data_Q4Y
#

_chem_comp.id                                   Q4Y
_chem_comp.name                                 "(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H35 Cl N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-23
_chem_comp.pdbx_modified_date                   2019-11-29
_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                       539.062
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q4Y
_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       6UDU
_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
Q4Y  C9   C1   C   0  1  N  N  N   9.353   1.546   96.829   2.633  -1.694  -1.063  C9   Q4Y   1  
Q4Y  C8   C2   C   0  1  N  N  N  10.829   1.578   97.273   3.263  -2.619  -0.016  C8   Q4Y   2  
Q4Y  C7   C3   C   0  1  N  N  N  11.677   2.351   96.278   4.775  -2.425  -0.037  C7   Q4Y   3  
Q4Y  C4   C4   C   0  1  Y  N  N  11.034   3.688   95.965   5.138  -0.965   0.003  C4   Q4Y   4  
Q4Y  C3   C5   C   0  1  Y  N  N  11.872   4.643   95.406   6.454  -0.636   0.301  C3   Q4Y   5  
Q4Y  C2   C6   C   0  1  Y  N  N  11.402   5.898   95.066   6.855   0.684   0.349  C2   Q4Y   6  
Q4Y  CL1  CL1  CL  0  0  N  N  N  12.494   7.046   94.389   8.503   1.082   0.719  CL1  Q4Y   7  
Q4Y  C1   C7   C   0  1  Y  N  N  10.080   6.244   95.308   5.937   1.689   0.100  C1   Q4Y   8  
Q4Y  C6   C8   C   0  1  Y  N  N   9.239   5.289   95.870   4.628   1.364  -0.193  C6   Q4Y   9  
Q4Y  C5   C9   C   0  1  Y  N  N   9.694   4.009   96.198   4.225   0.037  -0.245  C5   Q4Y  10  
Q4Y  C10  C10  C   0  1  N  N  S   8.723   2.969   96.817   2.786  -0.251  -0.580  C10  Q4Y  11  
Q4Y  C14  C11  C   0  1  N  N  N   8.395   3.354   98.245   1.916  -0.045   0.664  C14  Q4Y  12  
Q4Y  C11  C12  C   0  1  N  N  N   7.393   2.937   96.015   2.311   0.706  -1.677  C11  Q4Y  13  
Q4Y  O1   O1   O   0  1  N  N  N   6.416   3.911   96.502   1.031   0.278  -2.146  O1   Q4Y  14  
Q4Y  C12  C13  C   0  1  Y  N  N   5.587   3.380   97.442  -0.067   0.701  -1.466  C12  Q4Y  15  
Q4Y  C15  C14  C   0  1  Y  N  N   4.221   3.587   97.196  -0.965   1.556  -2.079  C15  Q4Y  16  
Q4Y  C16  C15  C   0  1  Y  N  N   3.267   3.077   98.078  -2.100   1.984  -1.417  C16  Q4Y  17  
Q4Y  C17  C16  C   0  1  Y  N  N   3.677   2.365   99.211  -2.340   1.554  -0.124  C17  Q4Y  18  
Q4Y  C18  C17  C   0  1  Y  N  N   5.044   2.166   99.432  -1.435   0.711   0.502  C18  Q4Y  19  
Q4Y  C13  C18  C   0  1  Y  N  N   6.015   2.663   98.548  -0.287   0.270  -0.152  C13  Q4Y  20  
Q4Y  N1   N1   N   0  1  N  N  R   7.312   2.524   98.815   0.603  -0.569   0.462  N1   Q4Y  21  
Q4Y  C21  C19  C   0  1  N  N  N   7.764   1.766  100.004   0.188  -1.806   1.037  C21  Q4Y  22  
Q4Y  C30  C20  C   0  1  N  N  N   7.728   2.661  101.255  -1.179  -2.245   0.509  C30  Q4Y  23  
Q4Y  C25  C21  C   0  1  N  N  N   8.036   1.803  102.495  -1.262  -3.773   0.516  C25  Q4Y  24  
Q4Y  C26  C22  C   0  1  N  N  N   7.443   2.426  103.762  -2.666  -4.203   0.947  C26  Q4Y  25  
Q4Y  C27  C23  C   0  1  N  N  N   6.082   2.164  103.866  -3.680  -3.648  -0.020  C27  Q4Y  26  
Q4Y  C29  C24  C   0  1  N  N  N   5.170   3.175  104.163  -4.605  -2.821   0.401  C29  Q4Y  27  
Q4Y  C28  C25  C   0  1  N  N  N   3.806   2.864  104.239  -5.619  -2.271  -0.568  C28  Q4Y  28  
Q4Y  N2   N2   N   0  1  N  N  N   3.041   3.767  103.358  -5.816  -0.832  -0.293  N2   Q4Y  29  
Q4Y  C24  C26  C   0  1  N  N  N   2.685   5.134  103.768  -7.148  -0.255  -0.092  C24  Q4Y  30  
Q4Y  C23  C27  C   0  1  N  N  N   2.616   3.408  102.123  -4.683  -0.072  -0.238  C23  Q4Y  31  
Q4Y  O5   O2   O   0  1  N  N  N   1.957   4.147  101.385  -3.588  -0.591  -0.296  O5   Q4Y  32  
Q4Y  C22  C28  C   0  1  N  N  N   2.959   1.985  101.665  -4.820   1.423  -0.104  C22  Q4Y  33  
Q4Y  C19  C29  C   0  1  N  N  R   2.657   1.715  100.197  -3.584   1.992   0.601  C19  Q4Y  34  
Q4Y  C20  C30  C   0  1  N  N  N   2.742   0.179   99.954  -3.658   3.497   0.606  C20  Q4Y  35  
Q4Y  O4   O3   O   0  1  N  N  N   1.982  -0.299   99.086  -4.297   4.074  -0.242  O4   Q4Y  36  
Q4Y  O3   O4   O   0  1  N  N  N   3.595  -0.495  100.593  -3.014   4.198   1.553  O3   Q4Y  37  
Q4Y  O2   O5   O   0  1  N  N  N   1.309   2.127   99.896  -3.543   1.514   1.947  O2   Q4Y  38  
Q4Y  H1   H1   H   0  1  N  N  N   8.785   0.911   97.525   3.144  -1.818  -2.018  H1   Q4Y  39  
Q4Y  H2   H2   H   0  1  N  N  N   9.295   1.122   95.816   1.576  -1.934  -1.178  H2   Q4Y  40  
Q4Y  H3   H3   H   0  1  N  N  N  11.206   0.547   97.344   2.875  -2.371   0.972  H3   Q4Y  41  
Q4Y  H4   H4   H   0  1  N  N  N  10.898   2.062   98.258   3.023  -3.656  -0.253  H4   Q4Y  42  
Q4Y  H5   H5   H   0  1  N  N  N  11.770   1.767   95.350   5.211  -2.925   0.828  H5   Q4Y  43  
Q4Y  H6   H6   H   0  1  N  N  N  12.676   2.520   96.707   5.180  -2.867  -0.947  H6   Q4Y  44  
Q4Y  H7   H7   H   0  1  N  N  N  12.910   4.401   95.233   7.170  -1.420   0.498  H7   Q4Y  45  
Q4Y  H8   H8   H   0  1  N  N  N   9.713   7.231   95.066   6.243   2.724   0.136  H8   Q4Y  46  
Q4Y  H9   H9   H   0  1  N  N  N   8.206   5.544   96.058   3.912   2.149  -0.385  H9   Q4Y  47  
Q4Y  H10  H10  H   0  1  N  N  N   9.298   3.230   98.861   2.377  -0.551   1.512  H10  Q4Y  48  
Q4Y  H11  H11  H   0  1  N  N  N   8.080   4.408   98.264   1.846   1.022   0.879  H11  Q4Y  49  
Q4Y  H12  H12  H   0  1  N  N  N   6.957   1.930   96.097   2.232   1.715  -1.273  H12  Q4Y  50  
Q4Y  H13  H13  H   0  1  N  N  N   7.613   3.157   94.960   3.023   0.698  -2.503  H13  Q4Y  51  
Q4Y  H14  H14  H   0  1  N  N  N   3.908   4.141   96.324  -0.776   1.893  -3.088  H14  Q4Y  52  
Q4Y  H15  H15  H   0  1  N  N  N   2.215   3.231   97.887  -2.795   2.651  -1.905  H15  Q4Y  53  
Q4Y  H16  H16  H   0  1  N  N  N   5.361   1.616  100.306  -1.624   0.390   1.515  H16  Q4Y  54  
Q4Y  H17  H17  H   0  1  N  N  N   7.101   0.902  100.157   0.924  -2.573   0.800  H17  Q4Y  55  
Q4Y  H18  H18  H   0  1  N  N  N   8.793   1.414   99.840   0.131  -1.693   2.120  H18  Q4Y  56  
Q4Y  H19  H19  H   0  1  N  N  N   8.482   3.457  101.161  -1.963  -1.836   1.146  H19  Q4Y  57  
Q4Y  H20  H20  H   0  1  N  N  N   6.730   3.112  101.357  -1.310  -1.879  -0.509  H20  Q4Y  58  
Q4Y  H21  H21  H   0  1  N  N  N   7.606   0.801  102.353  -1.056  -4.153  -0.485  H21  Q4Y  59  
Q4Y  H22  H22  H   0  1  N  N  N   9.127   1.721  102.612  -0.528  -4.174   1.215  H22  Q4Y  60  
Q4Y  H23  H23  H   0  1  N  N  N   7.956   2.008  104.641  -2.727  -5.291   0.953  H23  Q4Y  61  
Q4Y  H24  H24  H   0  1  N  N  N   7.597   3.515  103.731  -2.871  -3.822   1.947  H24  Q4Y  62  
Q4Y  H25  H25  H   0  1  N  N  N   5.724   1.157  103.714  -3.644  -3.933  -1.061  H25  Q4Y  63  
Q4Y  H26  H26  H   0  1  N  N  N   5.510   4.186  104.333  -4.641  -2.536   1.441  H26  Q4Y  64  
Q4Y  H27  H27  H   0  1  N  N  N   3.460   2.985  105.276  -5.256  -2.401  -1.588  H27  Q4Y  65  
Q4Y  H28  H28  H   0  1  N  N  N   3.650   1.823  103.920  -6.564  -2.799  -0.446  H28  Q4Y  66  
Q4Y  H29  H29  H   0  1  N  N  N   3.073   5.327  104.779  -7.404  -0.294   0.966  H29  Q4Y  67  
Q4Y  H30  H30  H   0  1  N  N  N   3.125   5.854  103.063  -7.149   0.782  -0.428  H30  Q4Y  68  
Q4Y  H31  H31  H   0  1  N  N  N   1.590   5.243  103.769  -7.880  -0.824  -0.665  H31  Q4Y  69  
Q4Y  H32  H32  H   0  1  N  N  N   2.378   1.277  102.273  -4.910   1.868  -1.095  H32  Q4Y  70  
Q4Y  H33  H33  H   0  1  N  N  N   4.033   1.817  101.833  -5.711   1.654   0.480  H33  Q4Y  71  
Q4Y  H34  H34  H   0  1  N  N  N   3.561  -1.401  100.309  -3.091   5.161   1.515  H34  Q4Y  72  
Q4Y  H35  H35  H   0  1  N  N  N   1.128   2.955  100.324  -2.787   1.837   2.456  H35  Q4Y  73  
#   #
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
Q4Y  CL1  C2   SING  N  N   1  
Q4Y  C2   C1   DOUB  Y  N   2  
Q4Y  C2   C3   SING  Y  N   3  
Q4Y  C1   C6   SING  Y  N   4  
Q4Y  C3   C4   DOUB  Y  N   5  
Q4Y  C6   C5   DOUB  Y  N   6  
Q4Y  C4   C5   SING  Y  N   7  
Q4Y  C4   C7   SING  N  N   8  
Q4Y  C11  O1   SING  N  N   9  
Q4Y  C11  C10  SING  N  N  10  
Q4Y  C5   C10  SING  N  N  11  
Q4Y  C7   C8   SING  N  N  12  
Q4Y  O1   C12  SING  N  N  13  
Q4Y  C10  C9   SING  N  N  14  
Q4Y  C10  C14  SING  N  N  15  
Q4Y  C9   C8   SING  N  N  16  
Q4Y  C15  C12  DOUB  Y  N  17  
Q4Y  C15  C16  SING  Y  N  18  
Q4Y  C12  C13  SING  Y  N  19  
Q4Y  C16  C17  DOUB  Y  N  20  
Q4Y  C14  N1   SING  N  N  21  
Q4Y  C13  N1   SING  N  N  22  
Q4Y  C13  C18  DOUB  Y  N  23  
Q4Y  N1   C21  SING  N  N  24  
Q4Y  O4   C20  DOUB  N  N  25  
Q4Y  C17  C18  SING  Y  N  26  
Q4Y  C17  C19  SING  N  N  27  
Q4Y  O2   C19  SING  N  N  28  
Q4Y  C20  C19  SING  N  N  29  
Q4Y  C20  O3   SING  N  N  30  
Q4Y  C21  C30  SING  N  N  31  
Q4Y  C19  C22  SING  N  N  32  
Q4Y  C30  C25  SING  N  N  33  
Q4Y  O5   C23  DOUB  N  N  34  
Q4Y  C22  C23  SING  N  N  35  
Q4Y  C23  N2   SING  N  N  36  
Q4Y  C25  C26  SING  N  N  37  
Q4Y  N2   C24  SING  N  N  38  
Q4Y  N2   C28  SING  N  N  39  
Q4Y  C26  C27  SING  N  N  40  
Q4Y  C27  C29  DOUB  N  E  41  
Q4Y  C29  C28  SING  N  N  42  
Q4Y  C9   H1   SING  N  N  43  
Q4Y  C9   H2   SING  N  N  44  
Q4Y  C8   H3   SING  N  N  45  
Q4Y  C8   H4   SING  N  N  46  
Q4Y  C7   H5   SING  N  N  47  
Q4Y  C7   H6   SING  N  N  48  
Q4Y  C3   H7   SING  N  N  49  
Q4Y  C1   H8   SING  N  N  50  
Q4Y  C6   H9   SING  N  N  51  
Q4Y  C14  H10  SING  N  N  52  
Q4Y  C14  H11  SING  N  N  53  
Q4Y  C11  H12  SING  N  N  54  
Q4Y  C11  H13  SING  N  N  55  
Q4Y  C15  H14  SING  N  N  56  
Q4Y  C16  H15  SING  N  N  57  
Q4Y  C18  H16  SING  N  N  58  
Q4Y  C21  H17  SING  N  N  59  
Q4Y  C21  H18  SING  N  N  60  
Q4Y  C30  H19  SING  N  N  61  
Q4Y  C30  H20  SING  N  N  62  
Q4Y  C25  H21  SING  N  N  63  
Q4Y  C25  H22  SING  N  N  64  
Q4Y  C26  H23  SING  N  N  65  
Q4Y  C26  H24  SING  N  N  66  
Q4Y  C27  H25  SING  N  N  67  
Q4Y  C29  H26  SING  N  N  68  
Q4Y  C28  H27  SING  N  N  69  
Q4Y  C28  H28  SING  N  N  70  
Q4Y  C24  H29  SING  N  N  71  
Q4Y  C24  H30  SING  N  N  72  
Q4Y  C24  H31  SING  N  N  73  
Q4Y  C22  H32  SING  N  N  74  
Q4Y  C22  H33  SING  N  N  75  
Q4Y  O3   H34  SING  N  N  76  
Q4Y  O2   H35  SING  N  N  77  
#   #
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
Q4Y  SMILES            ACDLabs               12.01  "C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(O)=O)O"  
Q4Y  InChI             InChI                 1.03   "InChI=1S/C30H35ClN2O5/c1-32-14-5-3-2-4-6-15-33-19-29(13-7-8-21-16-23(31)10-11-24(21)29)20-38-26-12-9-22(17-25(26)33)30(37,28(35)36)18-27(32)34/h3,5,9-12,16-17,37H,2,4,6-8,13-15,18-20H2,1H3,(H,35,36)/b5-3+/t29-,30+/m0/s1"  
Q4Y  InChIKey          InChI                 1.03   YDILMFFNALPZSF-FHJBEINISA-N  
Q4Y  SMILES_CANONICAL  CACTVS                3.385  "CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O"  
Q4Y  SMILES            CACTVS                3.385  "CN1CC=CCCCC[N]2C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C](O)(CC1=O)C(O)=O"  
Q4Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](CC1=O)(C(=O)O)O"  
Q4Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)C(CC1=O)(C(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          Q4Y
_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       "(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q4Y  "Create component"  2019-09-23  RCSB  
Q4Y  "Initial release"   2019-12-04  RCSB  
##
