data_JE9
#

_chem_comp.id                                   JE9
_chem_comp.name                                 "3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H26 F N5 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-26
_chem_comp.pdbx_modified_date                   2022-02-11
_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                       519.524
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JE9
_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       7EVJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
JE9  CBE  C1   C  0  1  N  N  N   -6.462  11.177   1.656   -9.509   1.045   0.419  CBE  JE9   1  
JE9  CBF  C2   C  0  1  N  N  N   -6.832  12.108   2.744   -8.502   2.195   0.355  CBF  JE9   2  
JE9  CBD  C3   C  0  1  N  N  N   -7.347  10.683   2.728   -8.533   1.142  -0.754  CBD  JE9   3  
JE9  NBB  N1   N  0  1  Y  N  N   -8.740  10.383   2.238   -7.433   0.175  -0.800  NBB  JE9   4  
JE9  CBC  C4   C  0  1  Y  N  N   -9.779  11.200   2.134   -6.247   0.296  -0.169  CBC  JE9   5  
JE9  NBA  N2   N  0  1  Y  N  N   -9.140   9.178   1.806   -7.433  -1.036  -1.502  NBA  JE9   6  
JE9  CAZ  C5   C  0  1  Y  N  N  -10.424   9.263   1.458   -6.285  -1.629  -1.307  CAZ  JE9   7  
JE9  CAX  C6   C  0  1  Y  N  N  -10.842  10.528   1.631   -5.506  -0.811  -0.466  CAX  JE9   8  
JE9  CAT  C7   C  0  1  Y  N  N  -12.113  11.024   1.424   -4.130  -1.099   0.011  CAT  JE9   9  
JE9  CAS  C8   C  0  1  Y  N  N  -13.197  10.273   0.868   -3.133  -0.134  -0.108  CAS  JE9  10  
JE9  FAY  F1   F  0  1  N  N  N  -12.958   9.023   0.469   -3.414   1.068  -0.657  FAY  JE9  11  
JE9  CAU  C9   C  0  1  Y  N  N  -12.414  12.335   1.849   -3.834  -2.334   0.584  CAU  JE9  12  
JE9  CAV  C10  C  0  1  Y  N  N  -13.676  12.911   1.706   -2.554  -2.602   1.028  CAV  JE9  13  
JE9  CBG  C11  C  0  1  N  N  N  -13.788  14.257   2.198   -2.238  -3.939   1.647  CBG  JE9  14  
JE9  OBH  O1   O  0  1  N  N  N  -14.796  14.941   1.520   -1.819  -4.849   0.628  OBH  JE9  15  
JE9  CAW  C12  C  0  1  Y  N  N  -14.731  12.138   1.127   -1.562  -1.648   0.905  CAW  JE9  16  
JE9  CAR  C13  C  0  1  Y  N  N  -14.494  10.828   0.645   -1.848  -0.411   0.341  CAR  JE9  17  
JE9  NAQ  N3   N  0  1  N  N  N  -15.465   9.965   0.158   -0.841   0.555   0.223  NAQ  JE9  18  
JE9  CAO  C14  C  0  1  N  N  N  -15.372   9.191  -0.989    0.454   0.187   0.265  CAO  JE9  19  
JE9  OAP  O2   O  0  1  N  N  N  -14.425   9.348  -1.777    0.751  -0.993   0.306  OAP  JE9  20  
JE9  CAI  C15  C  0  1  Y  N  N  -16.284   8.138  -1.143    1.507   1.207   0.261  CAI  JE9  21  
JE9  CAF  C16  C  0  1  Y  N  N  -16.456   7.319  -2.218    2.904   0.974   0.296  CAF  JE9  22  
JE9  CAA  C17  C  0  1  Y  N  N  -15.940   7.330  -3.456    3.649  -0.206   0.341  CAA  JE9  23  
JE9  CAH  C18  C  0  1  Y  N  N  -17.063   7.588  -0.168    1.320   2.592   0.217  CAH  JE9  24  
JE9  CAG  C19  C  0  1  Y  N  N  -17.771   6.508  -0.648    2.572   3.183   0.230  CAG  JE9  25  
JE9  CAJ  C20  C  0  1  N  N  N  -18.682   5.716   0.045    2.827   4.566   0.197  CAJ  JE9  26  
JE9  OAL  O3   O  0  1  N  N  N  -19.312   4.753  -0.439    3.972   4.973   0.213  OAL  JE9  27  
JE9  CAK  C21  C  0  1  N  N  N  -18.842   6.022   1.544    1.680   5.542   0.140  CAK  JE9  28  
JE9  NAE  N4   N  0  1  Y  N  N  -17.388   6.346  -1.932    3.535   2.184   0.279  NAE  JE9  29  
JE9  CAD  C22  C  0  1  Y  N  N  -17.829   5.361  -2.869    4.895   2.253   0.306  CAD  JE9  30  
JE9  CAC  C23  C  0  1  Y  N  N  -17.283   5.405  -4.129    5.647   1.132   0.349  CAC  JE9  31  
JE9  CAB  C24  C  0  1  Y  N  N  -16.323   6.388  -4.416    5.030  -0.132   0.368  CAB  JE9  32  
JE9  OAM  O4   O  0  1  N  N  N  -15.779   6.475  -5.678    5.779  -1.262   0.412  OAM  JE9  33  
JE9  CAN  C25  C  0  1  N  N  N  -14.607   5.832  -5.979    6.561  -1.520  -0.655  CAN  JE9  34  
JE9  OBJ  O5   O  0  1  N  N  N  -14.033   5.195  -5.086    6.503  -0.807  -1.637  OBJ  JE9  35  
JE9  NBI  N5   N  0  1  N  N  N  -14.095   5.901  -7.260    7.406  -2.569  -0.633  NBI  JE9  36  
JE9  CBL  C26  C  0  1  N  N  N  -14.815   6.655  -8.314    8.256  -2.850  -1.793  CBL  JE9  37  
JE9  CBK  C27  C  0  1  N  N  N  -12.828   5.207  -7.595    7.476  -3.429   0.551  CBK  JE9  38  
JE9  H1   H1   H  0  1  N  N  N   -5.430  10.803   1.586   -9.334   0.262   1.157  H1   JE9  39  
JE9  H2   H2   H  0  1  N  N  N   -6.865  11.333   0.645  -10.556   1.281   0.224  H2   JE9  40  
JE9  H3   H3   H  0  1  N  N  N   -6.082  12.416   3.487   -8.885   3.187   0.118  H3   JE9  41  
JE9  H4   H4   H  0  1  N  N  N   -7.517  12.946   2.546   -7.664   2.169   1.051  H4   JE9  42  
JE9  H5   H5   H  0  1  N  N  N   -6.917   9.991   3.467   -8.936   1.441  -1.722  H5   JE9  43  
JE9  H6   H6   H  0  1  N  N  N   -9.778  12.244   2.409   -5.939   1.120   0.457  H6   JE9  44  
JE9  H7   H7   H  0  1  N  N  N  -11.031   8.446   1.095   -5.984  -2.581  -1.720  H7   JE9  45  
JE9  H8   H8   H  0  1  N  N  N  -11.630  12.920   2.307   -4.607  -3.083   0.682  H8   JE9  46  
JE9  H9   H9   H  0  1  N  N  N  -12.831  14.779   2.047   -1.440  -3.820   2.380  H9   JE9  47  
JE9  H10  H10  H  0  1  N  N  N  -14.026  14.232   3.272   -3.128  -4.330   2.141  H10  JE9  48  
JE9  H11  H11  H  0  1  N  N  N  -14.858  15.828   1.855   -1.599  -5.731   0.956  H11  JE9  49  
JE9  H12  H12  H  0  1  N  N  N  -15.723  12.560   1.056   -0.563  -1.862   1.254  H12  JE9  50  
JE9  H13  H13  H  0  1  N  N  N  -16.313   9.894   0.684   -1.077   1.490   0.112  H13  JE9  51  
JE9  H14  H14  H  0  1  N  N  N  -15.212   8.084  -3.717    3.154  -1.166   0.355  H14  JE9  52  
JE9  H15  H15  H  0  1  N  N  N  -17.118   7.952   0.848    0.372   3.108   0.178  H15  JE9  53  
JE9  H16  H16  H  0  1  N  N  N  -19.535   5.296   1.995    1.049   5.412   1.019  H16  JE9  54  
JE9  H17  H17  H  0  1  N  N  N  -17.863   5.950   2.039    2.070   6.560   0.120  H17  JE9  55  
JE9  H18  H18  H  0  1  N  N  N  -19.243   7.039   1.670    1.093   5.360  -0.760  H18  JE9  56  
JE9  H19  H19  H  0  1  N  N  N  -18.560   4.614  -2.598    5.380   3.218   0.291  H19  JE9  57  
JE9  H20  H20  H  0  1  N  N  N  -17.587   4.696  -4.885    6.725   1.206   0.370  H20  JE9  58  
JE9  H21  H21  H  0  1  N  N  N  -15.726   7.101  -7.889    9.202  -2.318  -1.687  H21  JE9  59  
JE9  H22  H22  H  0  1  N  N  N  -14.165   7.452  -8.704    8.446  -3.921  -1.853  H22  JE9  60  
JE9  H23  H23  H  0  1  N  N  N  -15.088   5.972  -9.132    7.752  -2.518  -2.701  H23  JE9  61  
JE9  H24  H24  H  0  1  N  N  N  -12.437   4.704  -6.698    6.498  -3.875   0.734  H24  JE9  62  
JE9  H25  H25  H  0  1  N  N  N  -13.015   4.461  -8.382    8.209  -4.218   0.385  H25  JE9  63  
JE9  H26  H26  H  0  1  N  N  N  -12.092   5.941  -7.954    7.771  -2.834   1.416  H26  JE9  64  
#   #
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
JE9  CBL  NBI  SING  N  N   1  
JE9  CBK  NBI  SING  N  N   2  
JE9  NBI  CAN  SING  N  N   3  
JE9  CAN  OAM  SING  N  N   4  
JE9  CAN  OBJ  DOUB  N  N   5  
JE9  OAM  CAB  SING  N  N   6  
JE9  CAB  CAC  SING  Y  N   7  
JE9  CAB  CAA  DOUB  Y  N   8  
JE9  CAC  CAD  DOUB  Y  N   9  
JE9  CAA  CAF  SING  Y  N  10  
JE9  CAD  NAE  SING  Y  N  11  
JE9  CAF  NAE  SING  Y  N  12  
JE9  CAF  CAI  DOUB  Y  N  13  
JE9  NAE  CAG  SING  Y  N  14  
JE9  OAP  CAO  DOUB  N  N  15  
JE9  CAI  CAO  SING  N  N  16  
JE9  CAI  CAH  SING  Y  N  17  
JE9  CAO  NAQ  SING  N  N  18  
JE9  CAG  CAH  DOUB  Y  N  19  
JE9  CAG  CAJ  SING  N  N  20  
JE9  OAL  CAJ  DOUB  N  N  21  
JE9  CAJ  CAK  SING  N  N  22  
JE9  NAQ  CAR  SING  N  N  23  
JE9  FAY  CAS  SING  N  N  24  
JE9  CAR  CAS  DOUB  Y  N  25  
JE9  CAR  CAW  SING  Y  N  26  
JE9  CAS  CAT  SING  Y  N  27  
JE9  CAW  CAV  DOUB  Y  N  28  
JE9  CAT  CAX  SING  N  N  29  
JE9  CAT  CAU  DOUB  Y  N  30  
JE9  CAZ  CAX  SING  Y  N  31  
JE9  CAZ  NBA  DOUB  Y  N  32  
JE9  OBH  CBG  SING  N  N  33  
JE9  CAX  CBC  DOUB  Y  N  34  
JE9  CBE  CBD  SING  N  N  35  
JE9  CBE  CBF  SING  N  N  36  
JE9  CAV  CAU  SING  Y  N  37  
JE9  CAV  CBG  SING  N  N  38  
JE9  NBA  NBB  SING  Y  N  39  
JE9  CBC  NBB  SING  Y  N  40  
JE9  NBB  CBD  SING  N  N  41  
JE9  CBD  CBF  SING  N  N  42  
JE9  CBE  H1   SING  N  N  43  
JE9  CBE  H2   SING  N  N  44  
JE9  CBF  H3   SING  N  N  45  
JE9  CBF  H4   SING  N  N  46  
JE9  CBD  H5   SING  N  N  47  
JE9  CBC  H6   SING  N  N  48  
JE9  CAZ  H7   SING  N  N  49  
JE9  CAU  H8   SING  N  N  50  
JE9  CBG  H9   SING  N  N  51  
JE9  CBG  H10  SING  N  N  52  
JE9  OBH  H11  SING  N  N  53  
JE9  CAW  H12  SING  N  N  54  
JE9  NAQ  H13  SING  N  N  55  
JE9  CAA  H14  SING  N  N  56  
JE9  CAH  H15  SING  N  N  57  
JE9  CAK  H16  SING  N  N  58  
JE9  CAK  H17  SING  N  N  59  
JE9  CAK  H18  SING  N  N  60  
JE9  CAD  H19  SING  N  N  61  
JE9  CAC  H20  SING  N  N  62  
JE9  CBL  H21  SING  N  N  63  
JE9  CBL  H22  SING  N  N  64  
JE9  CBL  H23  SING  N  N  65  
JE9  CBK  H24  SING  N  N  66  
JE9  CBK  H25  SING  N  N  67  
JE9  CBK  H26  SING  N  N  68  
#   #
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
JE9  InChI             InChI                 1.03   "InChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)"  
JE9  InChIKey          InChI                 1.03   UMURGYUDULFAPH-UHFFFAOYSA-N  
JE9  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O"  
JE9  SMILES            CACTVS                3.385  "CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O"  
JE9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)CO"  
JE9  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)CO"  
#
_pdbx_chem_comp_identifier.comp_id          JE9
_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-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-(hydroxymethyl)phenyl]carbamoyl]-3-ethanoyl-indolizin-7-yl] ~{N},~{N}-dimethylcarbamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JE9  "Create component"  2021-05-26  PDBJ  
JE9  "Initial release"   2022-02-16  RCSB  
##
