data_7V2
# 
_chem_comp.id                                    7V2 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H42 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        518.646 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7V2 
_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        7RVM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
7V2 C1  C1  C 0 1 Y N N N N N -5.535  -22.719 -21.136 9.807  -0.779 1.984  C1  7V2 1  
7V2 C11 C2  C 0 1 N N S N N N -9.577  -17.276 -18.909 1.855  -0.122 -1.207 C11 7V2 2  
7V2 C12 C3  C 0 1 N N N N N N -9.793  -15.960 -18.241 0.648  -0.306 -0.324 C12 7V2 3  
7V2 C13 C4  C 0 1 N N N N N N -6.078  -11.797 -19.264 -2.934 2.869  0.099  C13 7V2 4  
7V2 C14 C5  C 0 1 N N S N N N -9.374  -13.592 -18.165 -1.681 0.150  0.230  C14 7V2 5  
7V2 C15 C6  C 0 1 N N N N N N -10.774 -13.014 -18.196 -2.952 0.399  -0.540 C15 7V2 6  
7V2 C17 C7  C 0 1 N N S N N N -12.659 -12.060 -16.963 -5.381 0.550  -0.667 C17 7V2 7  
7V2 C19 C8  C 0 1 N N N N N N -13.482 -12.846 -15.939 -6.540 -0.184 0.011  C19 7V2 8  
7V2 C2  C9  C 0 1 Y N N N N N -5.499  -21.329 -21.219 9.498  -1.515 0.855  C2  7V2 9  
7V2 C20 C10 C 0 1 N N S N N N -13.657 -14.275 -16.427 -6.305 -1.694 -0.072 C20 7V2 10 
7V2 C21 C11 C 0 1 N N N N N N -14.518 -14.382 -17.685 -7.479 -2.460 0.580  C21 7V2 11 
7V2 C22 C12 C 0 1 N N N N N N -15.275 -15.701 -17.514 -6.959 -2.668 2.020  C22 7V2 12 
7V2 C24 C13 C 0 1 N N N N N N -14.411 -15.117 -15.441 -5.100 -2.088 0.753  C24 7V2 13 
7V2 C3  C14 C 0 1 Y N N N N N -5.790  -20.563 -20.093 8.459  -1.118 0.034  C3  7V2 14 
7V2 C30 C15 C 0 1 N N N N N N -10.901 -18.010 -19.150 1.753  -1.061 -2.411 C30 7V2 15 
7V2 C31 C16 C 0 1 N N N N N N -10.736 -19.064 -20.247 1.587  -2.501 -1.923 C31 7V2 16 
7V2 C32 C17 C 0 1 N N N N N N -12.025 -17.046 -19.530 0.545  -0.668 -3.263 C32 7V2 17 
7V2 C34 C18 C 0 1 N N N N N N -8.384  -12.611 -18.821 -1.536 1.204  1.330  C34 7V2 18 
7V2 C35 C19 C 0 1 N N N N N N -6.908  -12.761 -18.408 -1.555 2.600  0.705  C35 7V2 19 
7V2 C36 C20 C 0 1 N N N N N N -6.710  -12.417 -16.935 -0.491 2.682  -0.393 C36 7V2 20 
7V2 C37 C21 C 0 1 N N N N N N -6.367  -14.170 -18.646 -1.258 3.645  1.782  C37 7V2 21 
7V2 C4  C22 C 0 1 Y N N N N N -6.121  -21.170 -18.876 7.728  0.014  0.342  C4  7V2 22 
7V2 C5  C23 C 0 1 Y N N N N N -6.152  -22.561 -18.803 8.036  0.750  1.471  C5  7V2 23 
7V2 C6  C24 C 0 1 Y N N N N N -5.862  -23.331 -19.929 9.076  0.353  2.292  C6  7V2 24 
7V2 C7  C25 C 0 1 N N N N N N -6.451  -20.367 -17.631 6.596  0.448  -0.553 C7  7V2 25 
7V2 C8  C26 C 0 1 N N N N N N -12.635 -10.582 -16.584 -5.675 2.051  -0.694 C8  7V2 26 
7V2 C9  C27 C 0 1 N N N N N N -7.395  -18.235 -18.622 4.247  0.111  -0.807 C9  7V2 27 
7V2 N10 N1  N 0 1 N N N N N N -8.624  -18.050 -18.125 3.068  -0.433 -0.447 N10 7V2 28 
7V2 N13 N2  N 0 1 N N N N N N -9.350  -14.868 -18.866 -0.535 0.233  -0.680 N13 7V2 29 
7V2 N16 N3  N 0 1 N N N N N N -11.297 -12.575 -17.045 -4.145 0.308  0.082  N16 7V2 30 
7V2 N23 N4  N 0 1 N N N N N N -15.230 -15.948 -16.080 -5.495 -2.636 1.916  N23 7V2 31 
7V2 O26 O1  O 0 1 N N N N N N -14.254 -15.019 -14.239 -3.946 -1.934 0.415  O26 7V2 32 
7V2 O29 O2  O 0 1 N N N N N N -7.070  -17.827 -19.735 4.304  0.860  -1.763 O29 7V2 33 
7V2 O33 O3  O 0 1 N N N N N N -10.335 -15.920 -17.162 0.741  -0.938 0.706  O33 7V2 34 
7V2 O38 O4  O 0 1 N N N N N N -11.383 -12.956 -19.260 -2.902 0.681  -1.718 O38 7V2 35 
7V2 O8  O5  O 0 1 N N N N N N -6.400  -18.947 -17.824 5.362  -0.174 -0.109 O8  7V2 36 
7V2 O9  O6  O 0 1 N N N N N N -13.908 -10.018 -16.938 -5.941 2.509  0.633  O9  7V2 37 
7V2 H1  H1  H 0 1 N N N N N N -5.310  -23.320 -22.005 10.615 -1.092 2.628  H1  7V2 38 
7V2 H2  H2  H 0 1 N N N N N N -9.130  -17.081 -19.895 1.898  0.910  -1.554 H2  7V2 39 
7V2 H3  H3  H 0 1 N N N N N N -5.016  -11.883 -18.989 -3.706 2.543  0.795  H3  7V2 40 
7V2 H4  H4  H 0 1 N N N N N N -6.203  -12.050 -20.327 -3.045 3.937  -0.092 H4  7V2 41 
7V2 H5  H5  H 0 1 N N N N N N -6.419  -10.766 -19.090 -3.033 2.320  -0.837 H5  7V2 42 
7V2 H6  H6  H 0 1 N N N N N N -9.075  -13.741 -17.117 -1.717 -0.842 0.679  H6  7V2 43 
7V2 H7  H7  H 0 1 N N N N N N -13.144 -12.158 -17.945 -5.266 0.184  -1.687 H7  7V2 44 
7V2 H8  H8  H 0 1 N N N N N N -12.959 -12.849 -14.971 -6.598 0.117  1.057  H8  7V2 45 
7V2 H9  H9  H 0 1 N N N N N N -14.469 -12.375 -15.821 -7.473 0.067  -0.492 H9  7V2 46 
7V2 H10 H10 H 0 1 N N N N N N -5.247  -20.848 -22.152 10.068 -2.400 0.614  H10 7V2 47 
7V2 H11 H11 H 0 1 N N N N N N -12.670 -14.721 -16.620 -6.175 -2.002 -1.109 H11 7V2 48 
7V2 H12 H12 H 0 1 N N N N N N -13.889 -14.408 -18.587 -8.388 -1.859 0.577  H12 7V2 49 
7V2 H13 H13 H 0 1 N N N N N N -15.218 -13.536 -17.751 -7.644 -3.417 0.084  H13 7V2 50 
7V2 H14 H14 H 0 1 N N N N N N -16.314 -15.604 -17.862 -7.308 -1.863 2.667  H14 7V2 51 
7V2 H15 H15 H 0 1 N N N N N N -14.778 -16.512 -18.066 -7.288 -3.633 2.405  H15 7V2 52 
7V2 H16 H16 H 0 1 N N N N N N -5.760  -19.485 -20.160 8.218  -1.692 -0.848 H16 7V2 53 
7V2 H17 H17 H 0 1 N N N N N N -11.185 -18.522 -18.219 2.661  -0.983 -3.010 H17 7V2 54 
7V2 H18 H18 H 0 1 N N N N N N -9.927  -19.757 -19.972 0.679  -2.579 -1.324 H18 7V2 55 
7V2 H19 H19 H 0 1 N N N N N N -11.676 -19.625 -20.361 1.514  -3.170 -2.780 H19 7V2 56 
7V2 H20 H20 H 0 1 N N N N N N -10.487 -18.568 -21.197 2.448  -2.781 -1.316 H20 7V2 57 
7V2 H21 H21 H 0 1 N N N N N N -12.142 -16.289 -18.740 -0.362 -0.738 -2.662 H21 7V2 58 
7V2 H22 H22 H 0 1 N N N N N N -11.777 -16.550 -20.480 0.667  0.355  -3.618 H22 7V2 59 
7V2 H23 H23 H 0 1 N N N N N N -12.965 -17.606 -19.644 0.467  -1.342 -4.117 H23 7V2 60 
7V2 H24 H24 H 0 1 N N N N N N -8.703  -11.590 -18.564 -2.363 1.110  2.034  H24 7V2 61 
7V2 H25 H25 H 0 1 N N N N N N -8.444  -12.751 -19.910 -0.593 1.054  1.855  H25 7V2 62 
7V2 H26 H26 H 0 1 N N N N N N -7.303  -13.105 -16.314 -0.270 3.727  -0.607 H26 7V2 63 
7V2 H27 H27 H 0 1 N N N N N N -5.645  -12.514 -16.676 0.416  2.180  -0.057 H27 7V2 64 
7V2 H28 H28 H 0 1 N N N N N N -7.039  -11.383 -16.753 -0.862 2.197  -1.295 H28 7V2 65 
7V2 H29 H29 H 0 1 N N N N N N -6.942  -14.890 -18.045 -2.016 3.587  2.563  H29 7V2 66 
7V2 H30 H30 H 0 1 N N N N N N -6.462  -14.424 -19.712 -0.275 3.454  2.213  H30 7V2 67 
7V2 H31 H31 H 0 1 N N N N N N -5.308  -14.210 -18.352 -1.271 4.640  1.336  H31 7V2 68 
7V2 H32 H32 H 0 1 N N N N N N -6.402  -23.045 -17.870 7.466  1.634  1.712  H32 7V2 69 
7V2 H33 H33 H 0 1 N N N N N N -5.891  -24.409 -19.864 9.315  0.926  3.176  H33 7V2 70 
7V2 H34 H34 H 0 1 N N N N N N -7.467  -20.636 -17.305 6.493  1.532  -0.510 H34 7V2 71 
7V2 H35 H35 H 0 1 N N N N N N -5.730  -20.636 -16.845 6.807  0.144  -1.579 H35 7V2 72 
7V2 H36 H36 H 0 1 N N N N N N -12.466 -10.476 -15.502 -4.813 2.583  -1.096 H36 7V2 73 
7V2 H37 H37 H 0 1 N Y N N N N -11.832 -10.068 -17.133 -6.544 2.240  -1.324 H37 7V2 74 
7V2 H38 H38 H 0 1 N N N N N N -8.881  -18.433 -17.238 3.023  -1.031 0.316  H38 7V2 75 
7V2 H39 H39 H 0 1 N N N N N N -9.006  -14.925 -19.803 -0.628 0.676  -1.538 H39 7V2 76 
7V2 H40 H40 H 0 1 N N N N N N -10.737 -12.601 -16.217 -4.185 0.083  1.024  H40 7V2 77 
7V2 H41 H41 H 0 1 N N N N N N -15.758 -16.665 -15.625 -4.890 -2.967 2.598  H41 7V2 78 
7V2 H42 H42 H 0 1 N N N N N N -13.920 -9.095  -16.712 -6.136 3.454  0.691  H42 7V2 79 
# 
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 
7V2 C2  C1  DOUB Y N 1  
7V2 C2  C3  SING Y N 2  
7V2 C1  C6  SING Y N 3  
7V2 C31 C30 SING N N 4  
7V2 C3  C4  DOUB Y N 5  
7V2 C6  C5  DOUB Y N 6  
7V2 O29 C9  DOUB N N 7  
7V2 C32 C30 SING N N 8  
7V2 C13 C35 SING N N 9  
7V2 O38 C15 DOUB N N 10 
7V2 C30 C11 SING N N 11 
7V2 C11 C12 SING N N 12 
7V2 C11 N10 SING N N 13 
7V2 C4  C5  SING Y N 14 
7V2 C4  C7  SING N N 15 
7V2 N13 C12 SING N N 16 
7V2 N13 C14 SING N N 17 
7V2 C34 C35 SING N N 18 
7V2 C34 C14 SING N N 19 
7V2 C37 C35 SING N N 20 
7V2 C9  N10 SING N N 21 
7V2 C9  O8  SING N N 22 
7V2 C35 C36 SING N N 23 
7V2 C12 O33 DOUB N N 24 
7V2 C15 C14 SING N N 25 
7V2 C15 N16 SING N N 26 
7V2 O8  C7  SING N N 27 
7V2 C21 C22 SING N N 28 
7V2 C21 C20 SING N N 29 
7V2 C22 N23 SING N N 30 
7V2 N16 C17 SING N N 31 
7V2 C17 C8  SING N N 32 
7V2 C17 C19 SING N N 33 
7V2 O9  C8  SING N N 34 
7V2 C20 C19 SING N N 35 
7V2 C20 C24 SING N N 36 
7V2 N23 C24 SING N N 37 
7V2 C24 O26 DOUB N N 38 
7V2 C1  H1  SING N N 39 
7V2 C11 H2  SING N N 40 
7V2 C13 H3  SING N N 41 
7V2 C13 H4  SING N N 42 
7V2 C13 H5  SING N N 43 
7V2 C14 H6  SING N N 44 
7V2 C17 H7  SING N N 45 
7V2 C19 H8  SING N N 46 
7V2 C19 H9  SING N N 47 
7V2 C2  H10 SING N N 48 
7V2 C20 H11 SING N N 49 
7V2 C21 H12 SING N N 50 
7V2 C21 H13 SING N N 51 
7V2 C22 H14 SING N N 52 
7V2 C22 H15 SING N N 53 
7V2 C3  H16 SING N N 54 
7V2 C30 H17 SING N N 55 
7V2 C31 H18 SING N N 56 
7V2 C31 H19 SING N N 57 
7V2 C31 H20 SING N N 58 
7V2 C32 H21 SING N N 59 
7V2 C32 H22 SING N N 60 
7V2 C32 H23 SING N N 61 
7V2 C34 H24 SING N N 62 
7V2 C34 H25 SING N N 63 
7V2 C36 H26 SING N N 64 
7V2 C36 H27 SING N N 65 
7V2 C36 H28 SING N N 66 
7V2 C37 H29 SING N N 67 
7V2 C37 H30 SING N N 68 
7V2 C37 H31 SING N N 69 
7V2 C5  H32 SING N N 70 
7V2 C6  H33 SING N N 71 
7V2 C7  H34 SING N N 72 
7V2 C7  H35 SING N N 73 
7V2 C8  H36 SING N N 74 
7V2 C8  H37 SING N N 75 
7V2 N10 H38 SING N N 76 
7V2 N13 H39 SING N N 77 
7V2 N16 H40 SING N N 78 
7V2 N23 H41 SING N N 79 
7V2 O9  H42 SING N N 80 
# 
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 
7V2 SMILES           ACDLabs              12.01 "CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO"                                                                                                                                                               
7V2 InChI            InChI                1.03  "InChI=1S/C27H42N4O6/c1-17(2)22(31-26(36)37-16-18-9-7-6-8-10-18)25(35)30-21(14-27(3,4)5)24(34)29-20(15-32)13-19-11-12-28-23(19)33/h6-10,17,19-22,32H,11-16H2,1-5H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1" 
7V2 InChIKey         InChI                1.03  NMNHQNPORDVBGU-CMOCDZPBSA-N                                                                                                                                                                                                     
7V2 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O"                                                                                                                                             
7V2 SMILES           CACTVS               3.385 "CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O"                                                                                                                                                   
7V2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2"                                                                                                                                           
7V2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2"                                                                                                                                                               
# 
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 
7V2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide"                                                                                                        
7V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-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 
7V2 "Create component" 2021-08-22 RCSB 
7V2 "Initial release"  2022-07-20 RCSB 
7V2 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            7V2 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
