data_3VK
# 
_chem_comp.id                                    3VK 
_chem_comp.name                                  "N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H34 Cl2 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-14 
_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                        537.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3VK 
_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        4WX6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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 
3VK C1  C1  C  0 1 Y N N N N N 37.156 42.786 12.471 -4.766 3.530  0.091  C1  3VK 1  
3VK C2  C2  C  0 1 Y N N N N N 37.716 43.429 13.565 -4.526 2.959  -1.146 C2  3VK 2  
3VK C3  C3  C  0 1 Y N N N N N 38.900 42.954 14.161 -4.562 1.583  -1.291 C3  3VK 3  
3VK C14 C4  C  0 1 N N S N N N 39.482 39.277 17.263 -1.274 -1.954 0.012  C14 3VK 4  
3VK C15 C5  C  0 1 N N N N N N 38.254 39.875 17.897 -0.078 -1.378 -0.702 C15 3VK 5  
3VK C18 C6  C  0 1 N N N N N N 40.586 38.997 18.352 -1.299 -3.472 -0.178 C18 3VK 6  
3VK C19 C7  C  0 1 N N N N N N 40.255 37.908 19.442 -2.465 -4.065 0.615  C19 3VK 7  
3VK C20 C8  C  0 1 N N N N N N 41.930 38.498 17.716 -1.474 -3.797 -1.663 C20 3VK 8  
3VK C21 C9  C  0 1 N N N N N N 40.788 40.379 19.070 0.016  -4.071 0.323  C21 3VK 9  
3VK C22 C10 C  0 1 N N N N N N 36.339 39.502 19.266 2.258  -0.686 -0.735 C22 3VK 10 
3VK C23 C11 C  0 1 N N N N N N 35.955 38.459 20.264 3.472  -0.792 0.151  C23 3VK 11 
3VK C25 C12 C  0 1 N N N N N N 35.016 37.985 22.503 5.823  -0.354 0.620  C25 3VK 12 
3VK C27 C13 C  0 1 N N N N N N 33.487 38.127 22.554 7.009  0.337  -0.055 C27 3VK 13 
3VK C28 C14 C  0 1 N N N N N N 32.905 39.542 22.770 8.242  0.230  0.845  C28 3VK 14 
3VK C30 C15 C  0 1 N N N N N N 33.968 39.794 25.207 10.969 0.803  1.264  C30 3VK 15 
3VK C4  C16 C  0 1 Y N N N N N 39.534 41.796 13.664 -4.838 0.780  -0.201 C4  3VK 16 
3VK C5  C17 C  0 1 Y N N N N N 38.955 41.149 12.580 -5.078 1.350  1.035  C5  3VK 17 
3VK C6  C18 C  0 1 Y N N N N N 37.796 41.655 12.005 -5.036 2.725  1.183  C6  3VK 18 
3VK CL7 CL1 CL 0 0 N N N N N N 37.102 40.847 10.671 -5.337 3.441  2.735  CL7 3VK 19 
3VK CL8 CL2 CL 0 0 N N N N N N 36.889 44.855 14.132 -4.180 3.967  -2.516 CL8 3VK 20 
3VK C9  C19 C  0 1 N N S N N N 40.801 41.188 14.291 -4.878 -0.718 -0.360 C9  3VK 21 
3VK C10 C20 C  0 1 N N N N N N 40.261 40.038 15.108 -3.617 -1.317 0.209  C10 3VK 22 
3VK N11 N1  N  0 1 N N N N N N 41.765 40.670 13.310 -6.042 -1.256 0.357  N11 3VK 23 
3VK O12 O1  O  0 1 N N N N N N 40.045 38.939 14.599 -3.609 -1.750 1.342  O12 3VK 24 
3VK N13 N2  N  0 1 N N N N N N 39.995 40.322 16.405 -2.499 -1.372 -0.541 N13 3VK 25 
3VK N16 N3  N  0 1 N N N N N N 37.506 39.003 18.575 1.122  -1.347 -0.089 N16 3VK 26 
3VK O17 O2  O  0 1 N N N N N N 38.020 41.094 17.816 -0.195 -0.943 -1.828 O17 3VK 27 
3VK N24 N4  N  0 1 N N N N N N 35.474 38.907 21.466 4.643  -0.251 -0.242 N24 3VK 28 
3VK O26 O3  O  0 1 N N N N N N 36.089 37.291 19.887 3.396  -1.364 1.218  O26 3VK 29 
3VK S29 S1  S  0 1 N N N N N N 32.357 39.887 24.386 9.648  1.049  0.045  S29 3VK 30 
3VK O31 O4  O  0 1 N N N N N N 31.543 38.702 24.721 9.981  0.329  -1.135 O31 3VK 31 
3VK O32 O5  O  0 1 N N N N N N 31.845 41.253 24.576 9.370  2.440  -0.046 O32 3VK 32 
3VK C33 C21 C  0 1 N N N N N N 43.173 40.699 13.736 -6.489 -2.522 -0.240 C33 3VK 33 
3VK C34 C22 C  0 1 N N N N N N 44.061 40.631 12.457 -7.752 -3.005 0.475  C34 3VK 34 
3VK H1  H1  H  0 1 N N N N N N 36.256 43.155 12.003 -4.737 4.604  0.204  H1  3VK 35 
3VK H2  H2  H  0 1 N N N N N N 39.325 43.479 15.003 -4.375 1.137  -2.257 H2  3VK 36 
3VK H3  H3  H  0 1 N N N N N N 39.244 38.357 16.709 -1.209 -1.722 1.075  H3  3VK 37 
3VK H4  H4  H  0 1 N N N N N N 41.104 37.812 20.135 -3.402 -3.639 0.257  H4  3VK 38 
3VK H5  H5  H  0 1 N N N N N N 39.357 38.210 20.001 -2.484 -5.147 0.479  H5  3VK 39 
3VK H6  H6  H  0 1 N N N N N N 40.072 36.941 18.950 -2.341 -3.834 1.672  H6  3VK 40 
3VK H7  H7  H  0 1 N N N N N N 42.668 38.316 18.512 -0.644 -3.374 -2.228 H7  3VK 41 
3VK H8  H8  H  0 1 N N N N N N 41.750 37.564 17.163 -1.493 -4.878 -1.799 H8  3VK 42 
3VK H9  H9  H  0 1 N N N N N N 42.316 39.263 17.026 -2.412 -3.370 -2.020 H9  3VK 43 
3VK H10 H10 H  0 1 N N N N N N 41.551 40.277 19.856 0.095  -3.923 1.400  H10 3VK 44 
3VK H11 H11 H  0 1 N N N N N N 41.117 41.129 18.336 0.038  -5.138 0.100  H11 3VK 45 
3VK H12 H12 H  0 1 N N N N N N 39.838 40.700 19.522 0.852  -3.579 -0.174 H12 3VK 46 
3VK H13 H13 H  0 1 N N N N N N 36.576 40.447 19.777 2.020  0.365  -0.901 H13 3VK 47 
3VK H14 H14 H  0 1 N N N N N N 35.517 39.666 18.553 2.463  -1.167 -1.691 H14 3VK 48 
3VK H15 H15 H  0 1 N N N N N N 35.295 36.952 22.246 6.061  -1.404 0.786  H15 3VK 49 
3VK H16 H16 H  0 1 N N N N N N 35.457 38.253 23.474 5.618  0.128  1.576  H16 3VK 50 
3VK H17 H17 H  0 1 N N N N N N 33.090 37.750 21.600 7.214  -0.144 -1.011 H17 3VK 51 
3VK H18 H18 H  0 1 N N N N N N 33.125 37.494 23.377 6.771  1.388  -0.221 H18 3VK 52 
3VK H19 H19 H  0 1 N N N N N N 33.686 40.273 22.514 8.037  0.711  1.801  H19 3VK 53 
3VK H20 H20 H  0 1 N N N N N N 32.050 39.665 22.089 8.480  -0.821 1.011  H20 3VK 54 
3VK H21 H21 H  0 1 N N N N N N 33.844 39.989 26.282 11.127 -0.265 1.417  H21 3VK 55 
3VK H22 H22 H  0 1 N N N N N N 34.395 38.790 25.064 11.890 1.257  0.899  H22 3VK 56 
3VK H23 H23 H  0 1 N N N N N N 34.644 40.546 24.774 10.684 1.267  2.207  H23 3VK 57 
3VK H24 H24 H  0 1 N N N N N N 39.406 40.251 12.184 -5.295 0.722  1.887  H24 3VK 58 
3VK H25 H25 H  0 1 N N N N N N 41.279 41.927 14.951 -4.954 -0.969 -1.418 H25 3VK 59 
3VK H26 H26 H  0 1 N N N N N N 41.683 41.218 12.477 -6.793 -0.583 0.382  H26 3VK 60 
3VK H28 H28 H  0 1 N N N N N N 40.151 41.242 16.765 -2.506 -1.026 -1.447 H28 3VK 61 
3VK H29 H29 H  0 1 N N N N N N 37.746 38.033 18.604 1.234  -1.763 0.780  H29 3VK 62 
3VK H30 H30 H  0 1 N N N N N N 35.435 39.891 21.638 4.704  0.207  -1.095 H30 3VK 63 
3VK H31 H31 H  0 1 N N N N N N 43.385 39.836 14.385 -6.706 -2.369 -1.297 H31 3VK 64 
3VK H32 H32 H  0 1 N N N N N N 43.378 41.630 14.285 -5.703 -3.270 -0.135 H32 3VK 65 
3VK H33 H33 H  0 1 N N N N N N 45.122 40.651 12.745 -8.083 -3.944 0.033  H33 3VK 66 
3VK H34 H34 H  0 1 N N N N N N 43.847 39.700 11.911 -7.535 -3.158 1.532  H34 3VK 67 
3VK H35 H35 H  0 1 N N N N N N 43.840 41.494 11.811 -8.538 -2.257 0.370  H35 3VK 68 
# 
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 
3VK CL7 C6  SING N N 1  
3VK C6  C1  DOUB Y N 2  
3VK C6  C5  SING Y N 3  
3VK C34 C33 SING N N 4  
3VK C1  C2  SING Y N 5  
3VK C5  C4  DOUB Y N 6  
3VK N11 C33 SING N N 7  
3VK N11 C9  SING N N 8  
3VK C2  CL8 SING N N 9  
3VK C2  C3  DOUB Y N 10 
3VK C4  C3  SING Y N 11 
3VK C4  C9  SING N N 12 
3VK C9  C10 SING N N 13 
3VK O12 C10 DOUB N N 14 
3VK C10 N13 SING N N 15 
3VK N13 C14 SING N N 16 
3VK C14 C15 SING N N 17 
3VK C14 C18 SING N N 18 
3VK C20 C18 SING N N 19 
3VK O17 C15 DOUB N N 20 
3VK C15 N16 SING N N 21 
3VK C18 C21 SING N N 22 
3VK C18 C19 SING N N 23 
3VK N16 C22 SING N N 24 
3VK C22 C23 SING N N 25 
3VK O26 C23 DOUB N N 26 
3VK C23 N24 SING N N 27 
3VK N24 C25 SING N N 28 
3VK C25 C27 SING N N 29 
3VK C27 C28 SING N N 30 
3VK C28 S29 SING N N 31 
3VK S29 O32 DOUB N N 32 
3VK S29 O31 DOUB N N 33 
3VK S29 C30 SING N N 34 
3VK C1  H1  SING N N 35 
3VK C3  H2  SING N N 36 
3VK C14 H3  SING N N 37 
3VK C19 H4  SING N N 38 
3VK C19 H5  SING N N 39 
3VK C19 H6  SING N N 40 
3VK C20 H7  SING N N 41 
3VK C20 H8  SING N N 42 
3VK C20 H9  SING N N 43 
3VK C21 H10 SING N N 44 
3VK C21 H11 SING N N 45 
3VK C21 H12 SING N N 46 
3VK C22 H13 SING N N 47 
3VK C22 H14 SING N N 48 
3VK C25 H15 SING N N 49 
3VK C25 H16 SING N N 50 
3VK C27 H17 SING N N 51 
3VK C27 H18 SING N N 52 
3VK C28 H19 SING N N 53 
3VK C28 H20 SING N N 54 
3VK C30 H21 SING N N 55 
3VK C30 H22 SING N N 56 
3VK C30 H23 SING N N 57 
3VK C5  H24 SING N N 58 
3VK C9  H25 SING N N 59 
3VK N11 H26 SING N N 60 
3VK N13 H28 SING N N 61 
3VK N16 H29 SING N N 62 
3VK N24 H30 SING N N 63 
3VK C33 H31 SING N N 64 
3VK C33 H32 SING N N 65 
3VK C34 H33 SING N N 66 
3VK C34 H34 SING N N 67 
3VK C34 H35 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 
3VK SMILES           ACDLabs              12.01 "Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC"                                                                                                                                   
3VK InChI            InChI                1.03  "InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1" 
3VK InChIKey         InChI                1.03  ZSBXAULTZFUUMY-RBUKOAKNSA-N                                                                                                                                                                           
3VK SMILES_CANONICAL CACTVS               3.385 "CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1"                                                                                                                         
3VK SMILES           CACTVS               3.385 "CCN[CH](C(=O)N[CH](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1"                                                                                                                           
3VK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN[C@@H](c1cc(cc(c1)Cl)Cl)C(=O)N[C@H](C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C"                                                                                                                          
3VK SMILES           "OpenEye OEToolkits" 1.9.2 "CCNC(c1cc(cc(c1)Cl)Cl)C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)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 
3VK "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide"                                             
3VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(2S)-2-[3,5-bis(chloranyl)phenyl]-2-(ethylamino)ethanoyl]amino]-3,3-dimethyl-N-[2-(3-methylsulfonylpropylamino)-2-oxidanylidene-ethyl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3VK "Create component" 2014-11-14 EBI  
3VK "Initial release"  2015-01-14 RCSB 
3VK "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            3VK 
_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               C27 
_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      ? 
# 
