data_HB7 # _chem_comp.id HB7 _chem_comp.name "N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 N4 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 460.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HB7 _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 6DVN _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 HB7 C13 C1 C 0 1 Y N N -37.217 -5.966 28.498 -2.095 1.242 0.417 C13 HB7 1 HB7 C15 C2 C 0 1 Y N N -35.309 -7.278 27.736 -4.385 1.767 0.898 C15 HB7 2 HB7 C17 C3 C 0 1 N N N -33.216 -8.571 27.033 -5.661 0.273 2.401 C17 HB7 3 HB7 C18 C4 C 0 1 N N N -33.751 -6.398 25.976 -6.753 2.314 1.361 C18 HB7 4 HB7 C14 C5 C 0 1 Y N N -36.073 -6.100 27.711 -3.276 0.942 1.058 C14 HB7 5 HB7 C12 C6 C 0 1 Y N N -37.661 -7.012 29.333 -2.012 2.377 -0.394 C12 HB7 6 HB7 C11 C7 C 0 1 N N N -38.888 -6.860 30.201 -0.746 2.705 -1.078 C11 HB7 7 HB7 C02 C8 C 0 1 N N N -44.252 -9.540 25.499 5.385 0.711 1.306 C02 HB7 8 HB7 C05 C9 C 0 1 Y N N -43.296 -8.661 26.225 4.309 1.058 0.353 C05 HB7 9 HB7 C06 C10 C 0 1 Y N N -42.165 -9.186 26.818 3.843 0.106 -0.555 C06 HB7 10 HB7 C07 C11 C 0 1 Y N N -41.276 -8.369 27.496 2.839 0.437 -1.441 C07 HB7 11 HB7 C08 C12 C 0 1 Y N N -41.462 -7.005 27.608 2.293 1.708 -1.431 C08 HB7 12 HB7 C09 C13 C 0 1 N N N -40.498 -6.143 28.358 1.196 2.062 -2.401 C09 HB7 13 HB7 C19 C14 C 0 1 Y N N -35.750 -8.302 28.580 -4.309 2.892 0.082 C19 HB7 14 HB7 C20 C15 C 0 1 Y N N -36.892 -8.165 29.359 -3.130 3.201 -0.557 C20 HB7 15 HB7 C22 C16 C 0 1 N N N -41.282 -6.361 30.805 -0.709 0.440 -1.976 C22 HB7 16 HB7 C23 C17 C 0 1 N N N -41.113 -5.328 31.944 -0.163 -0.505 -0.937 C23 HB7 17 HB7 C25 C18 C 0 1 N N N -40.061 -3.148 32.712 -0.048 -2.706 0.102 C25 HB7 18 HB7 C26 C19 C 0 1 Y N N -38.815 -3.429 33.529 -0.669 -4.067 -0.081 C26 HB7 19 HB7 C27 C20 C 0 1 Y N N -38.254 -4.715 33.582 -0.067 -4.996 -0.909 C27 HB7 20 HB7 C28 C21 C 0 1 Y N N -37.110 -4.973 34.334 -0.637 -6.244 -1.077 C28 HB7 21 HB7 C29 C22 C 0 1 Y N N -36.496 -3.955 35.051 -1.809 -6.563 -0.417 C29 HB7 22 HB7 C30 C23 C 0 1 Y N N -37.046 -2.679 35.005 -2.411 -5.634 0.412 C30 HB7 23 HB7 C31 C24 C 0 1 Y N N -38.189 -2.424 34.253 -1.838 -4.388 0.583 C31 HB7 24 HB7 C33 C25 C 0 1 Y N N -42.619 -6.472 27.018 2.750 2.656 -0.533 C33 HB7 25 HB7 C34 C26 C 0 1 Y N N -43.523 -7.287 26.330 3.750 2.337 0.362 C34 HB7 26 HB7 N03 N1 N 0 1 N N N -44.089 -10.943 25.782 5.922 -0.525 1.294 N03 HB7 27 HB7 N10 N2 N 0 1 N N N -40.235 -6.438 29.764 -0.105 1.763 -1.798 N10 HB7 28 HB7 N16 N3 N 0 1 N N N -34.128 -7.427 26.942 -5.578 1.457 1.542 N16 HB7 29 HB7 N24 N4 N 0 1 N N N -40.310 -4.197 31.700 -0.579 -1.787 -0.907 N24 HB7 30 HB7 O01 O1 O 0 1 N N N -45.098 -9.148 24.731 5.785 1.541 2.099 O01 HB7 31 HB7 O04 O2 O 0 1 N N N -44.992 -11.687 25.082 6.953 -0.857 2.207 O04 HB7 32 HB7 O21 O3 O 0 1 N N N -38.750 -7.096 31.382 -0.282 3.826 -0.993 O21 HB7 33 HB7 O32 O4 O 0 1 N N N -41.641 -5.488 33.036 0.650 -0.113 -0.127 O32 HB7 34 HB7 H1 H1 H 0 1 N N N -37.774 -5.042 28.467 -1.233 0.604 0.545 H1 HB7 35 HB7 H2 H2 H 0 1 N N N -33.591 -9.281 27.785 -6.666 0.195 2.816 H2 HB7 36 HB7 H3 H3 H 0 1 N N N -33.156 -9.071 26.055 -5.439 -0.618 1.814 H3 HB7 37 HB7 H4 H4 H 0 1 N N N -32.216 -8.220 27.328 -4.939 0.362 3.213 H4 HB7 38 HB7 H5 H5 H 0 1 N N N -34.498 -5.591 25.989 -6.755 3.093 2.124 H5 HB7 39 HB7 H6 H6 H 0 1 N N N -32.765 -5.989 26.242 -6.718 2.773 0.373 H6 HB7 40 HB7 H7 H7 H 0 1 N N N -33.705 -6.839 24.969 -7.658 1.714 1.452 H7 HB7 41 HB7 H8 H8 H 0 1 N N N -35.770 -5.284 27.072 -3.341 0.065 1.685 H8 HB7 42 HB7 H9 H9 H 0 1 N N N -41.971 -10.246 26.752 4.268 -0.886 -0.565 H9 HB7 43 HB7 H10 H10 H 0 1 N N N -40.405 -8.815 27.954 2.477 -0.299 -2.145 H10 HB7 44 HB7 H11 H11 H 0 1 N N N -39.535 -6.201 27.830 1.250 3.124 -2.640 H11 HB7 45 HB7 H12 H12 H 0 1 N N N -40.881 -5.113 28.310 1.316 1.478 -3.314 H12 HB7 46 HB7 H13 H13 H 0 1 N N N -35.188 -9.223 28.627 -5.171 3.530 -0.040 H13 HB7 47 HB7 H14 H14 H 0 1 N N N -37.189 -8.980 30.003 -3.068 4.079 -1.183 H14 HB7 48 HB7 H15 H15 H 0 1 N N N -42.230 -6.132 30.296 -0.472 0.064 -2.970 H15 HB7 49 HB7 H16 H16 H 0 1 N N N -41.348 -7.354 31.274 -1.791 0.517 -1.865 H16 HB7 50 HB7 H17 H17 H 0 1 N N N -39.939 -2.182 32.200 -0.285 -2.329 1.097 H17 HB7 51 HB7 H18 H18 H 0 1 N N N -40.926 -3.097 33.390 1.034 -2.783 -0.009 H18 HB7 52 HB7 H19 H19 H 0 1 N N N -38.718 -5.519 33.030 0.848 -4.746 -1.424 H19 HB7 53 HB7 H20 H20 H 0 1 N N N -36.698 -5.971 34.359 -0.167 -6.969 -1.724 H20 HB7 54 HB7 H21 H21 H 0 1 N N N -35.608 -4.151 35.634 -2.254 -7.538 -0.548 H21 HB7 55 HB7 H22 H22 H 0 1 N N N -36.581 -1.877 35.559 -3.326 -5.884 0.927 H22 HB7 56 HB7 H23 H23 H 0 1 N N N -38.597 -1.424 34.232 -2.306 -3.664 1.234 H23 HB7 57 HB7 H24 H24 H 0 1 N N N -42.814 -5.413 27.097 2.320 3.647 -0.530 H24 HB7 58 HB7 H25 H25 H 0 1 N N N -44.402 -6.852 25.877 4.103 3.077 1.066 H25 HB7 59 HB7 H26 H26 H 0 1 N N N -43.406 -11.320 26.407 5.603 -1.187 0.661 H26 HB7 60 HB7 H27 H27 H 0 1 N N N -39.888 -4.099 30.799 -1.230 -2.101 -1.555 H27 HB7 61 HB7 H28 H28 H 0 1 N N N -45.536 -11.113 24.556 7.275 -1.765 2.123 H28 HB7 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 HB7 O01 C02 DOUB N N 1 HB7 O04 N03 SING N N 2 HB7 C02 N03 SING N N 3 HB7 C02 C05 SING N N 4 HB7 C18 N16 SING N N 5 HB7 C05 C34 DOUB Y N 6 HB7 C05 C06 SING Y N 7 HB7 C34 C33 SING Y N 8 HB7 C06 C07 DOUB Y N 9 HB7 N16 C17 SING N N 10 HB7 N16 C15 SING N N 11 HB7 C33 C08 DOUB Y N 12 HB7 C07 C08 SING Y N 13 HB7 C08 C09 SING N N 14 HB7 C14 C15 DOUB Y N 15 HB7 C14 C13 SING Y N 16 HB7 C15 C19 SING Y N 17 HB7 C09 N10 SING N N 18 HB7 C13 C12 DOUB Y N 19 HB7 C19 C20 DOUB Y N 20 HB7 C12 C20 SING Y N 21 HB7 C12 C11 SING N N 22 HB7 N10 C11 SING N N 23 HB7 N10 C22 SING N N 24 HB7 C11 O21 DOUB N N 25 HB7 C22 C23 SING N N 26 HB7 N24 C23 SING N N 27 HB7 N24 C25 SING N N 28 HB7 C23 O32 DOUB N N 29 HB7 C25 C26 SING N N 30 HB7 C26 C27 DOUB Y N 31 HB7 C26 C31 SING Y N 32 HB7 C27 C28 SING Y N 33 HB7 C31 C30 DOUB Y N 34 HB7 C28 C29 DOUB Y N 35 HB7 C30 C29 SING Y N 36 HB7 C13 H1 SING N N 37 HB7 C17 H2 SING N N 38 HB7 C17 H3 SING N N 39 HB7 C17 H4 SING N N 40 HB7 C18 H5 SING N N 41 HB7 C18 H6 SING N N 42 HB7 C18 H7 SING N N 43 HB7 C14 H8 SING N N 44 HB7 C06 H9 SING N N 45 HB7 C07 H10 SING N N 46 HB7 C09 H11 SING N N 47 HB7 C09 H12 SING N N 48 HB7 C19 H13 SING N N 49 HB7 C20 H14 SING N N 50 HB7 C22 H15 SING N N 51 HB7 C22 H16 SING N N 52 HB7 C25 H17 SING N N 53 HB7 C25 H18 SING N N 54 HB7 C27 H19 SING N N 55 HB7 C28 H20 SING N N 56 HB7 C29 H21 SING N N 57 HB7 C30 H22 SING N N 58 HB7 C31 H23 SING N N 59 HB7 C33 H24 SING N N 60 HB7 C34 H25 SING N N 61 HB7 N03 H26 SING N N 62 HB7 N24 H27 SING N N 63 HB7 O04 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 HB7 SMILES ACDLabs 12.01 "c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)cc2)CC(=O)NCc3ccccc3" HB7 InChI InChI 1.03 "InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)" HB7 InChIKey InChI 1.03 WWCLIIDYSGNTQD-UHFFFAOYSA-N HB7 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3)C(=O)NO" HB7 SMILES CACTVS 3.385 "CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3)C(=O)NO" HB7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NCc3ccccc3" HB7 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NCc3ccccc3" # 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 HB7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide" HB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[[4-(dimethylamino)phenyl]carbonyl-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]amino]methyl]-~{N}-oxidanyl-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 HB7 "Create component" 2018-06-25 RCSB HB7 "Initial release" 2018-08-29 RCSB #