data_ZLV
#

_chem_comp.id                                   ZLV
_chem_comp.name                                 "(3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H40 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-05
_chem_comp.pdbx_modified_date                   2021-07-09
_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                       484.631
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZLV
_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       7MOS
_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
ZLV  O1   O1   O  0  1  N  N  N  90.663  46.531  -37.752   7.781   0.602   1.225  O1   ZLV   1  
ZLV  O2   O2   O  0  1  N  N  N  84.973  54.635  -33.100  -4.675  -0.076  -0.147  O2   ZLV   2  
ZLV  O3   O3   O  0  1  N  N  N  87.035  56.119  -38.336   0.347  -1.490   1.716  O3   ZLV   3  
ZLV  C1   C1   C  0  1  N  N  N  91.028  45.557  -35.623   8.865   1.525  -0.727  C1   ZLV   4  
ZLV  C2   C2   C  0  1  N  N  N  90.085  46.403  -36.473   7.651   0.765  -0.188  C2   ZLV   5  
ZLV  O    O4   O  0  1  N  N  N  88.810  45.818  -36.603   7.578  -0.519  -0.811  O    ZLV   6  
ZLV  C9   C3   C  0  1  N  N  N  87.735  56.085  -37.331   0.221  -1.554   0.512  C9   ZLV   7  
ZLV  N    N1   N  0  1  N  N  N  88.070  54.957  -36.704   0.041  -0.421  -0.226  N    ZLV   8  
ZLV  C10  C4   C  0  1  N  N  R  88.267  57.378  -36.726   0.259  -2.885  -0.193  C10  ZLV   9  
ZLV  C23  C5   C  0  1  N  N  N  88.858  58.369  -37.756   1.442  -3.756   0.236  C23  ZLV  10  
ZLV  C22  C6   C  0  1  N  N  N  87.962  59.472  -37.185   0.406  -4.870   0.402  C22  ZLV  11  
ZLV  N1   N2   N  0  1  N  N  N  87.109  58.393  -36.445  -0.671  -3.865   0.387  N1   ZLV  12  
ZLV  C11  C7   C  0  1  N  N  N  86.831  58.623  -34.973  -1.700  -4.241  -0.599  C11  ZLV  13  
ZLV  C12  C8   C  0  1  N  N  N  85.870  57.610  -34.383  -3.085  -4.077   0.031  C12  ZLV  14  
ZLV  C13  C9   C  0  1  N  N  N  85.581  57.900  -32.920  -3.967  -3.230  -0.887  C13  ZLV  15  
ZLV  C14  C10  C  0  1  N  N  N  84.690  56.885  -32.214  -4.998  -2.472  -0.047  C14  ZLV  16  
ZLV  C15  C11  C  0  1  N  N  N  85.294  55.508  -31.995  -5.367  -1.169  -0.757  C15  ZLV  17  
ZLV  C16  C12  C  0  1  Y  N  N  83.668  54.224  -33.280  -5.331   1.114  -0.107  C16  ZLV  18  
ZLV  C21  C13  C  0  1  Y  N  N  82.694  54.373  -32.299  -6.715   1.141  -0.182  C21  ZLV  19  
ZLV  C20  C14  C  0  1  Y  N  N  81.410  53.912  -32.530  -7.391   2.345  -0.148  C20  ZLV  20  
ZLV  C19  C15  C  0  1  Y  N  N  81.096  53.296  -33.721  -6.692   3.534  -0.040  C19  ZLV  21  
ZLV  C18  C16  C  0  1  Y  N  N  82.060  53.140  -34.703  -5.313   3.526   0.041  C18  ZLV  22  
ZLV  C17  C17  C  0  1  Y  N  N  83.361  53.608  -34.511  -4.621   2.314   0.013  C17  ZLV  23  
ZLV  C25  C18  C  0  1  Y  N  N  84.331  53.436  -35.607  -3.146   2.312   0.110  C25  ZLV  24  
ZLV  N2   N3   N  0  1  Y  N  N  85.663  53.784  -35.595  -2.317   1.219   0.229  N2   ZLV  25  
ZLV  C26  C19  C  0  1  Y  N  N  84.146  52.890  -36.859  -2.337   3.409   0.094  C26  ZLV  26  
ZLV  N3   N4   N  0  1  Y  N  N  85.309  52.889  -37.589  -1.073   2.990   0.215  N3   ZLV  27  
ZLV  C24  C20  C  0  1  Y  N  N  86.202  53.439  -36.793  -1.051   1.686   0.312  C24  ZLV  28  
ZLV  C8   C21  C  0  1  N  N  S  87.644  53.646  -37.154   0.189   0.854   0.505  C8   ZLV  29  
ZLV  C7   C22  C  0  1  N  N  N  88.503  52.571  -36.488   1.402   1.614  -0.034  C7   ZLV  30  
ZLV  C6   C23  C  0  1  N  N  N  88.150  51.148  -36.872   2.676   0.824   0.274  C6   ZLV  31  
ZLV  C5   C24  C  0  1  N  N  N  88.996  50.133  -36.122   3.890   1.584  -0.265  C5   ZLV  32  
ZLV  C4   C25  C  0  1  N  N  N  88.968  48.723  -36.672   5.164   0.794   0.043  C4   ZLV  33  
ZLV  C3   C26  C  0  1  N  N  N  89.878  47.790  -35.867   6.377   1.554  -0.496  C3   ZLV  34  
ZLV  C    C27  C  0  1  N  N  N  90.580  45.361  -34.182  10.139   0.735  -0.419  C    ZLV  35  
ZLV  H1   H1   H  0  1  N  N  N  91.524  46.925  -37.673   7.836   1.434   1.714  H1   ZLV  36  
ZLV  H2   H2   H  0  1  N  N  N  91.117  44.566  -36.092   8.766   1.649  -1.806  H2   ZLV  37  
ZLV  H3   H3   H  0  1  N  N  N  92.013  46.047  -35.612   8.921   2.504  -0.252  H3   ZLV  38  
ZLV  H4   H4   H  0  1  N  N  N  88.413  45.728  -35.744   7.489  -0.485  -1.773  H4   ZLV  39  
ZLV  H5   H5   H  0  1  N  N  N  88.641  55.018  -35.886  -0.172  -0.451  -1.172  H5   ZLV  40  
ZLV  H6   H6   H  0  1  N  N  N  88.919  57.220  -35.854   0.167  -2.786  -1.274  H6   ZLV  41  
ZLV  H7   H7   H  0  1  N  N  N  88.645  58.112  -38.804   2.166  -3.940  -0.558  H7   ZLV  42  
ZLV  H8   H8   H  0  1  N  N  N  89.935  58.555  -37.636   1.905  -3.441   1.171  H8   ZLV  43  
ZLV  H9   H9   H  0  1  N  N  N  88.482  60.171  -36.514   0.369  -5.551  -0.449  H9   ZLV  44  
ZLV  H10  H10  H  0  1  N  N  N  87.407  60.039  -37.947   0.489  -5.395   1.354  H10  ZLV  45  
ZLV  H12  H12  H  0  1  N  N  N  87.782  58.564  -34.424  -1.620  -3.597  -1.474  H12  ZLV  46  
ZLV  H13  H13  H  0  1  N  N  N  86.399  59.627  -34.851  -1.557  -5.280  -0.896  H13  ZLV  47  
ZLV  H14  H14  H  0  1  N  N  N  84.926  57.643  -34.947  -3.540  -5.058   0.169  H14  ZLV  48  
ZLV  H15  H15  H  0  1  N  N  N  86.313  56.607  -34.467  -2.988  -3.583   0.998  H15  ZLV  49  
ZLV  H16  H16  H  0  1  N  N  N  86.542  57.937  -32.386  -3.347  -2.519  -1.431  H16  ZLV  50  
ZLV  H17  H17  H  0  1  N  N  N  85.090  58.882  -32.860  -4.483  -3.879  -1.595  H17  ZLV  51  
ZLV  H18  H18  H  0  1  N  N  N  84.425  57.297  -31.229  -5.890  -3.085   0.076  H18  ZLV  52  
ZLV  H19  H19  H  0  1  N  N  N  83.778  56.761  -32.817  -4.574  -2.245   0.932  H19  ZLV  53  
ZLV  H20  H20  H  0  1  N  N  N  84.891  55.079  -31.066  -6.442  -1.006  -0.680  H20  ZLV  54  
ZLV  H21  H21  H  0  1  N  N  N  86.387  55.601  -31.912  -5.085  -1.236  -1.808  H21  ZLV  55  
ZLV  H22  H22  H  0  1  N  N  N  82.939  54.847  -31.360  -7.266   0.216  -0.269  H22  ZLV  56  
ZLV  H23  H23  H  0  1  N  N  N  80.650  54.036  -31.772  -8.470   2.359  -0.205  H23  ZLV  57  
ZLV  H24  H24  H  0  1  N  N  N  80.093  52.933  -33.890  -7.226   4.472  -0.021  H24  ZLV  58  
ZLV  H25  H25  H  0  1  N  N  N  81.802  52.650  -35.630  -4.771   4.456   0.127  H25  ZLV  59  
ZLV  H26  H26  H  0  1  N  N  N  86.149  54.216  -34.836  -2.590   0.289   0.249  H26  ZLV  60  
ZLV  H27  H27  H  0  1  N  N  N  83.202  52.510  -37.221  -2.660   4.435  -0.000  H27  ZLV  61  
ZLV  H29  H29  H  0  1  N  N  N  87.759  53.568  -38.245   0.328   0.650   1.567  H29  ZLV  62  
ZLV  H30  H30  H  0  1  N  N  N  89.552  52.750  -36.766   1.304   1.738  -1.112  H30  ZLV  63  
ZLV  H31  H31  H  0  1  N  N  N  88.390  52.669  -35.398   1.458   2.593   0.441  H31  ZLV  64  
ZLV  H32  H32  H  0  1  N  N  N  87.090  50.969  -36.639   2.775   0.700   1.352  H32  ZLV  65  
ZLV  H33  H33  H  0  1  N  N  N  88.315  51.020  -37.952   2.620  -0.155  -0.201  H33  ZLV  66  
ZLV  H34  H34  H  0  1  N  N  N  90.039  50.482  -36.140   3.791   1.708  -1.343  H34  ZLV  67  
ZLV  H35  H35  H  0  1  N  N  N  88.639  50.098  -35.082   3.946   2.563   0.210  H35  ZLV  68  
ZLV  H36  H36  H  0  1  N  N  N  87.937  48.342  -36.628   5.262   0.670   1.121  H36  ZLV  69  
ZLV  H37  H37  H  0  1  N  N  N  89.309  48.740  -37.718   5.108  -0.185  -0.432  H37  ZLV  70  
ZLV  H38  H38  H  0  1  N  N  N  90.863  48.271  -35.774   6.433   2.534  -0.021  H38  ZLV  71  
ZLV  H39  H39  H  0  1  N  N  N  89.436  47.663  -34.868   6.279   1.679  -1.574  H39  ZLV  72  
ZLV  H40  H40  H  0  1  N  N  N  91.317  44.742  -33.649  10.238   0.611   0.659  H40  ZLV  73  
ZLV  H41  H41  H  0  1  N  N  N  90.497  46.340  -33.687  10.083  -0.244  -0.895  H41  ZLV  74  
ZLV  H42  H42  H  0  1  N  N  N  89.601  44.859  -34.167  11.003   1.276  -0.803  H42  ZLV  75  
#   #
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
ZLV  O3   C9   DOUB  N  N   1  
ZLV  C23  C22  SING  N  N   2  
ZLV  C23  C10  SING  N  N   3  
ZLV  O1   C2   SING  N  N   4  
ZLV  N3   C26  SING  Y  N   5  
ZLV  N3   C24  DOUB  Y  N   6  
ZLV  C9   C10  SING  N  N   7  
ZLV  C9   N    SING  N  N   8  
ZLV  C22  N1   SING  N  N   9  
ZLV  C8   C24  SING  N  N  10  
ZLV  C8   N    SING  N  N  11  
ZLV  C8   C7   SING  N  N  12  
ZLV  C6   C7   SING  N  N  13  
ZLV  C6   C5   SING  N  N  14  
ZLV  C26  C25  DOUB  Y  N  15  
ZLV  C24  N2   SING  Y  N  16  
ZLV  C10  N1   SING  N  N  17  
ZLV  C4   C5   SING  N  N  18  
ZLV  C4   C3   SING  N  N  19  
ZLV  O    C2   SING  N  N  20  
ZLV  C2   C3   SING  N  N  21  
ZLV  C2   C1   SING  N  N  22  
ZLV  N1   C11  SING  N  N  23  
ZLV  C1   C    SING  N  N  24  
ZLV  C25  N2   SING  Y  N  25  
ZLV  C25  C17  SING  N  N  26  
ZLV  C11  C12  SING  N  N  27  
ZLV  C18  C17  DOUB  Y  N  28  
ZLV  C18  C19  SING  Y  N  29  
ZLV  C17  C16  SING  Y  N  30  
ZLV  C12  C13  SING  N  N  31  
ZLV  C19  C20  DOUB  Y  N  32  
ZLV  C16  O2   SING  N  N  33  
ZLV  C16  C21  DOUB  Y  N  34  
ZLV  O2   C15  SING  N  N  35  
ZLV  C13  C14  SING  N  N  36  
ZLV  C20  C21  SING  Y  N  37  
ZLV  C14  C15  SING  N  N  38  
ZLV  O1   H1   SING  N  N  39  
ZLV  C1   H2   SING  N  N  40  
ZLV  C1   H3   SING  N  N  41  
ZLV  O    H4   SING  N  N  42  
ZLV  N    H5   SING  N  N  43  
ZLV  C10  H6   SING  N  N  44  
ZLV  C23  H7   SING  N  N  45  
ZLV  C23  H8   SING  N  N  46  
ZLV  C22  H9   SING  N  N  47  
ZLV  C22  H10  SING  N  N  48  
ZLV  C11  H12  SING  N  N  49  
ZLV  C11  H13  SING  N  N  50  
ZLV  C12  H14  SING  N  N  51  
ZLV  C12  H15  SING  N  N  52  
ZLV  C13  H16  SING  N  N  53  
ZLV  C13  H17  SING  N  N  54  
ZLV  C14  H18  SING  N  N  55  
ZLV  C14  H19  SING  N  N  56  
ZLV  C15  H20  SING  N  N  57  
ZLV  C15  H21  SING  N  N  58  
ZLV  C21  H22  SING  N  N  59  
ZLV  C20  H23  SING  N  N  60  
ZLV  C19  H24  SING  N  N  61  
ZLV  C18  H25  SING  N  N  62  
ZLV  N2   H26  SING  N  N  63  
ZLV  C26  H27  SING  N  N  64  
ZLV  C8   H29  SING  N  N  65  
ZLV  C7   H30  SING  N  N  66  
ZLV  C7   H31  SING  N  N  67  
ZLV  C6   H32  SING  N  N  68  
ZLV  C6   H33  SING  N  N  69  
ZLV  C5   H34  SING  N  N  70  
ZLV  C5   H35  SING  N  N  71  
ZLV  C4   H36  SING  N  N  72  
ZLV  C4   H37  SING  N  N  73  
ZLV  C3   H38  SING  N  N  74  
ZLV  C3   H39  SING  N  N  75  
ZLV  C    H40  SING  N  N  76  
ZLV  C    H41  SING  N  N  77  
ZLV  C    H42  SING  N  N  78  
#   #
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
ZLV  SMILES            ACDLabs               12.01  "CCC(O)(O)CCCCCC1NC(=O)C2CCN2CCCCCOc2ccccc2c2cnc1[NH]2"  
ZLV  InChI             InChI                 1.03   "InChI=1S/C27H40N4O4/c1-2-27(33,34)15-8-3-5-12-21-25-28-19-22(29-25)20-11-6-7-13-24(20)35-18-10-4-9-16-31-17-14-23(31)26(32)30-21/h6-7,11,13,19,21,23,33-34H,2-5,8-10,12,14-18H2,1H3,(H,28,29)(H,30,32)/t21-,23+/m0/s1"  
ZLV  InChIKey          InChI                 1.03   UDDWOBRBECZUIE-JTHBVZDNSA-N  
ZLV  SMILES_CANONICAL  CACTVS                3.385  "CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CCN2CCCCCOc3ccccc3c4[nH]c1nc4"  
ZLV  SMILES            CACTVS                3.385  "CCC(O)(O)CCCCC[CH]1NC(=O)[CH]2CCN2CCCCCOc3ccccc3c4[nH]c1nc4"  
ZLV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(CCCCC[C@H]1c2[nH]c(cn2)-c3ccccc3OCCCCCN4CC[C@@H]4C(=O)N1)(O)O"  
ZLV  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(CCCCCC1c2[nH]c(cn2)-c3ccccc3OCCCCCN4CCC4C(=O)N1)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          ZLV
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZLV  "Create component"  2021-05-05  RCSB  
ZLV  "Initial release"   2021-07-14  RCSB  
##
