data_HBG # _chem_comp.id HBG _chem_comp.name "N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-25 _chem_comp.pdbx_modified_date 2018-08-24 _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 437.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBG _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 6DVL _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 HBG C01 C1 C 0 1 N N N -10.584 6.018 -46.043 4.407 -2.246 -0.789 C01 HBG 1 HBG C02 C2 C 0 1 Y N N -11.333 5.940 -44.717 2.990 -2.702 -0.554 C02 HBG 2 HBG C03 C3 C 0 1 Y N N -10.666 5.706 -43.508 2.562 -3.915 -1.064 C03 HBG 3 HBG C04 C4 C 0 1 Y N N -11.344 5.631 -42.278 1.262 -4.341 -0.852 C04 HBG 4 HBG C05 C5 C 0 1 N N N -10.593 5.381 -41.004 0.804 -5.664 -1.412 C05 HBG 5 HBG C06 C6 C 0 1 Y N N -12.737 5.802 -42.280 0.385 -3.559 -0.130 C06 HBG 6 HBG C07 C7 C 0 1 Y N N -13.467 6.043 -43.462 0.811 -2.334 0.387 C07 HBG 7 HBG C08 C8 C 0 1 N N N -14.995 6.219 -43.408 -0.124 -1.491 1.162 C08 HBG 8 HBG C11 C9 C 0 1 N N N -17.418 5.495 -43.887 0.510 0.400 -0.238 C11 HBG 9 HBG C12 C10 C 0 1 N N N -18.102 6.626 -44.714 1.783 1.032 0.263 C12 HBG 10 HBG C15 C11 C 0 1 N N N -17.968 8.277 -46.697 3.865 2.241 -0.116 C15 HBG 11 HBG C16 C12 C 0 1 N N N -18.428 7.757 -48.056 4.309 3.334 -1.090 C16 HBG 12 HBG C17 C13 C 0 1 N N N -19.063 8.837 -48.885 5.602 3.976 -0.581 C17 HBG 13 HBG C18 C14 C 0 1 N N N -18.067 9.922 -49.258 6.694 2.909 -0.478 C18 HBG 14 HBG C19 C15 C 0 1 N N N -17.125 10.373 -48.100 6.249 1.816 0.496 C19 HBG 15 HBG C20 C16 C 0 1 N N N -16.871 9.360 -46.945 4.957 1.175 -0.013 C20 HBG 16 HBG C21 C17 C 0 1 N N N -15.385 4.080 -44.645 -1.076 0.681 1.723 C21 HBG 17 HBG C22 C18 C 0 1 Y N N -15.516 2.759 -43.912 -2.470 0.711 1.153 C22 HBG 18 HBG C23 C19 C 0 1 Y N N -15.893 2.706 -42.569 -3.404 -0.223 1.566 C23 HBG 19 HBG C24 C20 C 0 1 Y N N -16.028 1.499 -41.870 -4.682 -0.201 1.049 C24 HBG 20 HBG C25 C21 C 0 1 Y N N -15.789 0.245 -42.482 -5.034 0.767 0.106 C25 HBG 21 HBG C26 C22 C 0 1 N N N -15.943 -1.035 -41.693 -6.402 0.797 -0.452 C26 HBG 22 HBG C30 C23 C 0 1 Y N N -15.412 0.320 -43.820 -4.088 1.707 -0.305 C30 HBG 23 HBG C31 C24 C 0 1 Y N N -15.277 1.520 -44.516 -2.814 1.677 0.224 C31 HBG 24 HBG C32 C25 C 0 1 Y N N -12.725 6.105 -44.659 2.124 -1.912 0.174 C32 HBG 25 HBG N10 N1 N 0 1 N N N -15.942 5.274 -43.973 -0.227 -0.175 0.890 N10 HBG 26 HBG N14 N2 N 0 1 N N N -17.474 7.201 -45.823 2.627 1.627 -0.603 N14 HBG 27 HBG N28 N3 N 0 1 N N N -16.556 -1.029 -40.416 -6.738 1.733 -1.362 N28 HBG 28 HBG O09 O1 O 0 1 N N N -15.474 7.189 -42.850 -0.799 -1.984 2.044 O09 HBG 29 HBG O13 O2 O 0 1 N N N -19.208 7.011 -44.369 2.049 1.005 1.446 O13 HBG 30 HBG O27 O3 O 0 1 N N N -15.543 -2.101 -42.131 -7.224 -0.023 -0.091 O27 HBG 31 HBG O29 O4 O 0 1 N N N -16.687 -2.190 -39.719 -8.049 1.761 -1.897 O29 HBG 32 HBG H1 H1 H 0 1 N N N -10.279 7.058 -46.232 5.044 -2.609 0.018 H1 HBG 33 HBG H2 H2 H 0 1 N N N -9.692 5.376 -45.998 4.764 -2.643 -1.739 H2 HBG 34 HBG H3 H3 H 0 1 N N N -11.241 5.676 -46.856 4.438 -1.157 -0.815 H3 HBG 35 HBG H4 H4 H 0 1 N N N -9.594 5.579 -43.521 3.244 -4.532 -1.629 H4 HBG 36 HBG H5 H5 H 0 1 N N N -10.286 6.341 -40.564 0.988 -6.451 -0.681 H5 HBG 37 HBG H6 H6 H 0 1 N N N -11.241 4.844 -40.296 -0.262 -5.615 -1.633 H6 HBG 38 HBG H7 H7 H 0 1 N N N -9.701 4.774 -41.217 1.355 -5.881 -2.327 H7 HBG 39 HBG H8 H8 H 0 1 N N N -13.269 5.747 -41.342 -0.629 -3.892 0.034 H8 HBG 40 HBG H9 H9 H 0 1 N N N -17.644 5.698 -42.830 -0.104 1.158 -0.725 H9 HBG 41 HBG H10 H10 H 0 1 N N N -17.895 4.551 -44.190 0.752 -0.386 -0.953 H10 HBG 42 HBG H11 H11 H 0 1 N N N -18.822 8.769 -46.209 3.690 2.679 0.867 H11 HBG 43 HBG H12 H12 H 0 1 N N N -19.161 6.952 -47.899 4.483 2.896 -2.073 H12 HBG 44 HBG H13 H13 H 0 1 N N N -17.557 7.359 -48.598 3.531 4.094 -1.163 H13 HBG 45 HBG H14 H14 H 0 1 N N N -19.884 9.290 -48.311 5.919 4.754 -1.275 H14 HBG 46 HBG H15 H15 H 0 1 N N N -19.463 8.389 -49.807 5.428 4.414 0.402 H15 HBG 47 HBG H16 H16 H 0 1 N N N -17.441 9.544 -50.080 6.868 2.471 -1.461 H16 HBG 48 HBG H17 H17 H 0 1 N N N -18.632 10.801 -49.601 7.615 3.366 -0.115 H17 HBG 49 HBG H18 H18 H 0 1 N N N -16.149 10.617 -48.545 7.027 1.056 0.570 H18 HBG 50 HBG H19 H19 H 0 1 N N N -17.561 11.279 -47.654 6.075 2.254 1.479 H19 HBG 51 HBG H20 H20 H 0 1 N N N -15.930 8.835 -47.166 4.640 0.396 0.681 H20 HBG 52 HBG H21 H21 H 0 1 N N N -16.759 9.938 -46.016 5.131 0.737 -0.996 H21 HBG 53 HBG H22 H22 H 0 1 N N N -15.895 3.975 -45.614 -0.668 1.692 1.739 H22 HBG 54 HBG H23 H23 H 0 1 N N N -14.313 4.262 -44.813 -1.106 0.285 2.738 H23 HBG 55 HBG H24 H24 H 0 1 N N N -16.088 3.632 -42.048 -3.130 -0.971 2.295 H24 HBG 56 HBG H25 H25 H 0 1 N N N -16.324 1.526 -40.832 -5.409 -0.932 1.371 H25 HBG 57 HBG H26 H26 H 0 1 N N N -15.213 -0.601 -44.347 -4.353 2.459 -1.034 H26 HBG 58 HBG H27 H27 H 0 1 N N N -14.979 1.492 -45.554 -2.082 2.407 -0.090 H27 HBG 59 HBG H28 H28 H 0 1 N N N -13.257 6.289 -45.581 2.461 -0.968 0.575 H28 HBG 60 HBG H29 H29 H 0 1 N N N -16.573 6.834 -46.052 2.414 1.649 -1.549 H29 HBG 61 HBG H30 H30 H 0 1 N N N -16.892 -0.171 -40.027 -6.082 2.387 -1.650 H30 HBG 62 HBG H31 H31 H 0 1 N N N -16.319 -2.906 -40.223 -8.196 2.467 -2.541 H31 HBG 63 # 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 HBG C18 C17 SING N N 1 HBG C18 C19 SING N N 2 HBG C17 C16 SING N N 3 HBG C19 C20 SING N N 4 HBG C16 C15 SING N N 5 HBG C20 C15 SING N N 6 HBG C15 N14 SING N N 7 HBG C01 C02 SING N N 8 HBG N14 C12 SING N N 9 HBG C02 C32 DOUB Y N 10 HBG C02 C03 SING Y N 11 HBG C12 O13 DOUB N N 12 HBG C12 C11 SING N N 13 HBG C32 C07 SING Y N 14 HBG C21 N10 SING N N 15 HBG C21 C22 SING N N 16 HBG C31 C22 DOUB Y N 17 HBG C31 C30 SING Y N 18 HBG N10 C11 SING N N 19 HBG N10 C08 SING N N 20 HBG C22 C23 SING Y N 21 HBG C30 C25 DOUB Y N 22 HBG C03 C04 DOUB Y N 23 HBG C07 C08 SING N N 24 HBG C07 C06 DOUB Y N 25 HBG C08 O09 DOUB N N 26 HBG C23 C24 DOUB Y N 27 HBG C25 C24 SING Y N 28 HBG C25 C26 SING N N 29 HBG C06 C04 SING Y N 30 HBG C04 C05 SING N N 31 HBG O27 C26 DOUB N N 32 HBG C26 N28 SING N N 33 HBG N28 O29 SING N N 34 HBG C01 H1 SING N N 35 HBG C01 H2 SING N N 36 HBG C01 H3 SING N N 37 HBG C03 H4 SING N N 38 HBG C05 H5 SING N N 39 HBG C05 H6 SING N N 40 HBG C05 H7 SING N N 41 HBG C06 H8 SING N N 42 HBG C11 H9 SING N N 43 HBG C11 H10 SING N N 44 HBG C15 H11 SING N N 45 HBG C16 H12 SING N N 46 HBG C16 H13 SING N N 47 HBG C17 H14 SING N N 48 HBG C17 H15 SING N N 49 HBG C18 H16 SING N N 50 HBG C18 H17 SING N N 51 HBG C19 H18 SING N N 52 HBG C19 H19 SING N N 53 HBG C20 H20 SING N N 54 HBG C20 H21 SING N N 55 HBG C21 H22 SING N N 56 HBG C21 H23 SING N N 57 HBG C23 H24 SING N N 58 HBG C24 H25 SING N N 59 HBG C30 H26 SING N N 60 HBG C31 H27 SING N N 61 HBG C32 H28 SING N N 62 HBG N14 H29 SING N N 63 HBG N28 H30 SING N N 64 HBG O29 H31 SING N N 65 # 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 HBG SMILES ACDLabs 12.01 "Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(C(NO)=O)cc3" HBG InChI InChI 1.03 "InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)" HBG InChIKey InChI 1.03 PEXKZGDNGWXGSQ-UHFFFAOYSA-N HBG SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc3)C(=O)NO" HBG SMILES CACTVS 3.385 "Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc3)C(=O)NO" HBG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3CCCCC3)C" HBG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3CCCCC3)C" # 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 HBG "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide" HBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-3,5-dimethyl-~{N}-[[4-(oxidanylcarbamoyl)phenyl]methyl]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 HBG "Create component" 2018-06-25 RCSB HBG "Initial release" 2018-08-29 RCSB #