data_2EI
# 
_chem_comp.id                                    2EI 
_chem_comp.name                                  "2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H33 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-11 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        535.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2EI 
_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        8PO1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
2EI C1  C1  C 0 1 N N R N N N 1.825  37.224 -23.941 5.307   3.279  1.140  C1  2EI 1  
2EI C2  C2  C 0 1 N N N N N N 1.874  35.936 -24.758 4.032   2.410  1.186  C2  2EI 2  
2EI C3  C3  C 0 1 N N S N N N 1.070  34.913 -23.951 4.012   1.749  -0.217 C3  2EI 3  
2EI C7  C4  C 0 1 N N N N N N 1.591  37.604 -19.099 9.492   3.276  -1.567 C7  2EI 4  
2EI C8  C5  C 0 1 Y N N N N N -1.381 35.420 -23.716 3.830   -0.722 0.145  C8  2EI 5  
2EI C9  C6  C 0 1 Y N N N N N -2.503 35.108 -24.441 2.844   -1.660 0.053  C9  2EI 6  
2EI C10 C7  C 0 1 Y N N N N N -2.035 34.263 -25.481 1.661   -0.994 -0.359 C10 2EI 7  
2EI C11 C8  C 0 1 Y N N N N N -2.776 33.694 -26.626 0.340   -1.626 -0.592 C11 2EI 8  
2EI C12 C9  C 0 1 Y N N N N N -3.507 34.533 -27.459 0.264   -2.915 -1.116 C12 2EI 9  
2EI C13 C10 C 0 1 Y N N N N N -4.207 34.018 -28.534 -0.967  -3.501 -1.333 C13 2EI 10 
2EI C14 C11 C 0 1 Y N N N N N -4.121 32.673 -28.846 -2.127  -2.812 -1.031 C14 2EI 11 
2EI C15 C12 C 0 1 Y N N N N N -3.333 31.845 -28.057 -2.060  -1.528 -0.509 C15 2EI 12 
2EI C16 C13 C 0 1 Y N N N N N -2.707 32.333 -26.917 -0.829  -0.935 -0.283 C16 2EI 13 
2EI C19 C14 C 0 1 Y N N N N N -4.145 27.579 -27.398 -6.100  -0.682 1.200  C19 2EI 14 
2EI C20 C15 C 0 1 Y N N N N N -4.496 26.280 -27.730 -7.152  0.134  1.562  C20 2EI 15 
2EI C21 C16 C 0 1 Y N N N N N -3.728 25.578 -28.660 -7.705  1.010  0.626  C21 2EI 16 
2EI C22 C17 C 0 1 Y N N N N N -2.590 26.156 -29.197 -7.183  1.048  -0.669 C22 2EI 17 
2EI C24 C18 C 0 1 N N N N N N -1.921 25.177 -30.116 -7.988  2.075  -1.424 C24 2EI 18 
2EI C27 C19 C 0 1 Y N N N N N -3.888 35.502 -24.096 2.983   -3.109 0.333  C27 2EI 19 
2EI C30 C20 C 0 1 Y N N N N N -6.206 34.996 -23.856 2.245   -5.117 1.405  C30 2EI 20 
2EI C31 C21 C 0 1 Y N N N N N -4.938 34.602 -24.235 2.079   -3.768 1.172  C31 2EI 21 
2EI O2  O1  O 0 1 N N N N N N -4.729 23.383 -28.965 -9.476  2.198  1.702  O2  2EI 22 
2EI C25 C22 C 0 1 N N N N N N -3.858 24.201 -29.190 -8.810  1.984  0.707  C25 2EI 23 
2EI N3  N1  N 0 1 N N N N N N -2.792 24.007 -30.013 -8.975  2.602  -0.475 N3  2EI 24 
2EI C26 C23 C 0 1 N N N N N N -2.570 22.785 -30.774 -9.978  3.629  -0.768 C26 2EI 25 
2EI C23 C24 C 0 1 Y N N N N N -2.249 27.455 -28.848 -6.133  0.230  -1.019 C23 2EI 26 
2EI C18 C25 C 0 1 Y N N N N N -3.014 28.181 -27.941 -5.587  -0.633 -0.083 C18 2EI 27 
2EI C17 C26 C 0 1 N N N N N N -2.622 29.586 -27.576 -4.438  -1.528 -0.468 C17 2EI 28 
2EI O1  O2  O 0 1 N N N N N N -3.332 30.517 -28.416 -3.203  -0.854 -0.215 O1  2EI 29 
2EI N4  N2  N 0 1 Y N N N N N -6.498 36.221 -23.412 3.240   -5.784 0.850  N4  2EI 30 
2EI C29 C27 C 0 1 Y N N N N N -5.478 37.083 -23.291 4.111   -5.200 0.049  C29 2EI 31 
2EI C28 C28 C 0 1 Y N N N N N -4.173 36.769 -23.599 4.019   -3.855 -0.238 C28 2EI 32 
2EI N2  N3  N 0 1 Y N N N N N -0.713 34.129 -25.443 1.946   0.281  -0.502 N2  2EI 33 
2EI N1  N4  N 0 1 Y N N N N N -0.340 34.843 -24.344 3.297   0.471  -0.185 N1  2EI 34 
2EI C4  C29 C 0 1 N N N N N N 1.279  35.354 -22.505 5.523   1.533  -0.482 C4  2EI 35 
2EI N   N5  N 0 1 N N N N N N 1.811  36.717 -22.547 6.181   2.718  0.100  N   2EI 36 
2EI C   C30 C 0 1 N N N N N N 0.689  38.170 -24.313 6.018   3.237  2.495  C   2EI 37 
2EI C5  C31 C 0 1 N N N N N N 2.285  37.449 -21.519 7.383   3.206  -0.264 C5  2EI 38 
2EI O   O3  O 0 1 N N N N N N 2.735  38.579 -21.685 7.829   4.192  0.285  O   2EI 39 
2EI C6  C32 C 0 1 N N N N N N 2.264  36.780 -20.167 8.175   2.527  -1.352 C6  2EI 40 
2EI H1  H1  H 0 1 N N N N N N 2.772  37.759 -24.103 5.046   4.307  0.891  H1  2EI 41 
2EI H2  H2  H 0 1 N N N N N N 2.913  35.598 -24.882 4.109   1.654  1.967  H2  2EI 42 
2EI H3  H3  H 0 1 N N N N N N 1.418  36.090 -25.747 3.148   3.030  1.333  H3  2EI 43 
2EI H4  H4  H 0 1 N N N N N N 1.533  33.924 -24.084 3.578   2.420  -0.959 H4  2EI 44 
2EI H5  H5  H 0 1 N N N N N N 1.613  37.057 -18.145 10.064  2.784  -2.354 H5  2EI 45 
2EI H6  H6  H 0 1 N N N N N N 2.122  38.561 -18.985 9.281   4.304  -1.859 H6  2EI 46 
2EI H7  H7  H 0 1 N N N N N N 0.547  37.796 -19.388 10.068  3.271  -0.642 H7  2EI 47 
2EI H8  H8  H 0 1 N N N N N N -1.341 36.014 -22.815 4.854   -0.902 0.435  H8  2EI 48 
2EI H9  H9  H 0 1 N N N N N N -3.528 35.595 -27.265 1.168   -3.456 -1.353 H9  2EI 49 
2EI H10 H10 H 0 1 N N N N N N -4.825 34.670 -29.134 -1.025  -4.500 -1.739 H10 2EI 50 
2EI H11 H11 H 0 1 N N N N N N -4.660 32.272 -29.692 -3.088  -3.275 -1.202 H11 2EI 51 
2EI H12 H12 H 0 1 N N N N N N -2.171 31.663 -26.261 -0.776  0.065  0.123  H12 2EI 52 
2EI H13 H13 H 0 1 N N N N N N -4.760 28.134 -26.705 -5.672  -1.359 1.924  H13 2EI 53 
2EI H14 H14 H 0 1 N N N N N N -5.357 25.815 -27.273 -7.548  0.095  2.566  H14 2EI 54 
2EI H15 H15 H 0 1 N N N N N N -0.901 24.945 -29.776 -7.337  2.878  -1.771 H15 2EI 55 
2EI H16 H16 H 0 1 N N N N N N -1.886 25.558 -31.147 -8.493  1.610  -2.271 H16 2EI 56 
2EI H17 H17 H 0 1 N N N N N N -7.006 34.273 -23.922 1.555   -5.634 2.055  H17 2EI 57 
2EI H18 H18 H 0 1 N N N N N N -4.765 33.613 -24.632 1.263   -3.229 1.630  H18 2EI 58 
2EI H19 H19 H 0 1 N N N N N N -3.352 22.052 -30.528 -10.891 3.153  -1.127 H19 2EI 59 
2EI H20 H20 H 0 1 N N N N N N -2.605 23.012 -31.850 -10.195 4.194  0.138  H20 2EI 60 
2EI H21 H21 H 0 1 N N N N N N -1.584 22.369 -30.519 -9.595  4.303  -1.535 H21 2EI 61 
2EI H22 H22 H 0 1 N N N N N N -1.374 27.910 -29.288 -5.734  0.263  -2.022 H22 2EI 62 
2EI H23 H23 H 0 1 N N N N N N -1.539 29.714 -27.721 -4.478  -2.444 0.121  H23 2EI 63 
2EI H24 H24 H 0 1 N N N N N N -2.876 29.775 -26.523 -4.507  -1.773 -1.528 H24 2EI 64 
2EI H25 H25 H 0 1 N N N N N N -5.692 38.079 -22.932 4.910   -5.784 -0.385 H25 2EI 65 
2EI H26 H26 H 0 1 N N N N N N -3.385 37.494 -23.457 4.735   -3.384 -0.895 H26 2EI 66 
2EI H27 H27 H 0 1 N N N N N N 0.322  35.338 -21.963 5.869   0.626  0.014  H27 2EI 67 
2EI H28 H28 H 0 1 N N N N N N 1.994  34.684 -22.005 5.717   1.477  -1.553 H28 2EI 68 
2EI H29 H29 H 0 1 N N N N N N 0.733  39.065 -23.676 6.922   3.844  2.449  H29 2EI 69 
2EI H30 H30 H 0 1 N N N N N N 0.789  38.466 -25.368 5.355   3.631  3.265  H30 2EI 70 
2EI H31 H31 H 0 1 N N N N N N -0.275 37.662 -24.164 6.283   2.208  2.734  H31 2EI 71 
2EI H32 H32 H 0 1 N N N N N N 1.727  35.824 -20.260 7.599   2.531  -2.277 H32 2EI 72 
2EI H33 H33 H 0 1 N N N N N N 3.302  36.589 -19.857 8.385   1.498  -1.059 H33 2EI 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 
2EI C26 N3  SING N N 1  
2EI C24 N3  SING N N 2  
2EI C24 C22 SING N N 3  
2EI N3  C25 SING N N 4  
2EI C22 C23 DOUB Y N 5  
2EI C22 C21 SING Y N 6  
2EI C25 O2  DOUB N N 7  
2EI C25 C21 SING N N 8  
2EI C23 C18 SING Y N 9  
2EI C14 C13 DOUB Y N 10 
2EI C14 C15 SING Y N 11 
2EI C21 C20 DOUB Y N 12 
2EI C13 C12 SING Y N 13 
2EI O1  C15 SING N N 14 
2EI O1  C17 SING N N 15 
2EI C15 C16 DOUB Y N 16 
2EI C18 C17 SING N N 17 
2EI C18 C19 DOUB Y N 18 
2EI C20 C19 SING Y N 19 
2EI C12 C11 DOUB Y N 20 
2EI C16 C11 SING Y N 21 
2EI C11 C10 SING N N 22 
2EI C10 N2  DOUB Y N 23 
2EI C10 C9  SING Y N 24 
2EI N2  N1  SING Y N 25 
2EI C2  C3  SING N N 26 
2EI C2  C1  SING N N 27 
2EI C9  C27 SING N N 28 
2EI C9  C8  DOUB Y N 29 
2EI N1  C3  SING N N 30 
2EI N1  C8  SING Y N 31 
2EI C   C1  SING N N 32 
2EI C31 C27 DOUB Y N 33 
2EI C31 C30 SING Y N 34 
2EI C27 C28 SING Y N 35 
2EI C3  C4  SING N N 36 
2EI C1  N   SING N N 37 
2EI C30 N4  DOUB Y N 38 
2EI C28 C29 DOUB Y N 39 
2EI N4  C29 SING Y N 40 
2EI N   C4  SING N N 41 
2EI N   C5  SING N N 42 
2EI O   C5  DOUB N N 43 
2EI C5  C6  SING N N 44 
2EI C6  C7  SING N N 45 
2EI C1  H1  SING N N 46 
2EI C2  H2  SING N N 47 
2EI C2  H3  SING N N 48 
2EI C3  H4  SING N N 49 
2EI C7  H5  SING N N 50 
2EI C7  H6  SING N N 51 
2EI C7  H7  SING N N 52 
2EI C8  H8  SING N N 53 
2EI C12 H9  SING N N 54 
2EI C13 H10 SING N N 55 
2EI C14 H11 SING N N 56 
2EI C16 H12 SING N N 57 
2EI C19 H13 SING N N 58 
2EI C20 H14 SING N N 59 
2EI C24 H15 SING N N 60 
2EI C24 H16 SING N N 61 
2EI C30 H17 SING N N 62 
2EI C31 H18 SING N N 63 
2EI C26 H19 SING N N 64 
2EI C26 H20 SING N N 65 
2EI C26 H21 SING N N 66 
2EI C23 H22 SING N N 67 
2EI C17 H23 SING N N 68 
2EI C17 H24 SING N N 69 
2EI C29 H25 SING N N 70 
2EI C28 H26 SING N N 71 
2EI C4  H27 SING N N 72 
2EI C4  H28 SING N N 73 
2EI C   H29 SING N N 74 
2EI C   H30 SING N N 75 
2EI C   H31 SING N N 76 
2EI C6  H32 SING N N 77 
2EI C6  H33 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 
2EI InChI            InChI                1.06  "InChI=1S/C32H33N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h5-13,15-16,19,21,26H,4,14,17-18,20H2,1-3H3/t21-,26+/m1/s1" 
2EI InChIKey         InChI                1.06  XNXURTFOXXUXIA-RLWLMLJZSA-N                                                                                                                                                                                        
2EI SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4"                                                                                                                                     
2EI SMILES           CACTVS               3.385 "CCC(=O)N1C[CH](C[CH]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4"                                                                                                                                       
2EI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6"                                                                                                                                     
2EI SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(CC1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           2EI 
_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        "2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-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 
2EI "Create component" 2023-07-11 PDBE 
2EI "Initial release"  2024-06-05 RCSB 
# 
