data_JJH
#

_chem_comp.id                                   JJH
_chem_comp.name                                 cadazolid
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H29 F2 N3 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-28
_chem_comp.pdbx_modified_date                   2019-04-05
_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                       585.553
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JJH
_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       6QUL
_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
JJH  CAT  C1   C  0  1  Y  N  N  184.766  173.300  170.137   -5.589  -0.087  -0.068  CAT  JJH   1  
JJH  CAN  C2   C  0  1  N  N  N  185.338  171.365  171.581   -5.497  -2.486  -0.533  CAN  JJH   2  
JJH  CAQ  C3   C  0  1  N  N  N  188.995  177.735  171.952    0.491   0.187  -0.711  CAQ  JJH   3  
JJH  CBC  C4   C  0  1  Y  N  N  185.188  175.951  169.356   -4.251   2.340   0.224  CBC  JJH   4  
JJH  CAR  C5   C  0  1  N  N  N  189.297  176.656  170.899   -0.264   0.997  -1.770  CAR  JJH   5  
JJH  CAO  C6   C  0  1  N  N  N  185.034  171.780  173.018   -6.199  -3.836  -0.366  CAO  JJH   6  
JJH  CAU  C7   C  0  1  N  N  N  188.281  175.600  171.019   -1.769   0.791  -1.585  CAU  JJH   7  
JJH  CAW  C8   C  0  1  Y  N  N  185.950  175.402  170.378   -3.545   1.174  -0.082  CAW  JJH   8  
JJH  OAJ  O1   O  0  1  N  N  N  196.049  180.611  175.500    8.646  -1.252   1.905  OAJ  JJH   9  
JJH  CAY  C9   C  0  1  N  N  N  190.089  178.814  171.890    1.994   0.436  -0.853  CAY  JJH  10  
JJH  CBA  C10  C  0  1  Y  N  N  184.003  173.866  169.117   -6.291   1.094   0.236  CBA  JJH  11  
JJH  CAV  C11  C  0  1  N  N  N  186.592  177.346  171.771   -1.486   0.430   0.794  CAV  JJH  12  
JJH  OAI  O2   O  0  1  N  N  N  199.217  183.868  173.024   12.646  -0.019  -0.999  OAI  JJH  13  
JJH  CBB  C12  C  0  1  N  N  N  182.790  171.816  168.831   -8.386  -0.295   0.227  CBB  JJH  14  
JJH  CAX  C13  C  0  1  N  N  N  183.561  171.267  169.847   -7.592  -1.384  -0.067  CAX  JJH  15  
JJH  CAZ  C14  C  0  1  Y  N  N  185.745  174.082  170.759   -4.209  -0.033  -0.228  CAZ  JJH  16  
JJH  CAP  C15  C  0  1  N  N  N  184.641  170.391  172.540   -5.922  -3.286  -1.767  CAP  JJH  17  
JJH  CAS  C16  C  0  1  N  N  N  187.638  178.384  171.645    0.027   0.625   0.681  CAS  JJH  18  
JJH  NAK  N1   N  0  1  N  N  N  184.543  172.020  170.503   -6.264  -1.281  -0.211  NAK  JJH  19  
JJH  NAL  N2   N  0  1  N  N  N  186.902  176.121  170.992   -2.162   1.225  -0.239  NAL  JJH  20  
JJH  NAM  N3   N  0  1  N  N  N  195.496  181.127  173.363    8.210   0.126   0.184  NAM  JJH  21  
JJH  OAC  O3   O  0  1  N  N  N  188.987  177.159  173.259    0.218  -1.204  -0.891  OAC  JJH  22  
JJH  OAD  O4   O  0  1  N  N  N  190.337  179.337  173.200    2.697  -0.318   0.137  OAD  JJH  23  
JJH  OAE  O5   O  0  1  N  N  N  182.367  173.677  167.564   -8.411   2.014   0.661  OAE  JJH  24  
JJH  OAF  O6   O  0  1  N  N  N  181.060  171.457  167.341  -10.352  -1.544   0.241  OAF  JJH  25  
JJH  OAG  O7   O  0  1  N  N  N  181.701  169.820  168.588  -10.606   0.622   0.664  OAG  JJH  26  
JJH  OAH  O8   O  0  1  N  N  N  197.574  181.572  174.052   10.329  -0.218   0.838  OAH  JJH  27  
JJH  CBD  C17  C  0  1  N  N  N  183.017  173.139  168.460   -7.753   1.023   0.397  CBD  JJH  28  
JJH  CBE  C18  C  0  1  Y  N  N  184.217  175.184  168.731   -5.608   2.304   0.380  CBE  JJH  29  
JJH  CBF  C19  C  0  1  N  N  N  181.820  171.012  168.228   -9.840  -0.450   0.376  CBF  JJH  30  
JJH  CBG  C20  C  0  1  Y  N  N  191.604  179.833  173.222    4.052  -0.209   0.149  CBG  JJH  31  
JJH  CBH  C21  C  0  1  Y  N  N  192.591  179.001  173.727    4.798  -0.915   1.085  CBH  JJH  32  
JJH  CBI  C22  C  0  1  Y  N  N  191.918  181.102  172.763    4.691   0.602  -0.776  CBI  JJH  33  
JJH  CBJ  C23  C  0  1  Y  N  N  194.231  180.713  173.318    6.813   0.013   0.173  CBJ  JJH  34  
JJH  CBK  C24  C  0  1  N  N  N  196.281  181.695  172.252    9.009   0.957  -0.730  CBK  JJH  35  
JJH  CBL  C25  C  0  1  N  N  R  197.202  182.531  173.054   10.460   0.714  -0.274  CBL  JJH  36  
JJH  CBM  C26  C  0  1  Y  N  N  193.906  179.440  173.772    6.176  -0.804   1.097  CBM  JJH  37  
JJH  CBN  C27  C  0  1  Y  N  N  193.236  181.541  172.810    6.068   0.713  -0.765  CBN  JJH  38  
JJH  CBO  C28  C  0  1  N  N  N  196.349  181.068  174.398    9.036  -0.500   1.034  CBO  JJH  39  
JJH  CBP  C29  C  0  1  N  N  N  198.355  183.078  172.206   11.280   0.089  -1.405  CBP  JJH  40  
JJH  FAA  F1   F  0  1  N  N  N  185.381  177.227  168.968   -3.590   3.510   0.363  FAA  JJH  41  
JJH  FAB  F2   F  0  1  N  N  N  192.276  177.815  174.148    4.176  -1.709   1.984  FAB  JJH  42  
JJH  HAN  H1   H  0  1  N  N  N  186.392  171.145  171.354   -4.432  -2.441  -0.305  HAN  JJH  43  
JJH  HAS  H2   H  0  1  N  N  N  190.297  176.233  171.076   -0.024   2.055  -1.657  HAS  JJH  44  
JJH  HAT  H3   H  0  1  N  N  N  189.258  177.097  169.892    0.031   0.661  -2.764  HAT  JJH  45  
JJH  HAO  H4   H  0  1  N  N  N  185.855  171.900  173.740   -5.596  -4.678  -0.028  HAO  JJH  46  
JJH  HAP  H5   H  0  1  N  N  N  184.256  172.531  173.219   -7.231  -3.826  -0.017  HAP  JJH  47  
JJH  HAX  H6   H  0  1  N  N  N  188.406  174.897  170.183   -2.309   1.378  -2.328  HAX  JJH  48  
JJH  HAW  H7   H  0  1  N  N  N  188.437  175.070  171.970   -2.009  -0.265  -1.711  HAW  JJH  49  
JJH  HA2  H8   H  0  1  N  N  N  191.015  178.372  171.493    2.322   0.127  -1.845  HA2  JJH  50  
JJH  HA1  H9   H  0  1  N  N  N  189.760  179.629  171.229    2.201   1.497  -0.716  HA1  JJH  51  
JJH  HAY  H10  H  0  1  N  N  N  185.639  177.761  171.410   -1.728  -0.624   0.657  HAY  JJH  52  
JJH  HAZ  H11  H  0  1  N  N  N  186.494  177.073  172.832   -1.822   0.754   1.779  HAZ  JJH  53  
JJH  HAI  H12  H  0  1  N  N  N  199.931  184.207  172.497   13.226  -0.408  -1.668  HAI  JJH  54  
JJH  HA0  H13  H  0  1  N  N  N  183.400  170.239  170.137   -8.057  -2.351  -0.192  HA0  JJH  55  
JJH  HA3  H14  H  0  1  N  N  N  186.349  173.654  171.545   -3.657  -0.930  -0.466  HA3  JJH  56  
JJH  HAQ  H15  H  0  1  N  N  N  183.580  170.139  172.394   -6.772  -2.914  -2.339  HAQ  JJH  57  
JJH  HAR  H16  H  0  1  N  N  N  185.179  169.508  172.914   -5.136  -3.766  -2.350  HAR  JJH  58  
JJH  HAU  H17  H  0  1  N  N  N  187.641  178.788  170.622    0.530   0.022   1.438  HAU  JJH  59  
JJH  HAV  H18  H  0  1  N  N  N  187.444  179.197  172.360    0.271   1.676   0.832  HAV  JJH  60  
JJH  HAC  H19  H  0  1  N  N  N  188.800  177.833  173.902    0.664  -1.777  -0.253  HAC  JJH  61  
JJH  H1   H20  H  0  1  N  N  N  181.001  169.408  168.096  -11.557   0.470   0.753  H1   JJH  62  
JJH  HBE  H21  H  0  1  N  N  N  183.622  175.614  167.938   -6.151   3.208   0.613  HBE  JJH  63  
JJH  HBI  H22  H  0  1  N  N  N  191.144  181.746  172.371    4.111   1.147  -1.507  HBI  JJH  64  
JJH  HBL  H23  H  0  1  N  N  N  195.662  182.295  171.569    8.872   0.631  -1.762  HBL  JJH  65  
JJH  HBK  H24  H  0  1  N  N  N  196.813  180.921  171.680    8.744   2.009  -0.622  HBK  JJH  66  
JJH  HBM  H25  H  0  1  N  N  N  196.653  183.370  173.506   10.917   1.646   0.060  HBM  JJH  67  
JJH  HBN  H26  H  0  1  N  N  N  194.678  178.792  174.160    6.756  -1.352   1.824  HBN  JJH  68  
JJH  HBO  H27  H  0  1  N  N  N  193.488  182.528  172.451    6.564   1.345  -1.487  HBO  JJH  69  
JJH  HBP  H28  H  0  1  N  N  N  197.950  183.700  171.394   11.214   0.717  -2.293  HBP  JJH  70  
JJH  HBQ  H29  H  0  1  N  N  N  198.924  182.240  171.777   10.889  -0.903  -1.632  HBQ  JJH  71  
#   #
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
JJH  OAF  CBF  DOUB  N  N   1  
JJH  OAE  CBD  DOUB  N  N   2  
JJH  CBF  OAG  SING  N  N   3  
JJH  CBF  CBB  SING  N  N   4  
JJH  CBD  CBB  SING  N  N   5  
JJH  CBD  CBA  SING  N  N   6  
JJH  CBE  CBA  DOUB  Y  N   7  
JJH  CBE  CBC  SING  Y  N   8  
JJH  CBB  CAX  DOUB  N  N   9  
JJH  FAA  CBC  SING  N  N  10  
JJH  CBA  CAT  SING  Y  N  11  
JJH  CBC  CAW  DOUB  Y  N  12  
JJH  CAX  NAK  SING  N  N  13  
JJH  CAT  NAK  SING  N  N  14  
JJH  CAT  CAZ  DOUB  Y  N  15  
JJH  CAW  CAZ  SING  Y  N  16  
JJH  CAW  NAL  SING  N  N  17  
JJH  NAK  CAN  SING  N  N  18  
JJH  CAR  CAU  SING  N  N  19  
JJH  CAR  CAQ  SING  N  N  20  
JJH  NAL  CAU  SING  N  N  21  
JJH  NAL  CAV  SING  N  N  22  
JJH  CAN  CAP  SING  N  N  23  
JJH  CAN  CAO  SING  N  N  24  
JJH  CAS  CAV  SING  N  N  25  
JJH  CAS  CAQ  SING  N  N  26  
JJH  CAY  CAQ  SING  N  N  27  
JJH  CAY  OAD  SING  N  N  28  
JJH  CAQ  OAC  SING  N  N  29  
JJH  CBP  OAI  SING  N  N  30  
JJH  CBP  CBL  SING  N  N  31  
JJH  CBK  CBL  SING  N  N  32  
JJH  CBK  NAM  SING  N  N  33  
JJH  CAP  CAO  SING  N  N  34  
JJH  CBI  CBN  DOUB  Y  N  35  
JJH  CBI  CBG  SING  Y  N  36  
JJH  CBN  CBJ  SING  Y  N  37  
JJH  CBL  OAH  SING  N  N  38  
JJH  OAD  CBG  SING  N  N  39  
JJH  CBG  CBH  DOUB  Y  N  40  
JJH  CBJ  NAM  SING  N  N  41  
JJH  CBJ  CBM  DOUB  Y  N  42  
JJH  NAM  CBO  SING  N  N  43  
JJH  CBH  CBM  SING  Y  N  44  
JJH  CBH  FAB  SING  N  N  45  
JJH  OAH  CBO  SING  N  N  46  
JJH  CBO  OAJ  DOUB  N  N  47  
JJH  CAN  HAN  SING  N  N  48  
JJH  CAR  HAS  SING  N  N  49  
JJH  CAR  HAT  SING  N  N  50  
JJH  CAO  HAO  SING  N  N  51  
JJH  CAO  HAP  SING  N  N  52  
JJH  CAU  HAX  SING  N  N  53  
JJH  CAU  HAW  SING  N  N  54  
JJH  CAY  HA2  SING  N  N  55  
JJH  CAY  HA1  SING  N  N  56  
JJH  CAV  HAY  SING  N  N  57  
JJH  CAV  HAZ  SING  N  N  58  
JJH  OAI  HAI  SING  N  N  59  
JJH  CAX  HA0  SING  N  N  60  
JJH  CAZ  HA3  SING  N  N  61  
JJH  CAP  HAQ  SING  N  N  62  
JJH  CAP  HAR  SING  N  N  63  
JJH  CAS  HAU  SING  N  N  64  
JJH  CAS  HAV  SING  N  N  65  
JJH  OAC  HAC  SING  N  N  66  
JJH  OAG  H1   SING  N  N  67  
JJH  CBE  HBE  SING  N  N  68  
JJH  CBI  HBI  SING  N  N  69  
JJH  CBK  HBL  SING  N  N  70  
JJH  CBK  HBK  SING  N  N  71  
JJH  CBL  HBM  SING  N  N  72  
JJH  CBM  HBN  SING  N  N  73  
JJH  CBN  HBO  SING  N  N  74  
JJH  CBP  HBP  SING  N  N  75  
JJH  CBP  HBQ  SING  N  N  76  
#   #
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
JJH  InChI             InChI                 1.03   "InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1"  
JJH  InChIKey          InChI                 1.03   XWFCFMXQTBGXQW-GOSISDBHSA-N  
JJH  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2"  
JJH  SMILES            CACTVS                3.385  "OC[CH]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2"  
JJH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1N2C[C@@H](OC2=O)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O"  
JJH  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1N2CC(OC2=O)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JJH
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-cyclopropyl-6-fluoranyl-7-[4-[[2-fluoranyl-4-[(5~{R})-5-(hydroxymethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]phenoxy]methyl]-4-oxidanyl-piperidin-1-yl]-4-oxidanylidene-quinoline-3-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
JJH  "Create component"  2019-02-28  RCSB  
JJH  "Initial release"   2019-04-10  RCSB  
##
