data_R2X
# 
_chem_comp.id                                    R2X 
_chem_comp.name                                  "(2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        506.981 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R2X 
_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        7GL0 
_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.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 
R2X N1  N1  N  0 1 N N N N N N -27.650 5.450  26.566 7.344  0.562  0.404  N1  R2X 1  
R2X N3  N2  N  0 1 Y N N N N N -16.584 4.367  25.662 -5.528 2.736  -1.784 N3  R2X 2  
R2X C4  C1  C  0 1 Y N N N N N -22.305 4.407  29.583 -1.009 -1.347 -0.492 C4  R2X 3  
R2X C5  C2  C  0 1 Y N N N N N -22.636 3.088  29.877 -1.480 -2.456 0.184  C5  R2X 4  
R2X C6  C3  C  0 1 N N R N N N -21.960 4.790  28.149 -0.984 -0.003 0.191  C6  R2X 5  
R2X C7  C4  C  0 1 N N N N N N -22.658 7.100  27.647 1.382  0.472  0.530  C7  R2X 6  
R2X C8  C5  C  0 1 N N S N N N -23.611 7.968  26.837 2.651  1.198  0.164  C8  R2X 7  
R2X C10 C6  C  0 1 N N N N N N -25.747 7.782  27.867 4.661  0.740  -1.133 C10 R2X 8  
R2X C13 C7  C  0 1 N N N N N N -28.239 4.159  26.934 8.562  -0.134 0.845  C13 R2X 9  
R2X C15 C8  C  0 1 N N N N N N -29.864 5.973  27.035 9.206  1.845  -0.389 C15 R2X 10 
R2X C17 C9  C  0 1 N N N N N N -20.449 5.052  27.930 -2.173 0.809  -0.254 C17 R2X 11 
R2X C20 C10 C  0 1 Y N N N N N -16.141 5.589  25.405 -6.644 2.753  -1.094 C20 R2X 12 
R2X C21 C11 C  0 1 Y N N N N N -16.940 6.756  25.465 -6.782 1.944  0.046  C21 R2X 13 
R2X C22 C12 C  0 1 Y N N N N N -16.432 8.056  25.218 -7.958 1.933  0.812  C22 R2X 14 
R2X C24 C13 C  0 1 Y N N N N N -18.596 9.002  25.611 -6.969 0.317  2.283  C24 R2X 15 
R2X C26 C14 C  0 1 Y N N N N N -18.313 6.601  25.808 -5.695 1.117  0.429  C26 R2X 16 
R2X O3  O1  O  0 1 N N N N N N -19.663 5.166  28.874 -2.006 1.872  -0.813 O3  R2X 17 
R2X N2  N3  N  0 1 N N N N N N -20.085 5.126  26.627 -3.422 0.353  -0.030 N2  R2X 18 
R2X C18 C15 C  0 1 Y N N N N N -18.786 5.284  26.108 -4.523 1.146  -0.358 C18 R2X 19 
R2X C25 C16 C  0 1 Y N N N N N -19.124 7.765  25.860 -5.812 0.302  1.563  C25 R2X 20 
R2X C23 C17 C  0 1 Y N N N N N -17.250 9.147  25.296 -8.037 1.129  1.909  C23 R2X 21 
R2X C19 C18 C  0 1 Y N N N N N -17.872 4.233  26.005 -4.493 1.977  -1.459 C19 R2X 22 
R2X C3  C19 C  0 1 Y N N N N N -22.272 5.339  30.613 -0.556 -1.469 -1.792 C3  R2X 23 
R2X C2  C20 C  0 1 Y N N N N N -22.551 4.963  31.919 -0.575 -2.702 -2.418 C2  R2X 24 
R2X C1  C21 C  0 1 Y N N N N N -22.869 3.646  32.214 -1.045 -3.813 -1.742 C1  R2X 25 
R2X C   C22 C  0 1 Y N N N N N -22.897 2.725  31.184 -1.497 -3.691 -0.441 C   R2X 26 
R2X CL  CL1 CL 0 0 N N N N N N -23.211 1.054  31.546 -2.088 -5.085 0.408  CL  R2X 27 
R2X N   N4  N  0 1 N N N N N N -22.867 5.778  27.584 0.250  0.702  -0.165 N   R2X 28 
R2X O   O2  O  0 1 N N N N N N -21.780 7.624  28.333 1.379  -0.319 1.449  O   R2X 29 
R2X O1  O3  O  0 1 N N N N N N -24.462 7.164  25.993 3.727  0.803  1.043  O1  R2X 30 
R2X C11 C23 C  0 1 N N R N N N -25.820 7.111  26.498 4.940  1.138  0.333  C11 R2X 31 
R2X C9  C24 C  0 1 N N N N N N -24.565 8.750  27.715 3.121  0.781  -1.247 C9  R2X 32 
R2X C12 C25 C  0 1 N N N N N N -26.320 5.661  26.570 6.101  0.349  0.879  C12 R2X 33 
R2X O2  O4  O  0 1 N N N N N N -25.528 4.736  26.644 5.918  -0.479 1.747  O2  R2X 34 
R2X C16 C26 C  0 1 N N N N N N -28.687 6.423  26.215 7.709  1.538  -0.640 C16 R2X 35 
R2X C14 C27 C  0 1 N N N N N N -29.728 4.460  27.041 9.742  0.457  0.045  C14 R2X 36 
R2X H1  H1  H  0 1 N N N N N N -22.689 2.352  29.088 -1.833 -2.360 1.200  H1  R2X 37 
R2X H2  H2  H  0 1 N N N N N N -22.153 3.872  27.574 -1.023 -0.144 1.271  H2  R2X 38 
R2X H3  H3  H  0 1 N N N N N N -23.025 8.670  26.225 2.497  2.276  0.209  H3  R2X 39 
R2X H4  H4  H  0 1 N N N N N N -26.677 8.326  28.091 5.114  1.459  -1.816 H4  R2X 40 
R2X H5  H5  H  0 1 N N N N N N -25.554 7.044  28.659 5.035  -0.264 -1.335 H5  R2X 41 
R2X H6  H6  H  0 1 N N N N N N -28.046 3.404  26.158 8.717  0.031  1.911  H6  R2X 42 
R2X H7  H7  H  0 1 N N N N N N -27.840 3.806  27.896 8.473  -1.201 0.641  H7  R2X 43 
R2X H8  H8  H  0 1 N N N N N N -29.810 6.377  28.057 9.693  2.183  -1.304 H8  R2X 44 
R2X H9  H9  H  0 1 N N N N N N -30.811 6.282  26.568 9.327  2.578  0.408  H9  R2X 45 
R2X H10 H10 H  0 1 N N N N N N -15.102 5.702  25.132 -7.459 3.391  -1.403 H10 R2X 46 
R2X H11 H11 H  0 1 N N N N N N -15.390 8.185  24.966 -8.794 2.558  0.535  H11 R2X 47 
R2X H12 H12 H  0 1 N N N N N N -19.231 9.874  25.660 -7.059 -0.312 3.157  H12 R2X 48 
R2X H13 H13 H  0 1 N N N N N N -20.824 5.061  25.957 -3.555 -0.525 0.359  H13 R2X 49 
R2X H14 H14 H  0 1 N N N N N N -20.173 7.672  26.100 -4.991 -0.332 1.864  H14 R2X 50 
R2X H15 H15 H  0 1 N N N N N N -16.847 10.132 25.111 -8.942 1.121  2.498  H15 R2X 51 
R2X H16 H16 H  0 1 N N N N N N -18.231 3.237  26.218 -3.602 2.010  -2.069 H16 R2X 52 
R2X H17 H17 H  0 1 N N N N N N -22.026 6.368  30.394 -0.189 -0.602 -2.320 H17 R2X 53 
R2X H18 H18 H  0 1 N N N N N N -22.520 5.699  32.709 -0.221 -2.797 -3.434 H18 R2X 54 
R2X H19 H19 H  0 1 N N N N N N -23.090 3.346  33.228 -1.059 -4.776 -2.231 H19 R2X 55 
R2X H20 H20 H  0 1 N N N N N N -23.692 5.452  27.123 0.252  1.335  -0.900 H20 R2X 56 
R2X H21 H21 H  0 1 N N N N N N -26.491 7.690  25.847 5.140  2.207  0.407  H21 R2X 57 
R2X H22 H22 H  0 1 N N N N N N -24.111 8.979  28.690 2.731  -0.204 -1.504 H22 R2X 58 
R2X H23 H23 H  0 1 N N N N N N -24.877 9.685  27.228 2.812  1.520  -1.987 H23 R2X 59 
R2X H24 H24 H  0 1 N N N N N N -28.381 7.443  26.489 7.571  1.103  -1.630 H24 R2X 60 
R2X H25 H25 H  0 1 N N N N N N -28.917 6.386  25.140 7.113  2.444  -0.537 H25 R2X 61 
R2X H26 H26 H  0 1 N N N N N N -30.266 4.027  26.185 10.621 0.567  0.680  H26 R2X 62 
R2X H27 H27 H  0 1 N N N N N N -30.133 4.046  27.976 9.968  -0.161 -0.823 H27 R2X 63 
# 
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 
R2X C22 C23 DOUB Y N 1  
R2X C22 C21 SING Y N 2  
R2X C23 C24 SING Y N 3  
R2X C20 C21 DOUB Y N 4  
R2X C20 N3  SING Y N 5  
R2X C21 C26 SING Y N 6  
R2X C24 C25 DOUB Y N 7  
R2X N3  C19 DOUB Y N 8  
R2X C26 C25 SING Y N 9  
R2X C26 C18 DOUB Y N 10 
R2X O1  C11 SING N N 11 
R2X O1  C8  SING N N 12 
R2X C19 C18 SING Y N 13 
R2X C18 N2  SING N N 14 
R2X C16 N1  SING N N 15 
R2X C16 C15 SING N N 16 
R2X C11 C12 SING N N 17 
R2X C11 C10 SING N N 18 
R2X N1  C12 SING N N 19 
R2X N1  C13 SING N N 20 
R2X C12 O2  DOUB N N 21 
R2X N2  C17 SING N N 22 
R2X C8  C7  SING N N 23 
R2X C8  C9  SING N N 24 
R2X C13 C14 SING N N 25 
R2X C15 C14 SING N N 26 
R2X N   C7  SING N N 27 
R2X N   C6  SING N N 28 
R2X C7  O   DOUB N N 29 
R2X C9  C10 SING N N 30 
R2X C17 C6  SING N N 31 
R2X C17 O3  DOUB N N 32 
R2X C6  C4  SING N N 33 
R2X C4  C5  DOUB Y N 34 
R2X C4  C3  SING Y N 35 
R2X C5  C   SING Y N 36 
R2X C3  C2  DOUB Y N 37 
R2X C   CL  SING N N 38 
R2X C   C1  DOUB Y N 39 
R2X C2  C1  SING Y N 40 
R2X C5  H1  SING N N 41 
R2X C6  H2  SING N N 42 
R2X C8  H3  SING N N 43 
R2X C10 H4  SING N N 44 
R2X C10 H5  SING N N 45 
R2X C13 H6  SING N N 46 
R2X C13 H7  SING N N 47 
R2X C15 H8  SING N N 48 
R2X C15 H9  SING N N 49 
R2X C20 H10 SING N N 50 
R2X C22 H11 SING N N 51 
R2X C24 H12 SING N N 52 
R2X N2  H13 SING N N 53 
R2X C25 H14 SING N N 54 
R2X C23 H15 SING N N 55 
R2X C19 H16 SING N N 56 
R2X C3  H17 SING N N 57 
R2X C2  H18 SING N N 58 
R2X C1  H19 SING N N 59 
R2X N   H20 SING N N 60 
R2X C11 H21 SING N N 61 
R2X C9  H22 SING N N 62 
R2X C9  H23 SING N N 63 
R2X C16 H24 SING N N 64 
R2X C16 H25 SING N N 65 
R2X C14 H26 SING N N 66 
R2X C14 H27 SING N N 67 
# 
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 
R2X SMILES           ACDLabs              12.01 "O=C(NC(c1cccc(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CCC(O1)C(=O)N1CCCC1"                                                                                                                                                   
R2X InChI            InChI                1.06  "InChI=1S/C27H27ClN4O4/c28-19-8-5-7-17(14-19)24(26(34)30-21-16-29-15-18-6-1-2-9-20(18)21)31-25(33)22-10-11-23(36-22)27(35)32-12-3-4-13-32/h1-2,5-9,14-16,22-24H,3-4,10-13H2,(H,30,34)(H,31,33)/t22-,23+,24+/m0/s1" 
R2X InChIKey         InChI                1.06  RZBYEPRBZPLACH-RBZQAINGSA-N                                                                                                                                                                                        
R2X SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(c1)[C@@H](NC(=O)[C@@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)Nc4cncc5ccccc45"                                                                                                                                    
R2X SMILES           CACTVS               3.385 "Clc1cccc(c1)[CH](NC(=O)[CH]2CC[CH](O2)C(=O)N3CCCC3)C(=O)Nc4cncc5ccccc45"                                                                                                                                          
R2X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5"                                                                                                                                  
R2X SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)C4CCC(O4)C(=O)N5CCCC5"                                                                                                                                                 
# 
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 
R2X "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name)" 
R2X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},5~{R})-~{N}-[(1~{R})-1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxidanylidene-ethyl]-5-pyrrolidin-1-ylcarbonyl-oxolane-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R2X "Create component" 2023-08-21 RCSB 
R2X "Initial release"  2023-11-08 RCSB 
# 
