339 H61 I52 71 I52 H62 2H6 H 0 1 N N N 7.295 22.848 24.925 1.357 0.368 -3.661 H62 I52 72 I52 H1 H1 H 0 1 N N N 7.168 21.914 19.036 -4.536 3.147 -2.028 H1 I52 73 I52 H2 H2 H 0 1 N N N 8.830 21.884 20.455 -4.159 1.189 -2.913 H2 I52 74 I52 H27 H27 H 0 1 N N N 5.430 15.752 20.972 0.863 0.558 3.058 H27 I52 75 I52 H33 H33 H 0 1 N N N 3.241 12.793 19.154 1.004 2.055 7.083 H33 I52 76 I52 H34 H34 H 0 1 N N N 4.656 14.498 20.324 0.943 1.286 4.748 H34 I52 77 I52 H30 H30 H 0 1 N N N 1.140 15.874 22.555 -1.764 -1.843 5.870 H30 I52 78 I52 H16 H16 H 0 1 N N N 6.772 19.638 24.674 -2.206 -1.518 -0.765 H16 I52 79 I52 H20 H20 H 0 1 N N N 9.574 18.100 21.672 1.973 -0.890 -1.341 H20 I52 80 I52 H17 H17 H 0 1 N N N 5.014 18.114 23.820 -1.982 -0.877 1.599 H17 I52 81 I52 H19 H19 H 0 1 N N N 7.831 16.580 20.807 2.206 -0.242 1.021 H19 I52 82 # # 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 I52 C38 C39 SING N N 1 I52 C38 C37 SING N N 2 I52 C38 H381 SING N N 3 I52 C38 H382 SING N N 4 I52 C39 H391 SING N N 5 I52 C39 H392 SING N N 6 I52 C39 H393 SING N N 7 I52 C37 C36 SING N N 8 I52 C37 H371 SING N N 9 I52 C37 H372 SING N N 10 I52 C35 C36 SING N N 11 I52 C35 C32 SING N N 12 I52 C35 H351 SING N N 13 I52 C35 H352 SING N N 14 I52 C36 H361 SING N N 15 I52 C36 H362 SING N N 16 I52 C25 C23 SING N N 17 I52 C25 H251 SING N N 18 I52 C25 H252 SING N N 19 I52 C25 H253 SING N N 20 I52 C24 C23 SING N N 21 I52 C24 H241 SING N N 22 I52 C24 H242 SING N N 23 I52 C24 H243 SING N N 24 I52 N8 C7 SING N N 25 I52 N8 C9 SING N N 26 I52 N8 C13 SING N N 27 I52 C7 C6 SING N N 28 I52 C7 H71 SING N N 29 I52 C7 H72 SING N N 30 I52 C9 C10 SING N N 31 I52 C9 H91 SING N N 32 I52 C9 H92 SING N N 33 I52 C13 C12 SING N N 34 I52 C13 H131 SING N N 35 I52 C13 H132 SING N N 36 I52 O11 C12 SING N N 37 I52 O11 C10 SING N N 38 I52 C12 H121 SING N N 39 I52 C12 H122 SING N N 40 I52 C10 H101 SING N N 41 I52 C10 H102 SING N N 42 I52 C31 C30 DOUB Y N 43 I52 C31 C32 SING Y N 44 I52 C31 H31 SING N N 45 I52 C23 C4 SING N N 46 I52 C23 H23 SING N N 47 I52 O26 C3 DOUB N N 48 I52 C4 N5 SING N N 49 I52 C4 C3 SING N N 50 I52 C4 H4 SING N N 51 I52 C6 N5 SING N N 52 I52 C6 H61 SING N N 53 I52 C6 H62 SING N N 54 I52 S14 N5 SING N N 55 I52 S14 O21 DOUB N N 56 I52 S14 C15 SING N N 57 I52 S14 O22 DOUB N N 58 I52 C3 N2 SING N N 59 I52 O1 N2 SING N N 60 I52 O1 H1 SING N N 61 I52 N2 H2 SING N N 62 I52 O41 C28 DOUB N N 63 I52 C28 N27 SING N N 64 I52 C28 C29 SING N N 65 I52 N27 C18 SING N N 66 I52 N27 H27 SING N N 67 I52 C29 C34 DOUB Y N 68 I52 C29 C30 SING Y N 69 I52 C33 C34 SING Y N 70 I52 C33 C32 DOUB Y N 71 I52 C33 H33 SING N N 72 I52 C34 H34 SING N N 73 I52 C30 H30 SING N N 74 I52 C16 C15 DOUB Y N 75 I52 C16 C17 SING Y N 76 I52 C16 H16 SING N N 77 I52 C18 C17 DOUB Y N 78 I52 C18 C19 SING Y N 79 I52 C15 C20 SING Y N 80 I52 C20 C19 DOUB Y N 81 I52 C20 H20 SING N N 82 I52 C17 H17 SING N N 83 I52 C19 H19 SING N N 84 # # 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 I52 SMILES ACDLabs 10.04 "O=C(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C" I52 SMILES_CANONICAL CACTVS 3.341 "CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO" I52 SMILES CACTVS 3.341 "CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[CH](C(C)C)C(=O)NO" I52 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO" I52 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O)NO" I52 InChI InChI 1.03 "InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1" I52 InChIKey InChI 1.03 YJNCFXPJICILOK-HHHXNRCGSA-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 I52 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide" I52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxo-butan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentyl-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 I52 "Create component" 2000-12-19 RCSB I52 "Modify descriptor" 2011-06-04 RCSB I52 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id I52 _pdbx_chem_comp_synonyms.name SC-74020 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##