data_ZOH
# 
_chem_comp.id                                    ZOH 
_chem_comp.name                                  "(2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-17 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        343.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZOH 
_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        7FVH 
_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 
ZOH N1  N1  N 0 1 N N N -19.875 16.958 27.644 -1.985 0.935  0.512  N1  ZOH 1  
ZOH N3  N2  N 0 1 N N N -18.446 13.076 24.901 2.759  0.817  -0.332 N3  ZOH 2  
ZOH C4  C1  C 0 1 Y N N -20.059 18.188 29.721 -4.173 1.638  -0.235 C4  ZOH 3  
ZOH C5  C2  C 0 1 Y N N -20.549 17.894 28.459 -3.327 0.642  0.236  C5  ZOH 4  
ZOH C6  C3  C 0 1 N N N -19.995 15.599 27.794 -1.057 -0.040 0.458  C6  ZOH 5  
ZOH C7  C4  C 0 1 N N N -19.206 13.366 27.183 0.690  1.664  0.646  C7  ZOH 6  
ZOH C8  C5  C 0 1 N N N -19.418 12.618 25.896 1.751  1.881  -0.440 C8  ZOH 7  
ZOH C10 C6  C 0 1 N N S -18.457 15.348 25.855 1.261  -0.803 0.710  C10 ZOH 8  
ZOH C13 C7  C 0 1 Y N N -16.560 12.667 23.339 5.076  0.048  -0.220 C13 ZOH 9  
ZOH C15 C8  C 0 1 Y N N -14.991 13.810 22.255 6.125  -1.895 -0.633 C15 ZOH 10 
ZOH C17 C9  C 0 1 Y N N -21.714 18.512 28.027 -3.812 -0.644 0.433  C17 ZOH 11 
ZOH C1  C10 C 0 1 N N N -22.912 20.190 32.201 -7.716 -1.561 -0.333 C1  ZOH 12 
ZOH O1  O1  O 0 1 N N N -22.533 20.607 30.893 -7.285 -0.218 -0.563 O1  ZOH 13 
ZOH C2  C11 C 0 1 Y N N -21.874 19.705 30.101 -5.982 0.065  -0.300 C2  ZOH 14 
ZOH C3  C12 C 0 1 Y N N -20.712 19.090 30.540 -5.497 1.349  -0.502 C3  ZOH 15 
ZOH O2  O2  O 0 1 N N N -20.718 15.114 28.667 -1.398 -1.194 0.282  O2  ZOH 16 
ZOH N2  N3  N 0 1 N N N -19.280 14.813 26.964 0.249  0.263  0.598  N2  ZOH 17 
ZOH C9  C13 C 0 1 N N N -18.616 14.505 24.609 2.317  -0.584 -0.380 C9  ZOH 18 
ZOH C11 C14 C 0 1 N N N -17.010 15.490 26.290 0.595  -2.166 0.510  C11 ZOH 19 
ZOH C12 C15 C 0 1 N N N -17.545 12.238 24.340 4.065  1.120  -0.196 C12 ZOH 20 
ZOH O3  O3  O 0 1 N N N -17.537 11.052 24.661 4.409  2.277  -0.055 O3  ZOH 21 
ZOH C14 C16 C 0 1 Y N N -15.730 13.833 23.368 4.965  -1.265 -0.873 C14 ZOH 22 
ZOH O4  O4  O 0 1 Y N N -15.287 12.701 21.516 6.918  -1.095 0.096  O4  ZOH 23 
ZOH C16 C17 C 0 1 Y N N -16.244 12.014 22.185 6.314  0.069  0.354  C16 ZOH 24 
ZOH C18 C18 C 0 1 Y N N -22.379 19.407 28.845 -5.135 -0.932 0.160  C18 ZOH 25 
ZOH H6  H1  H 0 1 N N N -19.279 17.304 26.919 -1.723 1.842  0.739  H6  ZOH 26 
ZOH H5  H2  H 0 1 N N N -19.157 17.707 30.069 -3.797 2.638  -0.387 H5  ZOH 27 
ZOH H8  H3  H 0 1 N N N -18.215 13.113 27.588 1.120  1.878  1.625  H8  ZOH 28 
ZOH H7  H4  H 0 1 N N N -19.983 13.070 27.904 -0.158 2.324  0.467  H7  ZOH 29 
ZOH H10 H5  H 0 1 N N N -19.283 11.540 26.071 2.227  2.851  -0.297 H10 ZOH 30 
ZOH H9  H6  H 0 1 N N N -20.437 12.805 25.527 1.281  1.842  -1.423 H9  ZOH 31 
ZOH H13 H7  H 0 1 N N N -18.828 16.356 25.619 1.726  -0.764 1.695  H13 ZOH 32 
ZOH H18 H8  H 0 1 N N N -14.265 14.560 21.980 6.380  -2.888 -0.972 H18 ZOH 33 
ZOH H20 H9  H 0 1 N N N -22.104 18.292 27.044 -3.154 -1.419 0.799  H20 ZOH 34 
ZOH H3  H10 H 0 1 N N N -23.428 21.015 32.714 -7.137 -2.241 -0.958 H3  ZOH 35 
ZOH H1  H11 H 0 1 N N N -23.586 19.324 32.129 -7.568 -1.816 0.716  H1  ZOH 36 
ZOH H2  H12 H 0 1 N N N -22.014 19.909 32.771 -8.774 -1.651 -0.582 H2  ZOH 37 
ZOH H4  H13 H 0 1 N N N -20.318 19.315 31.520 -6.157 2.125  -0.860 H4  ZOH 38 
ZOH H12 H14 H 0 1 N N N -17.860 14.812 23.871 1.884  -0.798 -1.357 H12 ZOH 39 
ZOH H11 H15 H 0 1 N N N -19.621 14.668 24.193 3.168  -1.242 -0.203 H11 ZOH 40 
ZOH H15 H16 H 0 1 N N N -16.958 16.111 27.197 -0.034 -2.136 -0.380 H15 ZOH 41 
ZOH H16 H17 H 0 1 N N N -16.592 14.495 26.502 1.363  -2.931 0.387  H16 ZOH 42 
ZOH H14 H18 H 0 1 N N N -16.431 15.967 25.486 -0.017 -2.403 1.380  H14 ZOH 43 
ZOH H17 H19 H 0 1 N N N -15.706 14.587 24.141 4.122  -1.644 -1.431 H17 ZOH 44 
ZOH H19 H20 H 0 1 N N N -16.690 11.088 21.854 6.734  0.887  0.920  H19 ZOH 45 
ZOH H21 H21 H 0 1 N N N -23.292 19.874 28.505 -5.511 -1.933 0.313  H21 ZOH 46 
# 
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 
ZOH C1  O1  SING N N 1  
ZOH O1  C2  SING N N 2  
ZOH C2  C3  DOUB Y N 3  
ZOH C3  C4  SING Y N 4  
ZOH C4  C5  DOUB Y N 5  
ZOH C5  N1  SING N N 6  
ZOH N1  C6  SING N N 7  
ZOH C6  O2  DOUB N N 8  
ZOH C6  N2  SING N N 9  
ZOH N2  C7  SING N N 10 
ZOH C7  C8  SING N N 11 
ZOH C8  N3  SING N N 12 
ZOH N3  C9  SING N N 13 
ZOH C9  C10 SING N N 14 
ZOH C10 C11 SING N N 15 
ZOH N3  C12 SING N N 16 
ZOH C12 O3  DOUB N N 17 
ZOH C12 C13 SING N N 18 
ZOH C13 C14 SING Y N 19 
ZOH C14 C15 DOUB Y N 20 
ZOH C15 O4  SING Y N 21 
ZOH O4  C16 SING Y N 22 
ZOH C5  C17 SING Y N 23 
ZOH C17 C18 DOUB Y N 24 
ZOH C2  C18 SING Y N 25 
ZOH N2  C10 SING N N 26 
ZOH C13 C16 DOUB Y N 27 
ZOH N1  H6  SING N N 28 
ZOH C4  H5  SING N N 29 
ZOH C7  H8  SING N N 30 
ZOH C7  H7  SING N N 31 
ZOH C8  H10 SING N N 32 
ZOH C8  H9  SING N N 33 
ZOH C10 H13 SING N N 34 
ZOH C15 H18 SING N N 35 
ZOH C17 H20 SING N N 36 
ZOH C1  H3  SING N N 37 
ZOH C1  H1  SING N N 38 
ZOH C1  H2  SING N N 39 
ZOH C3  H4  SING N N 40 
ZOH C9  H12 SING N N 41 
ZOH C9  H11 SING N N 42 
ZOH C11 H15 SING N N 43 
ZOH C11 H16 SING N N 44 
ZOH C11 H14 SING N N 45 
ZOH C14 H17 SING N N 46 
ZOH C16 H19 SING N N 47 
ZOH C18 H21 SING N N 48 
# 
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 
ZOH SMILES           ACDLabs              12.01 "O=C(N1CCN(C(=O)Nc2ccc(OC)cc2)C(C)C1)c1ccoc1"                                                                                                        
ZOH InChI            InChI                1.06  "InChI=1S/C18H21N3O4/c1-13-11-20(17(22)14-7-10-25-12-14)8-9-21(13)18(23)19-15-3-5-16(24-2)6-4-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,23)/t13-/m1/s1" 
ZOH InChIKey         InChI                1.06  FLLJHTLLVKMXOG-CYBMUJFWSA-N                                                                                                                          
ZOH SMILES_CANONICAL CACTVS               3.385 "COc1ccc(NC(=O)N2CCN(C[C@@H]2C)C(=O)c3cocc3)cc1"                                                                                                     
ZOH SMILES           CACTVS               3.385 "COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3cocc3)cc1"                                                                                                       
ZOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3"                                                                                                      
ZOH SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3"                                                                                                          
# 
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 
ZOH "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide"          
ZOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-4-(furan-3-ylcarbonyl)-~{N}-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZOH "Create component" 2023-03-17 RCSB 
ZOH "Initial release"  2023-03-29 RCSB 
# 
