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 
# 
