data_8EI
#

_chem_comp.id                                   8EI
_chem_comp.name                                 "(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H20 Cl F N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-16
_chem_comp.pdbx_modified_date                   2022-04-29
_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                       446.863
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ?
_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       7S76
_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
8EI  O1   O1   O   0  1  N  N  N  139.276   9.037  122.639   4.459   1.932  -1.562  O1   8EI   1  
8EI  C4   C1   C   0  1  N  N  N  140.240   8.603  122.028   4.239   1.071  -0.733  C4   8EI   2  
8EI  O    O2   O   0  1  N  N  N  140.038   7.834  120.807   5.256   0.351  -0.224  O    8EI   3  
8EI  C3   C2   C   0  1  N  N  N  140.475   8.266  119.528   6.589   0.654  -0.715  C3   8EI   4  
8EI  C2   C3   C   0  1  Y  N  N  139.399   9.186  119.006   7.590  -0.245  -0.036  C2   8EI   5  
8EI  N5   N1   N   0  1  Y  N  N  138.583   9.931  119.793   7.973  -1.418  -0.468  N5   8EI   6  
8EI  N    N2   N   0  1  Y  N  N  137.749  10.614  118.901   8.909  -1.906   0.458  N    8EI   7  
8EI  C    C4   C   0  1  N  N  N  136.753  11.501  119.554   9.618  -3.187   0.399  C    8EI   8  
8EI  C1   C5   C   0  1  Y  N  N  138.047  10.304  117.632   9.026  -0.964   1.410  C1   8EI   9  
8EI  N1   N3   N   0  1  Y  N  N  139.063   9.403  117.698   8.233   0.029   1.098  N1   8EI  10  
8EI  N2   N4   N   0  1  N  N  N  141.440   8.539  122.572   2.977   0.840  -0.320  N2   8EI  11  
8EI  C5   C6   C   0  1  N  N  S  141.524   8.298  123.995   1.871   1.628  -0.870  C5   8EI  12  
8EI  C6   C7   C   0  1  N  N  N  141.581   6.754  124.183   1.357   0.988  -2.177  C6   8EI  13  
8EI  C7   C8   C   0  1  N  N  N  143.006   6.240  124.530   0.220   0.070  -1.680  C7   8EI  14  
8EI  C9   C9   C   0  1  Y  N  N  142.822   8.626  124.558   0.690   1.605   0.075  C9   8EI  15  
8EI  C8   C10  C   0  1  Y  N  N  143.659   7.537  124.853  -0.267   0.701  -0.396  C8   8EI  16  
8EI  C10  C11  C   0  1  Y  N  N  143.424   9.821  124.869   0.216   2.146   1.225  C10  8EI  17  
8EI  N3   N5   N   0  1  Y  N  N  144.652   9.512  125.375  -1.002   1.615   1.491  N3   8EI  18  
8EI  C11  C12  C   0  1  N  N  N  145.629  10.518  125.852  -1.842   1.943   2.645  C11  8EI  19  
8EI  C12  C13  C   0  1  Y  N  N  144.857   8.170  125.423  -1.317   0.718   0.497  C12  8EI  20  
8EI  C13  C14  C   0  1  N  N  N  146.023   7.329  125.816  -2.547  -0.077   0.405  C13  8EI  21  
8EI  O2   O3   O   0  1  N  N  N  147.056   7.455  125.184  -2.580  -1.202   0.866  O2   8EI  22  
8EI  N4   N6   N   0  1  N  N  N  145.838   6.337  126.681  -3.640   0.440  -0.191  N4   8EI  23  
8EI  C14  C15  C   0  1  Y  N  N  146.601   5.219  126.680  -4.843  -0.275  -0.187  C14  8EI  24  
8EI  C19  C16  C   0  1  Y  N  N  146.386   4.328  127.713  -6.052   0.400  -0.086  C19  8EI  25  
8EI  C18  C17  C   0  1  Y  N  N  147.160   3.193  127.826  -7.239  -0.309  -0.082  C18  8EI  26  
8EI  CL   CL1  CL  0  0  N  N  N  146.849   2.051  129.167  -8.752   0.533   0.044  CL   8EI  27  
8EI  C15  C18  C   0  1  Y  N  N  147.596   4.972  125.732  -4.829  -1.660  -0.290  C15  8EI  28  
8EI  C16  C19  C   0  1  Y  N  N  148.411   3.849  125.815  -6.017  -2.364  -0.286  C16  8EI  29  
8EI  C17  C20  C   0  1  Y  N  N  148.220   2.941  126.835  -7.222  -1.691  -0.180  C17  8EI  30  
8EI  F    F1   F   0  1  N  N  N  149.007   1.871  126.936  -8.383  -2.382  -0.175  F    8EI  31  
8EI  H1   H1   H   0  1  N  N  N  140.599   7.404  118.856   6.625   0.490  -1.792  H1   8EI  32  
8EI  H2   H2   H   0  1  N  N  N  141.430   8.805  119.613   6.828   1.694  -0.497  H2   8EI  33  
8EI  H3   H3   H   0  1  N  N  N  136.871  11.444  120.646  10.552  -3.060  -0.148  H3   8EI  34  
8EI  H4   H4   H   0  1  N  N  N  136.912  12.537  119.221   9.833  -3.530   1.411  H4   8EI  35  
8EI  H5   H5   H   0  1  N  N  N  135.738  11.178  119.278   8.996  -3.923  -0.110  H5   8EI  36  
8EI  H6   H6   H   0  1  N  N  N  137.577  10.690  116.740   9.667  -1.014   2.277  H6   8EI  37  
8EI  H7   H7   H   0  1  N  N  N  142.265   8.653  122.018   2.801   0.153   0.342  H7   8EI  38  
8EI  H8   H8   H   0  1  N  N  N  140.688   8.740  124.557   2.191   2.653  -1.052  H8   8EI  39  
8EI  H9   H9   H   0  1  N  N  N  140.898   6.474  124.999   0.970   1.750  -2.855  H9   8EI  40  
8EI  H10  H10  H   0  1  N  N  N  141.252   6.274  123.249   2.142   0.405  -2.658  H10  8EI  41  
8EI  H11  H11  H   0  1  N  N  N  142.998   5.558  125.393  -0.586   0.035  -2.413  H11  8EI  42  
8EI  H12  H12  H   0  1  N  N  N  143.483   5.742  123.673   0.600  -0.933  -1.488  H12  8EI  43  
8EI  H13  H13  H   0  1  N  N  N  143.007  10.809  124.739   0.727   2.882   1.829  H13  8EI  44  
8EI  H14  H14  H   0  1  N  N  N  146.536  10.008  126.209  -2.561   2.713   2.365  H14  8EI  45  
8EI  H15  H15  H   0  1  N  N  N  145.890  11.196  125.026  -2.376   1.050   2.971  H15  8EI  46  
8EI  H16  H16  H   0  1  N  N  N  145.186  11.098  126.675  -1.216   2.309   3.459  H16  8EI  47  
8EI  H17  H17  H   0  1  N  N  N  145.107   6.420  127.358  -3.593   1.308  -0.623  H17  8EI  48  
8EI  H18  H18  H   0  1  N  N  N  145.607   4.521  128.436  -6.065   1.477  -0.010  H18  8EI  49  
8EI  H19  H19  H   0  1  N  N  N  147.735   5.668  124.918  -3.889  -2.186  -0.373  H19  8EI  50  
8EI  H20  H20  H   0  1  N  N  N  149.190   3.688  125.084  -6.006  -3.441  -0.366  H20  8EI  51  
#   #
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
8EI  C1   N1   DOUB  Y  N   1  
8EI  C1   N    SING  Y  N   2  
8EI  N1   C2   SING  Y  N   3  
8EI  N    C    SING  N  N   4  
8EI  N    N5   SING  Y  N   5  
8EI  C2   C3   SING  N  N   6  
8EI  C2   N5   DOUB  Y  N   7  
8EI  C3   O    SING  N  N   8  
8EI  O    C4   SING  N  N   9  
8EI  C4   N2   SING  N  N  10  
8EI  C4   O1   DOUB  N  N  11  
8EI  N2   C5   SING  N  N  12  
8EI  C5   C6   SING  N  N  13  
8EI  C5   C9   SING  N  N  14  
8EI  C6   C7   SING  N  N  15  
8EI  C7   C8   SING  N  N  16  
8EI  C9   C8   SING  Y  N  17  
8EI  C9   C10  DOUB  Y  N  18  
8EI  C8   C12  DOUB  Y  N  19  
8EI  C10  N3   SING  Y  N  20  
8EI  O2   C13  DOUB  N  N  21  
8EI  N3   C12  SING  Y  N  22  
8EI  N3   C11  SING  N  N  23  
8EI  C12  C13  SING  N  N  24  
8EI  C15  C16  DOUB  Y  N  25  
8EI  C15  C14  SING  Y  N  26  
8EI  C16  C17  SING  Y  N  27  
8EI  C13  N4   SING  N  N  28  
8EI  C14  N4   SING  N  N  29  
8EI  C14  C19  DOUB  Y  N  30  
8EI  C17  F    SING  N  N  31  
8EI  C17  C18  DOUB  Y  N  32  
8EI  C19  C18  SING  Y  N  33  
8EI  C18  CL   SING  N  N  34  
8EI  C3   H1   SING  N  N  35  
8EI  C3   H2   SING  N  N  36  
8EI  C    H3   SING  N  N  37  
8EI  C    H4   SING  N  N  38  
8EI  C    H5   SING  N  N  39  
8EI  C1   H6   SING  N  N  40  
8EI  N2   H7   SING  N  N  41  
8EI  C5   H8   SING  N  N  42  
8EI  C6   H9   SING  N  N  43  
8EI  C6   H10  SING  N  N  44  
8EI  C7   H11  SING  N  N  45  
8EI  C7   H12  SING  N  N  46  
8EI  C10  H13  SING  N  N  47  
8EI  C11  H14  SING  N  N  48  
8EI  C11  H15  SING  N  N  49  
8EI  C11  H16  SING  N  N  50  
8EI  N4   H17  SING  N  N  51  
8EI  C19  H18  SING  N  N  52  
8EI  C15  H19  SING  N  N  53  
8EI  C16  H20  SING  N  N  54  
#   #
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
8EI  SMILES            ACDLabs               12.01  "Cn1cnc(COC(=O)NC2CCc3c2cn(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1"  
8EI  InChI             InChI                 1.03   "InChI=1S/C20H20ClFN6O3/c1-27-8-13-12(18(27)19(29)24-11-3-5-15(22)14(21)7-11)4-6-16(13)25-20(30)31-9-17-23-10-28(2)26-17/h3,5,7-8,10,16H,4,6,9H2,1-2H3,(H,24,29)(H,25,30)/t16-/m0/s1"  
8EI  InChIKey          InChI                 1.03   XELJQKQGQUNRJT-INIZCTEOSA-N  
8EI  SMILES_CANONICAL  CACTVS                3.385  "Cn1cnc(COC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1"  
8EI  SMILES            CACTVS                3.385  "Cn1cnc(COC(=O)N[CH]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1"  
8EI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CC[C@@H]2NC(=O)OCc4ncn(n4)C"  
8EI  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CCC2NC(=O)OCc4ncn(n4)C"  
#   #
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
8EI  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate"  
8EI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(6~{S})-3-[(3-chloranyl-4-fluoranyl-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-6-yl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8EI  "Create component"  2021-09-16  RCSB  
8EI  "Modify formula"    2021-10-04  RCSB  
8EI  "Initial release"   2022-05-04  RCSB  
##
