data_HB5 # _chem_comp.id HB5 _chem_comp.name "(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H33 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 2018-12-03 _chem_comp.pdbx_modified_date 2019-04-19 _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 551.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HB5 _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 6IC5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HB5 C5 C1 C 0 1 N N N 13.538 -19.017 -20.318 5.898 -0.554 0.179 C5 HB5 1 HB5 C6 C2 C 0 1 N N S 12.668 -19.032 -19.065 5.712 0.912 0.473 C6 HB5 2 HB5 C3 C3 C 0 1 N N N 16.345 -16.753 -21.370 4.557 -3.292 -1.600 C3 HB5 3 HB5 C2 C4 C 0 1 N N R 15.432 -17.239 -22.453 3.744 -3.644 -0.353 C2 HB5 4 HB5 C1 C5 C 0 1 N N R 15.717 -18.147 -21.223 5.003 -2.784 -0.228 C1 HB5 5 HB5 N38 N1 N 0 1 N N N 17.359 -19.368 -22.344 7.307 -3.510 -0.287 N38 HB5 6 HB5 C37 C6 C 0 1 N N N 16.511 -19.360 -21.379 6.223 -3.421 0.387 C37 HB5 7 HB5 N4 N2 N 0 1 N N N 14.713 -18.335 -20.203 4.823 -1.359 0.058 N4 HB5 8 HB5 O7 O1 O 0 1 N N N 13.160 -19.635 -21.320 7.014 -1.010 0.047 O7 HB5 9 HB5 C9 C7 C 0 1 N N N 13.246 -20.119 -18.153 5.353 1.650 -0.819 C9 HB5 10 HB5 C10 C8 C 0 1 Y N N 12.387 -20.439 -16.954 5.048 3.092 -0.506 C10 HB5 11 HB5 S36 S1 S 0 1 Y N N 12.001 -19.168 -15.837 3.460 3.726 -0.095 S36 HB5 12 HB5 C35 C9 C 0 1 Y N N 11.106 -20.267 -14.796 4.117 5.348 0.070 C35 HB5 13 HB5 C34 C10 C 0 1 Y N N 11.157 -21.542 -15.311 5.427 5.328 -0.179 C34 HB5 14 HB5 C33 C11 C 0 1 Y N N 11.886 -21.640 -16.546 5.942 4.082 -0.493 C33 HB5 15 HB5 N8 N3 N 0 1 N N N 11.246 -19.326 -19.336 6.958 1.463 1.021 N8 HB5 16 HB5 C11 C12 C 0 1 Y N N 14.152 -16.472 -22.705 2.413 -2.960 -0.174 C11 HB5 17 HB5 C16 C13 C 0 1 Y N N 13.729 -16.223 -24.022 2.048 -1.930 -1.022 C16 HB5 18 HB5 C15 C14 C 0 1 Y N N 12.556 -15.490 -24.267 0.831 -1.300 -0.862 C15 HB5 19 HB5 C14 C15 C 0 1 Y N N 11.735 -15.033 -23.191 -0.031 -1.704 0.156 C14 HB5 20 HB5 C13 C16 C 0 1 Y N N 12.196 -15.256 -21.886 0.342 -2.742 1.007 C13 HB5 21 HB5 C12 C17 C 0 1 Y N N 13.377 -15.986 -21.643 1.559 -3.369 0.834 C12 HB5 22 HB5 C17 C18 C 0 1 Y N N 10.522 -14.223 -23.449 -1.342 -1.030 0.333 C17 HB5 23 HB5 C22 C19 C 0 1 Y N N 9.790 -14.359 -24.640 -1.717 0.005 -0.522 C22 HB5 24 HB5 C21 C20 C 0 1 Y N N 8.666 -13.556 -24.909 -2.937 0.628 -0.353 C21 HB5 25 HB5 C20 C21 C 0 1 Y N N 8.287 -12.581 -23.951 -3.786 0.227 0.663 C20 HB5 26 HB5 C19 C22 C 0 1 Y N N 9.023 -12.402 -22.759 -3.418 -0.799 1.514 C19 HB5 27 HB5 C18 C23 C 0 1 Y N N 10.139 -13.227 -22.514 -2.204 -1.433 1.350 C18 HB5 28 HB5 S23 S2 S 0 1 N N N 6.903 -11.501 -24.267 -5.342 1.027 0.873 S23 HB5 29 HB5 O31 O2 O 0 1 N N N 6.053 -12.139 -25.256 -5.716 0.827 2.229 O31 HB5 30 HB5 O32 O3 O 0 1 N N N 6.462 -10.908 -23.010 -5.214 2.314 0.284 O32 HB5 31 HB5 N24 N4 N 0 1 N N N 7.694 -10.206 -25.093 -6.446 0.201 -0.044 N24 HB5 32 HB5 C29 C24 C 0 1 N N N 8.071 -10.390 -26.511 -6.691 0.572 -1.446 C29 HB5 33 HB5 C28 C25 C 0 1 N N N 8.323 -9.016 -27.164 -8.201 0.738 -1.649 C28 HB5 34 HB5 N27 N5 N 0 1 N N N 9.403 -8.290 -26.431 -8.889 -0.480 -1.199 N27 HB5 35 HB5 C30 C26 C 0 1 N N N 10.754 -8.928 -26.548 -10.318 -0.431 -1.534 C30 HB5 36 HB5 C26 C27 C 0 1 N N N 8.975 -8.001 -25.032 -8.692 -0.702 0.240 C26 HB5 37 HB5 C25 C28 C 0 1 N N N 8.512 -9.270 -24.279 -7.203 -0.927 0.520 C25 HB5 38 HB5 H1 H1 H 0 1 N N N 12.754 -18.059 -18.558 4.908 1.038 1.198 H1 HB5 39 HB5 H2 H2 H 0 1 N N N 17.423 -16.659 -21.567 5.146 -4.086 -2.059 H2 HB5 40 HB5 H3 H3 H 0 1 N N N 16.020 -15.936 -20.709 4.130 -2.565 -2.291 H3 HB5 41 HB5 H4 H4 H 0 1 N N N 15.947 -17.567 -23.368 3.798 -4.671 0.009 H4 HB5 42 HB5 H5 H5 H 0 1 N N N 17.347 -18.512 -22.861 7.344 -3.167 -1.193 H5 HB5 43 HB5 H6 H6 H 0 1 N N N 16.393 -20.206 -20.719 6.182 -3.803 1.396 H6 HB5 44 HB5 H7 H7 H 0 1 N N N 14.900 -17.919 -19.313 3.930 -0.993 0.160 H7 HB5 45 HB5 H8 H8 H 0 1 N N N 13.368 -21.038 -18.745 6.193 1.598 -1.512 H8 HB5 46 HB5 H9 H9 H 0 1 N N N 14.229 -19.781 -17.793 4.479 1.183 -1.273 H9 HB5 47 HB5 H10 H10 H 0 1 N N N 10.593 -19.984 -13.889 3.547 6.227 0.333 H10 HB5 48 HB5 H11 H11 H 0 1 N N N 10.692 -22.391 -14.832 6.041 6.216 -0.137 H11 HB5 49 HB5 H12 H12 H 0 1 N N N 12.022 -22.563 -17.091 6.987 3.923 -0.712 H12 HB5 50 HB5 H13 H13 H 0 1 N N N 10.734 -19.321 -18.477 7.182 1.037 1.908 H13 HB5 51 HB5 H14 H14 H 0 1 N N N 10.873 -18.631 -19.950 7.719 1.358 0.367 H14 HB5 52 HB5 H16 H16 H 0 1 N N N 14.310 -16.598 -24.852 2.717 -1.618 -1.810 H16 HB5 53 HB5 H17 H17 H 0 1 N N N 12.270 -15.268 -25.285 0.547 -0.496 -1.524 H17 HB5 54 HB5 H18 H18 H 0 1 N N N 11.636 -14.861 -21.051 -0.323 -3.059 1.797 H18 HB5 55 HB5 H19 H19 H 0 1 N N N 13.689 -16.173 -20.626 1.847 -4.177 1.490 H19 HB5 56 HB5 H20 H20 H 0 1 N N N 10.097 -15.097 -25.366 -1.054 0.319 -1.314 H20 HB5 57 HB5 H21 H21 H 0 1 N N N 8.105 -13.679 -25.824 -3.228 1.430 -1.014 H21 HB5 58 HB5 H22 H22 H 0 1 N N N 8.735 -11.644 -22.046 -4.085 -1.108 2.305 H22 HB5 59 HB5 H23 H23 H 0 1 N N N 10.709 -13.100 -21.605 -1.919 -2.238 2.013 H23 HB5 60 HB5 H24 H24 H 0 1 N N N 7.256 -10.903 -27.042 -6.186 1.511 -1.670 H24 HB5 61 HB5 H25 H25 H 0 1 N N N 8.987 -10.996 -26.570 -6.314 -0.212 -2.103 H25 HB5 62 HB5 H26 H26 H 0 1 N N N 8.628 -9.161 -28.211 -8.554 1.590 -1.069 H26 HB5 63 HB5 H27 H27 H 0 1 N N N 7.398 -8.422 -27.130 -8.410 0.904 -2.706 H27 HB5 64 HB5 H29 H29 H 0 1 N N N 11.490 -8.336 -25.984 -10.436 -0.342 -2.614 H29 HB5 65 HB5 H30 H30 H 0 1 N N N 10.714 -9.949 -26.140 -10.803 -1.344 -1.190 H30 HB5 66 HB5 H31 H31 H 0 1 N N N 11.050 -8.968 -27.607 -10.776 0.430 -1.047 H31 HB5 67 HB5 H32 H32 H 0 1 N N N 9.823 -7.558 -24.488 -9.039 0.171 0.793 H32 HB5 68 HB5 H33 H33 H 0 1 N N N 8.142 -7.284 -25.059 -9.258 -1.580 0.553 H33 HB5 69 HB5 H34 H34 H 0 1 N N N 7.913 -8.955 -23.412 -6.882 -1.856 0.048 H34 HB5 70 HB5 H35 H35 H 0 1 N N N 9.406 -9.808 -23.931 -7.032 -0.981 1.595 H35 HB5 71 # # 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 HB5 C28 C29 SING N N 1 HB5 C28 N27 SING N N 2 HB5 C30 N27 SING N N 3 HB5 C29 N24 SING N N 4 HB5 N27 C26 SING N N 5 HB5 O31 S23 DOUB N N 6 HB5 N24 C25 SING N N 7 HB5 N24 S23 SING N N 8 HB5 C26 C25 SING N N 9 HB5 C21 C22 DOUB Y N 10 HB5 C21 C20 SING Y N 11 HB5 C22 C17 SING Y N 12 HB5 S23 C20 SING N N 13 HB5 S23 O32 DOUB N N 14 HB5 C15 C16 DOUB Y N 15 HB5 C15 C14 SING Y N 16 HB5 C16 C11 SING Y N 17 HB5 C20 C19 DOUB Y N 18 HB5 C17 C14 SING N N 19 HB5 C17 C18 DOUB Y N 20 HB5 C14 C13 DOUB Y N 21 HB5 C19 C18 SING Y N 22 HB5 C11 C2 SING N N 23 HB5 C11 C12 DOUB Y N 24 HB5 C2 C3 SING N N 25 HB5 C2 C1 SING N N 26 HB5 N38 C37 DOUB N N 27 HB5 C13 C12 SING Y N 28 HB5 C37 C1 SING N N 29 HB5 C3 C1 SING N N 30 HB5 O7 C5 DOUB N N 31 HB5 C1 N4 SING N N 32 HB5 C5 N4 SING N N 33 HB5 C5 C6 SING N N 34 HB5 N8 C6 SING N N 35 HB5 C6 C9 SING N N 36 HB5 C9 C10 SING N N 37 HB5 C10 C33 DOUB Y N 38 HB5 C10 S36 SING Y N 39 HB5 C33 C34 SING Y N 40 HB5 S36 C35 SING Y N 41 HB5 C34 C35 DOUB Y N 42 HB5 C6 H1 SING N N 43 HB5 C3 H2 SING N N 44 HB5 C3 H3 SING N N 45 HB5 C2 H4 SING N N 46 HB5 N38 H5 SING N N 47 HB5 C37 H6 SING N N 48 HB5 N4 H7 SING N N 49 HB5 C9 H8 SING N N 50 HB5 C9 H9 SING N N 51 HB5 C35 H10 SING N N 52 HB5 C34 H11 SING N N 53 HB5 C33 H12 SING N N 54 HB5 N8 H13 SING N N 55 HB5 N8 H14 SING N N 56 HB5 C16 H16 SING N N 57 HB5 C15 H17 SING N N 58 HB5 C13 H18 SING N N 59 HB5 C12 H19 SING N N 60 HB5 C22 H20 SING N N 61 HB5 C21 H21 SING N N 62 HB5 C19 H22 SING N N 63 HB5 C18 H23 SING N N 64 HB5 C29 H24 SING N N 65 HB5 C29 H25 SING N N 66 HB5 C28 H26 SING N N 67 HB5 C28 H27 SING N N 68 HB5 C30 H29 SING N N 69 HB5 C30 H30 SING N N 70 HB5 C30 H31 SING N N 71 HB5 C26 H32 SING N N 72 HB5 C26 H33 SING N N 73 HB5 C25 H34 SING N N 74 HB5 C25 H35 SING N N 75 # # 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 HB5 InChI InChI 1.03 "InChI=1S/C28H33N5O3S2/c1-32-12-14-33(15-13-32)38(35,36)24-10-8-21(9-11-24)20-4-6-22(7-5-20)25-18-28(25,19-29)31-27(34)26(30)17-23-3-2-16-37-23/h2-11,16,19,25-26,29H,12-15,17-18,30H2,1H3,(H,31,34)/b29-19+/t25-,26+,28+/m1/s1" HB5 InChIKey InChI 1.03 IYHCHKSSBYIGIM-JXCXCJIVSA-N HB5 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)[C@@H](N)Cc5sccc5)C=N" HB5 SMILES CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)[CH](N)Cc5sccc5)C=N" HB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C/[C@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4CCN(CC4)C)NC(=O)[C@H](Cc5cccs5)N" HB5 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C=N)NC(=O)C(Cc5cccs5)N" # _pdbx_chem_comp_identifier.comp_id HB5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HB5 "Create component" 2018-12-03 EBI HB5 "Initial release" 2019-04-24 RCSB ##