data_4IT
# 
_chem_comp.id                                    4IT 
_chem_comp.name                                  "N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-09 
_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                        441.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4IT 
_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        7R7H 
_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 
4IT C02  C1  C 0 1 N N N N N N 1.340  -11.870 -14.526 1.853  -0.828 -0.642 C02  4IT 1  
4IT C03  C2  C 0 1 N N S N N N 1.473  -12.193 -12.997 0.864  -0.635 0.479  C03  4IT 2  
4IT C04  C3  C 0 1 N N N N N N 2.280  -11.063 -12.311 0.961  -1.810 1.454  C04  4IT 3  
4IT C05  C4  C 0 1 N N N N N N 2.372  -11.133 -10.700 2.334  -1.801 2.129  C05  4IT 4  
4IT C06  C5  C 0 1 N N N N N N 0.950  -10.832 -10.148 2.451  -0.569 3.029  C06  4IT 5  
4IT C07  C6  C 0 1 N N N N N N 3.495  -10.243 -10.083 2.496  -3.066 2.973  C07  4IT 6  
4IT C09  C7  C 0 1 N N N N N N 1.571  -14.660 -13.257 -1.479 0.017  0.635  C09  4IT 7  
4IT C10  C8  C 0 1 Y N N N N N 2.145  -16.079 -13.076 -2.859 -0.013 0.134  C10  4IT 8  
4IT C11  C9  C 0 1 Y N N N N N 3.164  -16.551 -12.249 -3.935 0.539  0.754  C11  4IT 9  
4IT C12  C10 C 0 1 Y N N N N N 3.251  -17.964 -12.421 -5.071 0.291  -0.052 C12  4IT 10 
4IT C13  C11 C 0 1 Y N N N N N 4.072  -19.020 -11.917 -6.433 0.615  0.075  C13  4IT 11 
4IT C15  C12 C 0 1 N N N N N N 5.886  -17.646 -11.007 -8.269 1.604  1.214  C15  4IT 12 
4IT C16  C13 C 0 1 Y N N N N N 3.849  -20.344 -12.331 -7.322 0.222  -0.906 C16  4IT 13 
4IT C17  C14 C 0 1 Y N N N N N 2.845  -20.656 -13.265 -6.878 -0.489 -2.011 C17  4IT 14 
4IT C18  C15 C 0 1 Y N N N N N 2.063  -19.637 -13.771 -5.547 -0.816 -2.150 C18  4IT 15 
4IT C19  C16 C 0 1 Y N N N N N 2.282  -18.281 -13.328 -4.629 -0.431 -1.177 C19  4IT 16 
4IT C23  C17 C 0 1 N N S N N N -0.025 -10.984 -16.507 4.100  -0.636 -1.563 C23  4IT 17 
4IT C24  C18 C 0 1 N N N N N N -1.121 -11.892 -17.126 5.296  0.280  -1.296 C24  4IT 18 
4IT C25  C19 C 0 1 N N S N N N -0.642 -13.345 -17.456 4.828  1.737  -1.278 C25  4IT 19 
4IT C26  C20 C 0 1 N N N N N N 0.697  -13.218 -18.519 6.025  2.687  -1.039 C26  4IT 20 
4IT C27  C21 C 0 1 N N N N N N 0.693  -14.274 -19.249 5.981  2.870  0.494  C27  4IT 21 
4IT C29  C22 C 0 1 N N N N N N -1.560 -14.015 -18.121 3.916  1.986  -0.097 C29  4IT 22 
4IT C31  C23 C 0 1 N N N N N N -0.414 -9.531  -16.554 4.578  -2.058 -1.703 C31  4IT 23 
4IT N08  N1  N 0 1 N N N N N N 2.191  -13.415 -12.795 -0.492 -0.568 -0.072 N08  4IT 24 
4IT N20  N2  N 0 1 Y N N N N N 1.637  -17.125 -13.691 -3.271 -0.602 -1.048 N20  4IT 25 
4IT N22  N3  N 0 1 N N N N N N 0.116  -11.323 -15.084 3.156  -0.546 -0.447 N22  4IT 26 
4IT N28  N4  N 0 1 N N N N N N -0.846 -14.714 -19.380 4.585  2.626  0.877  N28  4IT 27 
4IT N32  N5  N 0 1 N N N N N N 0.151  -8.718  -17.321 4.148  -2.959 -0.903 N32  4IT 28 
4IT O01  O1  O 0 1 N N N N N N 2.273  -12.022 -15.261 1.477  -1.244 -1.717 O01  4IT 29 
4IT O14  O2  O 0 1 N N N N N N 5.111  -18.821 -10.939 -6.872 1.311  1.155  O14  4IT 30 
4IT O21  O3  O 0 1 N N N N N N 0.507  -14.544 -13.705 -1.226 0.571  1.689  O21  4IT 31 
4IT O30  O4  O 0 1 N N N N N N -2.691 -14.140 -17.878 2.750  1.656  -0.038 O30  4IT 32 
4IT H031 H1  H 0 0 N N N N N N 0.469  -12.247 -12.551 1.089  0.293  1.005  H031 4IT 33 
4IT H041 H2  H 0 0 N N N N N N 3.305  -11.094 -12.708 0.183  -1.719 2.211  H041 4IT 34 
4IT H042 H3  H 0 0 N N N N N N 1.811  -10.105 -12.580 0.830  -2.745 0.909  H042 4IT 35 
4IT H051 H4  H 0 0 N N N N N N 2.607  -12.177 -10.444 3.113  -1.770 1.367  H051 4IT 36 
4IT H062 H5  H 0 0 N N N N N N 0.967  -10.870 -9.049  2.261  0.330  2.442  H062 4IT 37 
4IT H061 H6  H 0 0 N N N N N N 0.634  -9.831  -10.476 1.721  -0.637 3.836  H061 4IT 38 
4IT H063 H7  H 0 0 N N N N N N 0.242  -11.583 -10.529 3.455  -0.521 3.451  H063 4IT 39 
4IT H072 H8  H 0 0 N N N N N N 3.488  -10.349 -8.988  2.412  -3.944 2.332  H072 4IT 40 
4IT H073 H9  H 0 0 N N N N N N 4.472  -10.561 -10.476 3.474  -3.060 3.454  H073 4IT 41 
4IT H071 H10 H 0 0 N N N N N N 3.317  -9.191  -10.350 1.717  -3.097 3.735  H071 4IT 42 
4IT H111 H11 H 0 0 N N N N N N 3.779  -15.952 -11.594 -3.925 1.072  1.693  H111 4IT 43 
4IT H153 H12 H 0 0 N N N N N N 6.629  -17.648 -10.196 -8.552 2.200  0.347  H153 4IT 44 
4IT H151 H13 H 0 0 N N N N N N 6.403  -17.604 -11.977 -8.836 0.673  1.216  H151 4IT 45 
4IT H152 H14 H 0 0 N N N N N N 5.231  -16.768 -10.902 -8.485 2.162  2.125  H152 4IT 46 
4IT H161 H15 H 0 0 N N N N N N 4.460  -21.137 -11.925 -8.369 0.470  -0.812 H161 4IT 47 
4IT H171 H16 H 0 0 N N N N N N 2.688  -21.677 -13.581 -7.584 -0.791 -2.771 H171 4IT 48 
4IT H181 H17 H 0 0 N N N N N N 1.291  -19.853 -14.495 -5.215 -1.371 -3.015 H181 4IT 49 
4IT H231 H18 H 0 0 N N N N N N 0.925  -11.140 -17.039 3.605  -0.327 -2.484 H231 4IT 50 
4IT H242 H19 H 0 0 N N N N N N -1.957 -11.958 -16.414 5.738  0.029  -0.332 H242 4IT 51 
4IT H241 H20 H 0 0 N N N N N N -1.470 -11.424 -18.058 6.039  0.147  -2.082 H241 4IT 52 
4IT H251 H21 H 0 0 N N N N N N -0.303 -13.846 -16.537 4.321  1.985  -2.210 H251 4IT 53 
4IT H262 H23 H 0 0 N N N N N N 1.633  -13.159 -17.944 6.960  2.221  -1.350 H262 4IT 54 
4IT H2   H24 H 0 1 N N N N N N 0.597  -12.322 -19.149 5.876  3.638  -1.551 H2   4IT 55 
4IT H271 H26 H 0 0 N N N N N N 1.114  -14.055 -20.241 6.637  2.148  0.979  H271 4IT 56 
4IT H272 H27 H 0 0 N N N N N N 1.280  -15.072 -18.770 6.273  3.886  0.761  H272 4IT 57 
4IT H311 H28 H 0 0 N N N N N N -1.204 -9.179  -15.907 5.284  -2.317 -2.478 H311 4IT 58 
4IT H081 H29 H 0 0 N N N N N N 3.088  -13.419 -12.352 -0.679 -0.945 -0.946 H081 4IT 59 
4IT H201 H30 H 0 0 N N N N N N 0.878  -17.083 -14.340 -2.696 -1.062 -1.680 H201 4IT 60 
4IT H221 H31 H 0 0 N N N N N N -0.663 -11.171 -14.475 3.469  -0.282 0.433  H221 4IT 61 
4IT H281 H32 H 0 0 N N N N N N -1.264 -15.290 -20.083 4.196  2.892  1.725  H281 4IT 62 
4IT H321 H33 H 0 0 N N N N N N -0.223 -7.795  -17.230 4.456  -3.875 -0.993 H321 4IT 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 
4IT C02 C03  SING N N 1  
4IT C02 N22  SING N N 2  
4IT C02 O01  DOUB N N 3  
4IT C03 C04  SING N N 4  
4IT C03 N08  SING N N 5  
4IT C04 C05  SING N N 6  
4IT C05 C06  SING N N 7  
4IT C05 C07  SING N N 8  
4IT C09 C10  SING N N 9  
4IT C09 N08  SING N N 10 
4IT C09 O21  DOUB N N 11 
4IT C10 C11  DOUB Y N 12 
4IT C10 N20  SING Y N 13 
4IT C11 C12  SING Y N 14 
4IT C12 C13  DOUB Y N 15 
4IT C12 C19  SING Y N 16 
4IT C13 C16  SING Y N 17 
4IT C13 O14  SING N N 18 
4IT C15 O14  SING N N 19 
4IT C16 C17  DOUB Y N 20 
4IT C17 C18  SING Y N 21 
4IT C18 C19  DOUB Y N 22 
4IT C19 N20  SING Y N 23 
4IT C23 C24  SING N N 24 
4IT C23 C31  SING N N 25 
4IT C23 N22  SING N N 26 
4IT C24 C25  SING N N 27 
4IT C25 C29  SING N N 28 
4IT C26 C27  SING N N 29 
4IT C27 N28  SING N N 30 
4IT C29 N28  SING N N 31 
4IT C29 O30  DOUB N N 32 
4IT C31 N32  DOUB N N 33 
4IT C03 H031 SING N N 34 
4IT C04 H041 SING N N 35 
4IT C04 H042 SING N N 36 
4IT C05 H051 SING N N 37 
4IT C06 H062 SING N N 38 
4IT C06 H061 SING N N 39 
4IT C06 H063 SING N N 40 
4IT C07 H072 SING N N 41 
4IT C07 H073 SING N N 42 
4IT C07 H071 SING N N 43 
4IT C11 H111 SING N N 44 
4IT C15 H153 SING N N 45 
4IT C15 H151 SING N N 46 
4IT C15 H152 SING N N 47 
4IT C16 H161 SING N N 48 
4IT C17 H171 SING N N 49 
4IT C18 H181 SING N N 50 
4IT C23 H231 SING N N 51 
4IT C24 H242 SING N N 52 
4IT C24 H241 SING N N 53 
4IT C25 H251 SING N N 54 
4IT C26 H262 SING N N 55 
4IT C26 H2   SING N N 56 
4IT C27 H271 SING N N 57 
4IT C27 H272 SING N N 58 
4IT C31 H311 SING N N 59 
4IT N08 H081 SING N N 60 
4IT N20 H201 SING N N 61 
4IT N22 H221 SING N N 62 
4IT N28 H281 SING N N 63 
4IT N32 H321 SING N N 64 
4IT C26 C25  SING N N 65 
# 
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 
4IT SMILES           ACDLabs              12.01 "COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                     
4IT InChI            InChI                1.03  "InChI=1S/C23H31N5O4/c1-13(2)9-18(22(30)26-15(12-24)10-14-7-8-25-21(14)29)28-23(31)19-11-16-17(27-19)5-4-6-20(16)32-3/h4-6,11-15,18,24,27H,7-10H2,1-3H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15-,18-/m0/s1" 
4IT InChIKey         InChI                1.03  FFNRAVWDJXOFBV-NGIQPVBXSA-N                                                                                                                                                                                     
4IT SMILES_CANONICAL CACTVS               3.385 "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                      
4IT SMILES           CACTVS               3.385 "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                            
4IT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC"                                                                                                                                        
4IT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2cc3c([nH]2)cccc3OC"                                                                                                                                                     
# 
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 
4IT "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide"                                
4IT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-(2-oxidanylidenepyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-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 
4IT "Create component" 2021-07-09 RCSB 
4IT "Initial release"  2021-09-01 RCSB 
4IT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            4IT 
_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               C31 
_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      ? 
# 
