data_ITG
# 
_chem_comp.id                                    ITG 
_chem_comp.name                                  "(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H37 N3 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-27 
_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                        491.599 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7TQ6 
_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 
ITG C15 C1  C 0 1 N N N N N N 14.356 22.293 27.797 -0.890 1.927  1.817  C15 ITG 1  
ITG C19 C2  C 0 1 N N N N N N 10.797 24.128 26.061 2.810  -0.031 0.183  C19 ITG 2  
ITG C22 C3  C 0 1 N N R N N N 9.569  27.552 24.745 6.395  -0.414 -0.595 C22 ITG 3  
ITG C16 C4  C 0 1 N N N N N N 14.783 21.526 26.542 -0.609 1.032  3.026  C16 ITG 4  
ITG C17 C5  C 0 1 N N N N N N 15.467 22.221 28.896 -1.111 3.365  2.288  C17 ITG 5  
ITG C24 C6  C 0 1 N N N N N N 9.823  28.092 23.343 7.105  -1.733 -0.909 C24 ITG 6  
ITG C25 C7  C 0 1 N N N N N N 11.565 29.374 24.882 8.966  0.048  -0.446 C25 ITG 7  
ITG C26 C8  C 0 1 N N N N N N 12.694 29.273 25.952 10.184 -0.317 0.404  C26 ITG 8  
ITG C27 C9  C 0 1 N N N N N N 13.191 30.583 26.596 11.405 0.459  -0.095 C27 ITG 9  
ITG O28 O1  O 0 1 N N N N N N 10.171 23.346 25.353 2.749  -0.382 1.344  O28 ITG 10 
ITG N11 N1  N 0 1 N N N N N N 9.908  20.429 27.381 -1.964 0.051  -0.194 N11 ITG 11 
ITG C01 C10 C 0 1 N N R N N N 8.919  18.395 28.421 -3.668 0.937  -1.709 C01 ITG 12 
ITG C03 C11 C 0 1 N N S N N N 8.662  19.821 27.830 -3.054 -0.325 -1.098 C03 ITG 13 
ITG C04 C12 C 0 1 N N N N N N 7.651  19.727 26.666 -4.127 -1.085 -0.315 C04 ITG 14 
ITG C05 C13 C 0 1 N N S N N N 7.315  21.081 26.032 -3.544 -2.404 0.198  C05 ITG 15 
ITG C06 C14 C 0 1 N N N N N N 6.365  21.058 24.838 -4.580 -3.165 0.997  C06 ITG 16 
ITG C08 C15 C 0 1 N N N N N N 5.453  22.688 26.232 -3.575 -4.726 -0.398 C08 ITG 17 
ITG C09 C16 C 0 1 N N N N N N 6.497  21.892 27.040 -3.210 -3.344 -0.983 C09 ITG 18 
ITG C12 C17 C 0 1 N N N N N N 10.447 21.584 27.872 -0.719 0.227  -0.678 C12 ITG 19 
ITG C13 C18 C 0 1 N N S N N N 11.807 22.179 27.302 0.429  0.477  0.267  C13 ITG 20 
ITG C14 C19 C 0 1 N N N N N N 12.949 21.860 28.294 0.304  1.881  0.861  C14 ITG 21 
ITG C21 C20 C 0 1 N N N N N N 9.473  26.009 25.072 5.153  -0.475 0.295  C21 ITG 22 
ITG C23 C21 C 0 1 N N S N N N 10.987 28.067 24.319 7.745  -0.728 0.053  C23 ITG 23 
ITG N07 N2  N 0 1 N N N N N N 5.318  21.966 24.974 -4.579 -4.460 0.638  N07 ITG 24 
ITG N18 N3  N 0 1 N N N N N N 11.681 23.634 27.016 1.695  0.365  -0.462 N18 ITG 25 
ITG O02 O2  O 0 1 N N N N N N 9.730  18.543 29.572 -2.699 1.585  -2.535 O02 ITG 26 
ITG O10 O3  O 0 1 N N N N N N 6.526  20.312 23.889 -5.305 -2.677 1.838  O10 ITG 27 
ITG O20 O4  O 0 1 N N N N N N 10.587 25.485 25.871 3.993  -0.037 -0.461 O20 ITG 28 
ITG O29 O5  O 0 1 N N N N N N 9.880  22.202 28.766 -0.521 0.185  -1.874 O29 ITG 29 
ITG SG  S1  S 0 1 N Y N N N N 9.820  17.414 27.207 -4.182 2.062  -0.383 SG  ITG 30 
ITG H1  H1  H 0 1 N N N N N N 14.273 23.351 27.509 -1.782 1.571  1.301  H1  ITG 31 
ITG H2  H2  H 0 1 N N N N N N 9.012  28.211 25.427 6.377  0.346  -1.377 H2  ITG 32 
ITG H3  H3  H 0 1 N N N N N N 15.781 21.864 26.227 -1.482 1.020  3.679  H3  ITG 33 
ITG H4  H4  H 0 1 N N N N N N 14.814 20.449 26.763 -0.395 0.019  2.686  H4  ITG 34 
ITG H5  H5  H 0 1 N N N N N N 14.061 21.714 25.734 0.249  1.420  3.574  H5  ITG 35 
ITG H6  H6  H 0 1 N N N N N N 15.139 22.778 29.786 -1.311 4.003  1.426  H6  ITG 36 
ITG H7  H7  H 0 1 N N N N N N 15.647 21.170 29.166 -1.962 3.398  2.969  H7  ITG 37 
ITG H8  H8  H 0 1 N N N N N N 16.396 22.664 28.508 -0.219 3.721  2.803  H8  ITG 38 
ITG H9  H9  H 0 1 N N N N N N 9.385  29.055 23.043 6.687  -2.644 -0.480 H9  ITG 39 
ITG H10 H10 H 0 1 N N N N N N 9.817  27.403 22.485 7.554  -1.840 -1.896 H10 ITG 40 
ITG H11 H11 H 0 1 N N N N N N 11.969 29.946 24.033 8.774  1.118  -0.366 H11 ITG 41 
ITG H12 H12 H 0 1 N N N N N N 12.322 28.629 26.762 9.991  -0.060 1.446  H12 ITG 42 
ITG H13 H13 H 0 1 N N N N N N 13.982 30.356 27.326 11.213 1.529  -0.014 H13 ITG 43 
ITG H14 H14 H 0 1 N N N N N N 13.592 31.246 25.815 12.273 0.199  0.511  H14 ITG 44 
ITG H15 H15 H 0 1 N N N N N N 12.354 31.081 27.106 11.599 0.201  -1.136 H15 ITG 45 
ITG H16 H16 H 0 1 N N N N N N 10.410 19.962 26.653 -2.138 0.173  0.752  H16 ITG 46 
ITG H17 H17 H 0 1 N N N N N N 7.968  17.883 28.629 -4.535 0.664  -2.311 H17 ITG 47 
ITG H18 H18 H 0 1 N N N N N N 8.218  20.442 28.622 -2.665 -0.961 -1.892 H18 ITG 48 
ITG H19 H19 H 0 1 N N N N N N 6.721  19.282 27.049 -4.457 -0.481 0.530  H19 ITG 49 
ITG H20 H20 H 0 1 N N N N N N 8.076  19.075 25.888 -4.975 -1.292 -0.967 H20 ITG 50 
ITG H21 H21 H 0 1 N N N N N N 8.239  21.618 25.773 -2.655 -2.218 0.802  H21 ITG 51 
ITG H22 H22 H 0 1 N N N N N N 5.804  23.715 26.052 -3.995 -5.365 -1.175 H22 ITG 52 
ITG H23 H23 H 0 1 N N N N N N 4.492  22.717 26.766 -2.694 -5.195 0.039  H23 ITG 53 
ITG H24 H24 H 0 1 N N N N N N 5.993  21.218 27.748 -3.826 -3.113 -1.852 H24 ITG 54 
ITG H25 H25 H 0 1 N N N N N N 7.153  22.581 27.593 -2.151 -3.294 -1.234 H25 ITG 55 
ITG H26 H26 H 0 1 N N N N N N 12.024 21.655 26.359 0.405  -0.261 1.069  H26 ITG 56 
ITG H27 H27 H 0 1 N N N N N N 12.741 22.381 29.240 0.154  2.603  0.058  H27 ITG 57 
ITG H28 H28 H 0 1 N N N N N N 12.963 20.774 28.468 1.215  2.127  1.406  H28 ITG 58 
ITG H29 H29 H 0 1 N N N N N N 8.540  25.833 25.627 4.999  -1.499 0.635  H29 ITG 59 
ITG H30 H30 H 0 1 N N N N N N 9.443  25.458 24.121 5.292  0.177  1.158  H30 ITG 60 
ITG H31 H31 H 0 1 N N N N N N 11.726 27.271 24.146 7.748  -0.978 1.113  H31 ITG 61 
ITG H32 H32 H 0 1 N N N N N N 4.584  22.102 24.308 -5.167 -5.133 1.017  H32 ITG 62 
ITG H33 H33 H 0 1 N N N N N N 12.250 24.278 27.527 1.730  0.576  -1.408 H33 ITG 63 
ITG H34 H34 H 0 1 N N N N N N 9.267  19.059 30.222 -1.899 1.856  -2.064 H34 ITG 64 
ITG O2  O6  O 0 1 N Y N N N N ?      ?      ?      -4.769 3.263  -1.111 O2  ITG 65 
ITG O1  O7  O 0 1 N Y N N N N 9.747  15.781 27.975 -5.281 1.517  0.336  O1  ITG 66 
ITG O3  O8  O 0 1 N Y N N N N ?      ?      ?      -3.049 2.584  0.297  O3  ITG 67 
ITG H36 H36 H 0 1 N N N N N N 10.732 29.931 25.336 9.159  -0.210 -1.487 H36 ITG 68 
ITG H37 H37 H 0 1 N N N N N N 13.560 28.794 25.472 10.376 -1.387 0.324  H37 ITG 69 
ITG H35 H35 H 0 1 N Y N N N N ?      ?      ?      -5.092 3.960  -0.523 H35 ITG 70 
# 
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 
ITG C24 C23 SING N N 1  
ITG C24 C22 SING N N 2  
ITG O10 C06 DOUB N N 3  
ITG C23 C22 SING N N 4  
ITG C23 C25 SING N N 5  
ITG C22 C21 SING N N 6  
ITG C06 N07 SING N N 7  
ITG C06 C05 SING N N 8  
ITG C25 C26 SING N N 9  
ITG N07 C08 SING N N 10 
ITG C21 O20 SING N N 11 
ITG O28 C19 DOUB N N 12 
ITG O20 C19 SING N N 13 
ITG C26 C27 SING N N 14 
ITG C05 C04 SING N N 15 
ITG C05 C09 SING N N 16 
ITG C19 N18 SING N N 17 
ITG C08 C09 SING N N 18 
ITG C16 C15 SING N N 19 
ITG C04 C03 SING N N 20 
ITG N18 C13 SING N N 21 
ITG SG  C01 SING N N 22 
ITG C13 C12 SING N N 23 
ITG C13 C14 SING N N 24 
ITG N11 C03 SING N N 25 
ITG N11 C12 SING N N 26 
ITG C15 C14 SING N N 27 
ITG C15 C17 SING N N 28 
ITG C03 C01 SING N N 29 
ITG C12 O29 DOUB N N 30 
ITG C01 O02 SING N N 31 
ITG C15 H1  SING N N 32 
ITG C22 H2  SING N N 33 
ITG C16 H3  SING N N 34 
ITG C16 H4  SING N N 35 
ITG C16 H5  SING N N 36 
ITG C17 H6  SING N N 37 
ITG C17 H7  SING N N 38 
ITG C17 H8  SING N N 39 
ITG C24 H9  SING N N 40 
ITG C24 H10 SING N N 41 
ITG C25 H11 SING N N 42 
ITG C26 H12 SING N N 43 
ITG C27 H13 SING N N 44 
ITG C27 H14 SING N N 45 
ITG C27 H15 SING N N 46 
ITG N11 H16 SING N N 47 
ITG C01 H17 SING N N 48 
ITG C03 H18 SING N N 49 
ITG C04 H19 SING N N 50 
ITG C04 H20 SING N N 51 
ITG C05 H21 SING N N 52 
ITG C08 H22 SING N N 53 
ITG C08 H23 SING N N 54 
ITG C09 H24 SING N N 55 
ITG C09 H25 SING N N 56 
ITG C13 H26 SING N N 57 
ITG C14 H27 SING N N 58 
ITG C14 H28 SING N N 59 
ITG C21 H29 SING N N 60 
ITG C21 H30 SING N N 61 
ITG C23 H31 SING N N 62 
ITG N07 H32 SING N N 63 
ITG N18 H33 SING N N 64 
ITG O02 H34 SING N N 65 
ITG SG  O2  SING N N 66 
ITG SG  O1  DOUB N N 67 
ITG SG  O3  DOUB N N 68 
ITG C25 H36 SING N N 69 
ITG C26 H37 SING N N 70 
ITG O2  H35 SING N N 71 
# 
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 
ITG SMILES           ACDLabs              12.01 "CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"                                                                                                                                                              
ITG InChI            InChI                1.03  "InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20-/m1/s1" 
ITG InChIKey         InChI                1.03  ZYXQADHLOGEXOL-KAPKYQHQSA-N                                                                                                                                                                                               
ITG SMILES_CANONICAL CACTVS               3.385 "CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                
ITG SMILES           CACTVS               3.385 "CCC[CH]1C[CH]1COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                          
ITG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S(=O)(=O)O"                                                                                                                                  
ITG SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O"                                                                                                                                                              
# 
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 
ITG "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid"                                               
ITG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[(1~{R},2~{R})-2-propylcyclopropyl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ITG "Create component"   2022-01-27 RCSB 
ITG "Modify coordinates" 2022-01-27 RCSB 
ITG "Initial release"    2022-02-09 RCSB 
ITG "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ITG 
_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               C01 
_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      ? 
# 
