data_V8X
# 
_chem_comp.id                                    V8X 
_chem_comp.name                                  "N-[(2S)-3-cyclopropyl-1-({(1E,2R)-1-imino-3-[(3R)-2-oxo-2,3-dihydropyridin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-5,7-difluoro-1H-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 F2 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-11 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        455.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V8X 
_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        8U40 
_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 
V8X C14  C1  C 0 1 Y N N N N N 15.549 15.723 -43.212 3.893  -1.041 1.058  C14  V8X 1  
V8X C10  C2  C 0 1 N N N N N N 12.473 11.232 -45.337 -1.615 4.089  1.659  C10  V8X 2  
V8X C12  C3  C 0 1 N N N N N N 13.599 14.257 -42.262 1.471  -0.370 1.163  C12  V8X 3  
V8X C13  C4  C 0 1 Y N N N N N 14.311 15.575 -42.565 2.844  -0.283 0.643  C13  V8X 4  
V8X C15  C5  C 0 1 Y N N N N N 15.755 17.140 -43.318 5.032  -0.645 0.316  C15  V8X 5  
V8X C16  C6  C 0 1 Y N N N N N 16.787 17.969 -43.837 6.370  -1.065 0.310  C16  V8X 6  
V8X C17  C7  C 0 1 Y N N N N N 16.627 19.360 -43.760 7.262  -0.479 -0.542 C17  V8X 7  
V8X F18  F1  F 0 1 N N N N N N 17.592 20.167 -44.266 8.550  -0.886 -0.546 F18  V8X 8  
V8X C02  C8  C 0 1 N N N N N N 11.826 9.237  -39.297 -3.152 -3.546 0.401  C02  V8X 9  
V8X C03  C9  C 0 1 N N R N N N 11.860 10.798 -39.224 -3.454 -2.214 -0.236 C03  V8X 10 
V8X C05  C10 C 0 1 N N N N N N 13.660 11.425 -41.152 -1.531 -0.820 0.309  C05  V8X 11 
V8X C06  C11 C 0 1 N N S N N N 13.641 11.802 -42.642 -0.877 0.278  1.107  C06  V8X 12 
V8X C07  C12 C 0 1 N N N N N N 14.411 10.787 -43.526 -1.635 1.589  0.888  C07  V8X 13 
V8X C08  C13 C 0 1 N N N N N N 13.561 10.305 -44.756 -1.060 2.670  1.805  C08  V8X 14 
V8X C09  C14 C 0 1 N N N N N N 13.831 11.101 -46.030 -1.980 3.247  2.883  C09  V8X 15 
V8X C19  C15 C 0 1 Y N N N N N 15.490 19.953 -43.189 6.857  0.534  -1.405 C19  V8X 16 
V8X C20  C16 C 0 1 Y N N N N N 14.485 19.141 -42.672 5.547  0.964  -1.416 C20  V8X 17 
V8X C22  C17 C 0 1 Y N N N N N 14.641 17.726 -42.744 4.619  0.380  -0.556 C22  V8X 18 
V8X C26  C18 C 0 1 N N N N N N 12.781 11.572 -38.324 -4.967 -1.992 -0.264 C26  V8X 19 
V8X C27  C19 C 0 1 N N N N N N 12.191 12.851 -37.634 -5.275 -0.720 -1.010 C27  V8X 20 
V8X C28  C20 C 0 1 N N N N N N 13.220 13.539 -36.979 -5.584 -0.765 -2.309 C28  V8X 21 
V8X C29  C21 C 0 1 N N N N N N 12.950 14.692 -36.263 -5.884 0.548  -3.001 C29  V8X 22 
V8X C30  C22 C 0 1 N N N N N N 11.649 15.146 -36.197 -5.811 1.811  -2.172 C30  V8X 23 
V8X C32  C23 C 0 1 N N N N N N 10.859 13.393 -37.524 -5.241 0.569  -0.308 C32  V8X 24 
V8X F21  F2  F 0 1 N N N N N N 13.332 19.649 -42.103 5.164  1.949  -2.258 F21  V8X 25 
V8X N01  N1  N 0 1 N N N N N N 12.079 8.572  -38.254 -2.436 -3.601 1.460  N01  V8X 26 
V8X N04  N2  N 0 1 N N N N N N 12.280 11.232 -40.582 -2.818 -1.146 0.540  N04  V8X 27 
V8X N11  N3  N 0 1 N N N N N N 14.243 13.092 -42.838 0.512  0.439  0.670  N11  V8X 28 
V8X N23  N4  N 0 1 Y N N N N N 13.792 16.754 -42.307 3.274  0.583  -0.343 N23  V8X 29 
V8X N31  N5  N 0 1 N N N N N N 10.666 14.509 -36.812 -5.500 1.732  -0.919 N31  V8X 30 
V8X O24  O1  O 0 1 N N N N N N 12.539 14.194 -41.700 1.202  -1.172 2.037  O24  V8X 31 
V8X O25  O2  O 0 1 N N N N N N 14.717 11.330 -40.566 -0.899 -1.411 -0.541 O25  V8X 32 
V8X O33  O3  O 0 1 N N N N N N 9.851  12.967 -38.003 -4.961 0.581  0.876  O33  V8X 33 
V8X H141 H1  H 0 0 N N N N N N 16.206 14.938 -43.556 3.864  -1.806 1.819  H141 V8X 34 
V8X H102 H2  H 0 0 N N N N N N 12.207 12.164 -44.817 -0.922 4.918  1.807  H102 V8X 35 
V8X H101 H3  H 0 0 N N N N N N 11.573 10.802 -45.802 -2.389 4.251  0.910  H101 V8X 36 
V8X H161 H4  H 0 0 N N N N N N 17.673 17.538 -44.280 6.694  -1.851 0.976  H161 V8X 37 
V8X H1   H5  H 0 1 N N N N N N 11.590 8.736  -40.224 -3.541 -4.454 -0.036 H1   V8X 38 
V8X H031 H6  H 0 0 N N N N N N 10.831 11.145 -39.048 -3.066 -2.203 -1.255 H031 V8X 39 
V8X H061 H7  H 0 0 N N N N N N 12.594 11.827 -42.980 -0.897 0.019  2.166  H061 V8X 40 
V8X H072 H8  H 0 0 N N N N N N 14.675 9.912  -42.913 -1.531 1.900  -0.151 H072 V8X 41 
V8X H071 H9  H 0 0 N N N N N N 15.330 11.266 -43.896 -2.690 1.441  1.119  H071 V8X 42 
V8X H081 H10 H 0 0 N N N N N N 13.405 9.221  -44.856 -0.002 2.566  2.049  H081 V8X 43 
V8X H092 H11 H 0 0 N N N N N N 13.905 10.581 -46.996 -1.529 3.521  3.836  H092 V8X 44 
V8X H091 H12 H 0 0 N N N N N N 14.540 11.942 -46.011 -2.996 2.855  2.939  H091 V8X 45 
V8X H191 H13 H 0 0 N N N N N N 15.396 21.028 -43.151 7.575  0.988  -2.072 H191 V8X 46 
V8X H262 H14 H 0 0 N N N N N N 13.118 10.891 -37.529 -5.448 -2.833 -0.765 H262 V8X 47 
V8X H261 H15 H 0 0 N N N N N N 13.645 11.888 -38.926 -5.342 -1.915 0.757  H261 V8X 48 
V8X H281 H17 H 0 0 N N N N N N 14.232 13.167 -37.033 -5.619 -1.702 -2.844 H281 V8X 49 
V8X H291 H18 H 0 0 N N N N N N 13.283 14.516 -35.230 -5.186 0.654  -3.832 H291 V8X 50 
V8X H301 H19 H 0 0 N N N N N N 11.428 16.040 -35.632 -6.016 2.770  -2.623 H301 V8X 51 
V8X H011 H20 H 0 0 N N N N N N 12.029 7.587  -38.417 -2.242 -4.458 1.870  H011 V8X 52 
V8X H041 H21 H 0 0 N N N N N N 11.530 11.426 -41.215 -3.323 -0.674 1.220  H041 V8X 53 
V8X H111 H22 H 0 0 N N N N N N 15.090 13.185 -43.362 0.742  1.127  0.027  H111 V8X 54 
V8X H3   H23 H 0 1 N N N N N N 12.912 16.913 -41.860 2.720  1.231  -0.806 H3   V8X 55 
V8X H2   H24 H 0 1 N N N N N N 13.551 15.498 -36.710 -6.888 0.483  -3.421 H2   V8X 56 
# 
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 
V8X C09 C10  SING N N 1  
V8X C09 C08  SING N N 2  
V8X C10 C08  SING N N 3  
V8X C08 C07  SING N N 4  
V8X F18 C17  SING N N 5  
V8X C16 C17  DOUB Y N 6  
V8X C16 C15  SING Y N 7  
V8X C17 C19  SING Y N 8  
V8X C07 C06  SING N N 9  
V8X C15 C14  SING Y N 10 
V8X C15 C22  DOUB Y N 11 
V8X C14 C13  DOUB Y N 12 
V8X C19 C20  DOUB Y N 13 
V8X N11 C06  SING N N 14 
V8X N11 C12  SING N N 15 
V8X C22 C20  SING Y N 16 
V8X C22 N23  SING Y N 17 
V8X C20 F21  SING N N 18 
V8X C06 C05  SING N N 19 
V8X C13 N23  SING Y N 20 
V8X C13 C12  SING N N 21 
V8X C12 O24  DOUB N N 22 
V8X C05 N04  SING N N 23 
V8X C05 O25  DOUB N N 24 
V8X N04 C03  SING N N 25 
V8X C02 C03  SING N N 26 
V8X C02 N01  DOUB N N 27 
V8X C03 C26  SING N N 28 
V8X C26 C27  SING N N 29 
V8X O33 C32  DOUB N N 30 
V8X C27 C32  SING N N 31 
V8X C27 C28  DOUB N N 32 
V8X C32 N31  SING N N 33 
V8X C28 C29  SING N N 34 
V8X N31 C30  DOUB N N 35 
V8X C29 C30  SING N N 36 
V8X C14 H141 SING N N 37 
V8X C10 H102 SING N N 38 
V8X C10 H101 SING N N 39 
V8X C16 H161 SING N N 40 
V8X C02 H1   SING N N 41 
V8X C03 H031 SING N N 42 
V8X C06 H061 SING N N 43 
V8X C07 H072 SING N N 44 
V8X C07 H071 SING N N 45 
V8X C08 H081 SING N N 46 
V8X C09 H092 SING N N 47 
V8X C09 H091 SING N N 48 
V8X C19 H191 SING N N 49 
V8X C26 H262 SING N N 50 
V8X C26 H261 SING N N 51 
V8X C28 H281 SING N N 52 
V8X C29 H291 SING N N 53 
V8X C30 H301 SING N N 54 
V8X N01 H011 SING N N 55 
V8X N04 H041 SING N N 56 
V8X N11 H111 SING N N 57 
V8X N23 H3   SING N N 58 
V8X C29 H2   SING N N 59 
# 
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 
V8X SMILES           ACDLabs              12.01 "O=C1N=CCC=C1CC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2cc(F)cc(F)c2[NH]1"                                                                                                                                              
V8X InChI            InChI                1.06  "InChI=1S/C23H23F2N5O3/c24-15-7-14-9-19(29-20(14)17(25)10-15)23(33)30-18(6-12-3-4-12)22(32)28-16(11-26)8-13-2-1-5-27-21(13)31/h2,5,7,9-12,16,18,26,29H,1,3-4,6,8H2,(H,28,32)(H,30,33)/b26-11+/t16-,18+/m1/s1" 
V8X InChIKey         InChI                1.06  BPEXUOKHFCNFEQ-JVXBGGSJSA-N                                                                                                                                                                                   
V8X SMILES_CANONICAL CACTVS               3.385 "Fc1cc(F)c2[nH]c(cc2c1)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CC4=CCC=NC4=O)C=N"                                                                                                                                     
V8X SMILES           CACTVS               3.385 "Fc1cc(F)c2[nH]c(cc2c1)C(=O)N[CH](CC3CC3)C(=O)N[CH](CC4=CCC=NC4=O)C=N"                                                                                                                                        
V8X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@@H](CC1=CCC=NC1=O)NC(=O)[C@H](CC2CC2)NC(=O)c3cc4cc(cc(c4[nH]3)F)F"                                                                                                                                
V8X SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2cc([nH]c2c(cc1F)F)C(=O)NC(CC3CC3)C(=O)NC(CC4=CCC=NC4=O)C=N"                                                                                                                                              
# 
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 
V8X "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-3-cyclopropyl-1-{[(1E,2R)-1-imino-3-(2-oxo-2,5-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-5,7-difluoro-1H-indole-2-carboxamide"                                      
V8X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(2~{R})-1-azanylidene-3-(6-oxidanylidene-3~{H}-pyridin-5-yl)propan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5,7-bis(fluoranyl)-1~{H}-indole-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 
V8X "Create component" 2023-09-11 RCSB 
V8X "Modify PCM"       2024-09-27 PDBE 
V8X "Initial release"  2025-03-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            V8X 
_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               C02 
_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      ? 
# 
