data_ZJN
# 
_chem_comp.id                                    ZJN 
_chem_comp.name                                  "(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-14 
_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                        487.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZJN 
_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        7FUW 
_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 
ZJN N1  N1  N 0 1 N N N -15.131 18.121 26.099 0.553   1.247  0.061  N1  ZJN 1  
ZJN N3  N2  N 0 1 N N N -17.817 15.816 26.606 -3.039  1.036  -0.294 N3  ZJN 2  
ZJN C4  C1  C 0 1 N N N -18.188 14.015 24.987 -4.063  -1.128 -0.765 C4  ZJN 3  
ZJN C5  C2  C 0 1 N N N -18.753 13.658 27.338 -5.142  0.516  0.827  C5  ZJN 4  
ZJN C6  C3  C 0 1 N N N -18.697 15.159 27.572 -4.255  1.636  0.271  C6  ZJN 5  
ZJN C7  C4  C 0 1 N N N -20.087 12.611 25.447 -6.498  -0.926 -0.615 C7  ZJN 6  
ZJN C8  C5  C 0 1 Y N N -21.359 12.429 26.110 -7.702  -0.413 0.047  C8  ZJN 7  
ZJN C10 C6  C 0 1 Y N N -23.441 11.964 26.748 -9.814  0.045  0.563  C10 ZJN 8  
ZJN C13 C7  C 0 1 N N N -13.924 20.291 28.054 3.650   2.073  -0.794 C13 ZJN 9  
ZJN C15 C8  C 0 1 Y N N -12.077 21.384 29.382 5.744   3.413  -0.855 C15 ZJN 10 
ZJN C17 C9  C 0 1 Y N N -11.342 23.609 28.921 7.753   2.703  0.230  C17 ZJN 11 
ZJN C20 C10 C 0 1 N N N -14.119 22.774 26.494 5.111   0.094  0.860  C20 ZJN 12 
ZJN C21 C11 C 0 1 N N N -16.208 21.924 25.510 3.175   -1.342 0.660  C21 ZJN 13 
ZJN C22 C12 C 0 1 Y N N -16.149 23.248 24.790 4.003   -2.581 0.441  C22 ZJN 14 
ZJN C24 C13 C 0 1 Y N N -15.418 24.580 22.923 5.681   -4.114 1.196  C24 ZJN 15 
ZJN C26 C14 C 0 1 Y N N -16.676 25.596 24.673 4.602   -4.463 -0.913 C26 ZJN 16 
ZJN C1  C15 C 0 1 N N N -15.631 19.293 26.528 1.654   0.645  -0.429 C1  ZJN 17 
ZJN C11 C16 C 0 1 Y N N -22.840 12.744 27.701 -9.003  0.624  1.476  C11 ZJN 18 
ZJN C12 C17 C 0 1 N N S -14.610 20.425 26.696 3.014   1.012  0.105  C12 ZJN 19 
ZJN C14 C18 C 0 1 Y N N -13.020 21.459 28.352 5.095   2.270  -0.415 C14 ZJN 20 
ZJN C16 C19 C 0 1 Y N N -11.245 22.448 29.662 7.069   3.630  -0.534 C16 ZJN 21 
ZJN C18 C20 C 0 1 Y N N -12.271 23.702 27.900 7.107   1.565  0.670  C18 ZJN 22 
ZJN C19 C21 C 0 1 Y N N -13.116 22.632 27.611 5.775   1.346  0.350  C19 ZJN 23 
ZJN C2  C22 C 0 1 N N N -16.777 16.620 26.983 -1.820  1.431  0.125  C2  ZJN 24 
ZJN C23 C23 C 0 1 Y N N -15.482 23.362 23.581 4.921   -2.977 1.396  C23 ZJN 25 
ZJN C25 C24 C 0 1 Y N N -16.017 25.695 23.469 5.523   -4.856 0.040  C25 ZJN 26 
ZJN C27 C25 C 0 1 Y N N -16.744 24.378 25.332 3.842   -3.326 -0.712 C27 ZJN 27 
ZJN C3  C26 C 0 1 N N N -18.191 15.509 25.224 -3.175  -0.007 -1.321 C3  ZJN 28 
ZJN C9  C27 C 0 1 Y N N -22.474 11.761 25.731 -8.990  -0.624 -0.355 C9  ZJN 29 
ZJN N2  N3  N 0 1 N N N -15.906 16.980 26.009 -0.712  0.906  -0.435 N2  ZJN 30 
ZJN N4  N4  N 0 1 N N N -19.093 13.366 25.939 -5.279  -0.527 -0.200 N4  ZJN 31 
ZJN N5  N5  N 0 1 N N N -15.189 21.772 26.572 3.881   -0.177 0.110  N5  ZJN 32 
ZJN O1  O1  O 0 1 N N N -16.829 19.475 26.764 1.550   -0.193 -1.299 O1  ZJN 33 
ZJN O2  O2  O 0 1 N N N -16.633 17.006 28.156 -1.720  2.261  1.008  O2  ZJN 34 
ZJN O3  O3  O 0 1 N N N -19.972 12.146 24.317 -6.599  -1.711 -1.539 O3  ZJN 35 
ZJN O4  O4  O 0 1 Y N N -21.564 13.041 27.320 -7.731  0.344  1.163  O4  ZJN 36 
ZJN H1  H1  H 0 1 N N N -14.167 18.073 25.837 0.635   1.914  0.761  H1  ZJN 37 
ZJN H6  H2  H 0 1 N N N -18.525 13.806 23.961 -4.332  -1.813 -1.569 H6  ZJN 38 
ZJN H5  H3  H 0 1 N N N -17.169 13.624 25.125 -3.526  -1.671 0.013  H5  ZJN 39 
ZJN H7  H4  H 0 1 N N N -19.517 13.218 27.995 -4.682  0.092  1.719  H7  ZJN 40 
ZJN H8  H5  H 0 1 N N N -17.772 13.219 27.571 -6.125  0.916  1.077  H8  ZJN 41 
ZJN H10 H6  H 0 1 N N N -19.711 15.575 27.474 -3.985  2.322  1.075  H10 ZJN 42 
ZJN H9  H7  H 0 1 N N N -18.320 15.349 28.588 -4.793  2.177  -0.508 H9  ZJN 43 
ZJN H12 H8  H 0 1 N N N -24.450 11.580 26.768 -10.892 0.089  0.544  H12 ZJN 44 
ZJN H15 H9  H 0 1 N N N -14.695 20.231 28.836 3.589   1.750  -1.833 H15 ZJN 45 
ZJN H16 H10 H 0 1 N N N -13.325 19.369 28.059 3.113   3.014  -0.675 H16 ZJN 46 
ZJN H17 H11 H 0 1 N N N -11.999 20.479 29.967 5.211   4.137  -1.453 H17 ZJN 47 
ZJN H19 H12 H 0 1 N N N -10.693 24.444 29.138 8.790   2.868  0.482  H19 ZJN 48 
ZJN H21 H13 H 0 1 N N N -14.569 23.776 26.549 5.795   -0.747 0.749  H21 ZJN 49 
ZJN H22 H14 H 0 1 N N N -13.596 22.659 25.533 4.869   0.223  1.915  H22 ZJN 50 
ZJN H24 H15 H 0 1 N N N -16.061 21.122 24.772 2.214   -1.454 0.158  H24 ZJN 51 
ZJN H23 H16 H 0 1 N N N -17.203 21.823 25.968 3.013   -1.197 1.728  H23 ZJN 52 
ZJN H26 H17 H 0 1 N N N -14.897 24.656 21.980 6.400   -4.421 1.940  H26 ZJN 53 
ZJN H28 H18 H 0 1 N N N -17.141 26.469 25.106 4.475   -5.045 -1.814 H28 ZJN 54 
ZJN H13 H19 H 0 1 N N N -23.307 13.074 28.617 -9.327  1.216  2.320  H13 ZJN 55 
ZJN H14 H20 H 0 1 N N N -13.842 20.302 25.918 2.917   1.401  1.119  H14 ZJN 56 
ZJN H18 H21 H 0 1 N N N -10.520 22.373 30.459 7.571   4.523  -0.879 H18 ZJN 57 
ZJN H20 H22 H 0 1 N N N -12.342 24.612 27.322 7.641   0.841  1.267  H20 ZJN 58 
ZJN H25 H23 H 0 1 N N N -15.008 22.494 23.147 5.044   -2.398 2.299  H25 ZJN 59 
ZJN H27 H24 H 0 1 N N N -15.969 26.643 22.954 6.120   -5.742 -0.119 H27 ZJN 60 
ZJN H29 H25 H 0 1 N N N -17.265 24.308 26.276 3.122   -3.019 -1.457 H29 ZJN 61 
ZJN H3  H26 H 0 1 N N N -19.199 15.904 25.027 -3.636  0.416  -2.213 H3  ZJN 62 
ZJN H4  H27 H 0 1 N N N -17.471 15.984 24.541 -2.192  -0.407 -1.568 H4  ZJN 63 
ZJN H11 H28 H 0 1 N N N -22.602 11.184 24.827 -9.312  -1.194 -1.214 H11 ZJN 64 
ZJN H2  H29 H 0 1 N N N -15.821 16.401 25.198 -0.791  0.291  -1.181 H2  ZJN 65 
# 
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 
ZJN O1  C1  DOUB N N 1  
ZJN C1  N1  SING N N 2  
ZJN N1  N2  SING N N 3  
ZJN N2  C2  SING N N 4  
ZJN C2  O2  DOUB N N 5  
ZJN C2  N3  SING N N 6  
ZJN N3  C3  SING N N 7  
ZJN C3  C4  SING N N 8  
ZJN C4  N4  SING N N 9  
ZJN N4  C5  SING N N 10 
ZJN C5  C6  SING N N 11 
ZJN N4  C7  SING N N 12 
ZJN C7  O3  DOUB N N 13 
ZJN C7  C8  SING N N 14 
ZJN C8  C9  DOUB Y N 15 
ZJN C9  C10 SING Y N 16 
ZJN C10 C11 DOUB Y N 17 
ZJN C11 O4  SING Y N 18 
ZJN C1  C12 SING N N 19 
ZJN C12 C13 SING N N 20 
ZJN C13 C14 SING N N 21 
ZJN C14 C15 DOUB Y N 22 
ZJN C15 C16 SING Y N 23 
ZJN C16 C17 DOUB Y N 24 
ZJN C17 C18 SING Y N 25 
ZJN C18 C19 DOUB Y N 26 
ZJN C19 C20 SING N N 27 
ZJN C20 N5  SING N N 28 
ZJN N5  C21 SING N N 29 
ZJN C21 C22 SING N N 30 
ZJN C22 C23 DOUB Y N 31 
ZJN C23 C24 SING Y N 32 
ZJN C24 C25 DOUB Y N 33 
ZJN C25 C26 SING Y N 34 
ZJN C26 C27 DOUB Y N 35 
ZJN N3  C6  SING N N 36 
ZJN C8  O4  SING Y N 37 
ZJN C12 N5  SING N N 38 
ZJN C14 C19 SING Y N 39 
ZJN C22 C27 SING Y N 40 
ZJN N1  H1  SING N N 41 
ZJN C4  H6  SING N N 42 
ZJN C4  H5  SING N N 43 
ZJN C5  H7  SING N N 44 
ZJN C5  H8  SING N N 45 
ZJN C6  H10 SING N N 46 
ZJN C6  H9  SING N N 47 
ZJN C10 H12 SING N N 48 
ZJN C13 H15 SING N N 49 
ZJN C13 H16 SING N N 50 
ZJN C15 H17 SING N N 51 
ZJN C17 H19 SING N N 52 
ZJN C20 H21 SING N N 53 
ZJN C20 H22 SING N N 54 
ZJN C21 H24 SING N N 55 
ZJN C21 H23 SING N N 56 
ZJN C24 H26 SING N N 57 
ZJN C26 H28 SING N N 58 
ZJN C11 H13 SING N N 59 
ZJN C12 H14 SING N N 60 
ZJN C16 H18 SING N N 61 
ZJN C18 H20 SING N N 62 
ZJN C23 H25 SING N N 63 
ZJN C25 H27 SING N N 64 
ZJN C27 H29 SING N N 65 
ZJN C3  H3  SING N N 66 
ZJN C3  H4  SING N N 67 
ZJN C9  H11 SING N N 68 
ZJN N2  H2  SING N N 69 
# 
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 
ZJN SMILES           ACDLabs              12.01 "O=C(N1CCN(CC1)C(=O)NNC(=O)C1Cc2ccccc2CN1Cc1ccccc1)c1ccco1"                                                                                                                                       
ZJN InChI            InChI                1.06  "InChI=1S/C27H29N5O4/c33-25(28-29-27(35)31-14-12-30(13-15-31)26(34)24-11-6-16-36-24)23-17-21-9-4-5-10-22(21)19-32(23)18-20-7-2-1-3-8-20/h1-11,16,23H,12-15,17-19H2,(H,28,33)(H,29,35)/t23-/m0/s1" 
ZJN InChIKey         InChI                1.06  ZZFWUIHEKSLIOC-QHCPKHFHSA-N                                                                                                                                                                       
ZJN SMILES_CANONICAL CACTVS               3.385 "O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[C@@H]3Cc4ccccc4CN3Cc5ccccc5"                                                                                                                                  
ZJN SMILES           CACTVS               3.385 "O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[CH]3Cc4ccccc4CN3Cc5ccccc5"                                                                                                                                    
ZJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2Cc3ccccc3C[C@H]2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5"                                                                                                                                 
ZJN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2Cc3ccccc3CC2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5"                                                                                                                                     
# 
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 
ZJN "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide"                  
ZJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-~{N}'-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-2-(phenylmethyl)-3,4-dihydro-1~{H}-isoquinoline-3-carbohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZJN "Create component" 2023-03-14 RCSB 
ZJN "Initial release"  2023-03-29 RCSB 
# 
