data_A6I
# 
_chem_comp.id                                    A6I 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C25 H32 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-08-02 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        484.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A6I 
_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        6PZU 
_chem_comp.pdbx_subcomponent_list                "P6S LEU ALA P6V" 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
A6I C21 C5  C 0 1 N N N -9.629  6.414  -43.106 7.278   0.206  -0.525 C21  P6S 1  
A6I C22 C6  C 0 1 Y N N -8.217  6.902  -43.413 8.262   1.270  -0.112 C22  P6S 2  
A6I C24 C7  C 0 1 Y N N -6.077  7.831  -42.727 9.410   3.322  -0.565 C24  P6S 3  
A6I C26 C8  C 0 1 Y N N -6.434  7.327  -45.016 9.819   2.148  1.481  C26  P6S 4  
A6I C19 C19 C 0 1 N N N -11.490 6.916  -41.640 4.949   -0.285 -0.346 C19  P6S 5  
A6I C23 C20 C 0 1 Y N N -7.360  7.393  -42.423 8.507   2.346  -0.944 C23  P6S 6  
A6I C25 C21 C 0 1 Y N N -5.598  7.801  -44.018 10.068  3.222  0.646  C25  P6S 7  
A6I C27 C22 C 0 1 Y N N -7.716  6.884  -44.710 8.916   1.172  1.102  C27  P6S 8  
A6I O20 O2  O 0 1 N N N -10.162 7.067  -41.944 5.951   0.566  -0.057 O20  P6S 9  
A6I O28 O3  O 0 1 N N N -12.033 5.849  -41.869 5.177   -1.302 -0.972 O28  P6S 10 
A6I N18 N3  N 0 1 N N N -12.216 7.942  -41.072 3.694   -0.011 0.060  N    LEU 11 
A6I C13 C2  C 0 1 N N S -13.449 7.663  -40.361 2.603   -0.938 -0.254 CA   LEU 12 
A6I C12 C16 C 0 1 N N N -14.710 7.535  -41.348 1.296   -0.188 -0.269 C    LEU 13 
A6I O29 O4  O 0 1 N N N -15.693 7.016  -40.982 1.277   1.002  -0.040 O    LEU 14 
A6I C14 C17 C 0 1 N N N -13.764 8.734  -39.248 2.548   -2.039 0.807  CB   LEU 15 
A6I C15 C3  C 0 1 N N N -12.727 8.807  -38.113 3.826   -2.878 0.737  CG   LEU 16 
A6I C17 C4  C 0 1 N N N -13.186 9.691  -36.941 3.828   -3.899 1.877  CD1  LEU 17 
A6I C16 C18 C 0 1 N N N -12.311 7.418  -37.593 3.882   -3.611 -0.604 CD2  LEU 18 
A6I N11 N2  N 0 1 N N N -14.635 8.054  -42.677 0.148   -0.842 -0.537 N    ALA 19 
A6I C10 C1  C 0 1 N N S -15.786 7.902  -43.576 -1.123  -0.113 -0.551 CA   ALA 20 
A6I C09 C15 C 0 1 N N N -15.827 6.444  -44.159 -2.252  -1.068 -0.259 C    ALA 21 
A6I O31 O5  O 0 1 N N N -16.867 5.931  -44.380 -2.018  -2.241 -0.059 O    ALA 22 
A6I C30 C23 C 0 1 N N N -15.617 8.848  -44.765 -1.333  0.519  -1.929 CB   ALA 23 
A6I C02 C9  C 0 1 N N N -15.793 -0.394 -41.609 -9.613  1.315  0.007  C02  P6V 24 
A6I C03 C10 C 0 1 Y N N -15.428 0.840  -42.474 -8.330  0.580  0.021  C03  P6V 25 
A6I C04 C11 C 0 1 Y N N -15.137 0.783  -43.831 -7.838  0.007  -1.152 C04  P6V 26 
A6I C05 C12 C 0 1 Y N N -14.835 1.898  -44.604 -6.640  -0.677 -1.132 C05  P6V 27 
A6I C06 C13 C 0 1 Y N N -14.814 3.198  -44.077 -5.927  -0.796 0.048  C06  P6V 28 
A6I C07 C14 C 0 1 N N N -14.488 4.409  -44.964 -4.620  -1.546 0.063  C07  P6V 29 
A6I C32 C24 C 0 1 Y N N -15.119 3.288  -42.706 -6.410  -0.230 1.215  C32  P6V 30 
A6I C33 C25 C 0 1 Y N N -15.420 2.151  -41.909 -7.603  0.462  1.207  C33  P6V 31 
A6I N08 N1  N 0 1 N N N -14.588 5.784  -44.397 -3.522  -0.618 -0.221 N08  P6V 32 
A6I N34 N4  N 0 1 N N N -16.487 -1.490 -42.251 -10.086 1.868  1.141  N34  P6V 33 
A6I O01 O1  O 0 1 N N N -15.574 -0.464 -40.441 -10.241 1.421  -1.028 O01  P6V 34 
A6I O35 O6  O 0 1 N N N -16.866 -2.588 -41.551 -11.314 2.572  1.128  O35  P6V 35 
A6I H7  H7  H 0 1 N N N -9.603  5.329  -42.928 7.269   0.122  -1.612 H7   P6S 36 
A6I H8  H8  H 0 1 N N N -10.278 6.628  -43.968 7.570   -0.749 -0.089 H8   P6S 37 
A6I H9  H9  H 0 1 N N N -5.443  8.202  -41.936 9.604   4.161  -1.217 H9   P6S 38 
A6I H10 H10 H 0 1 N N N -6.088  7.301  -46.039 10.330  2.072  2.430  H10  P6S 39 
A6I H20 H20 H 0 1 N N N -7.703  7.433  -41.400 7.992   2.425  -1.891 H20  P6S 40 
A6I H21 H21 H 0 1 N N N -4.598  8.138  -44.246 10.773  3.984  0.943  H21  P6S 41 
A6I H22 H22 H 0 1 N N N -8.344  6.513  -45.507 8.722   0.334  1.754  H22  P6S 42 
A6I H30 H30 H 0 1 N N N -11.890 8.884  -41.151 3.512   0.800  0.560  H2   LEU 43 
A6I H2  H2  H 0 1 N N N -13.347 6.693  -39.853 2.777   -1.385 -1.233 HA   LEU 44 
A6I H15 H15 H 0 1 N N N -13.816 9.722  -39.728 2.464   -1.587 1.795  HB2  LEU 45 
A6I H16 H16 H 0 1 N N N -14.741 8.490  -38.804 1.684   -2.677 0.624  HB3  LEU 46 
A6I H3  H3  H 0 1 N N N -11.825 9.275  -38.533 4.694   -2.226 0.832  HG   LEU 47 
A6I H4  H4  H 0 1 N N N -13.481 10.680 -37.321 4.738   -4.497 1.828  HD11 LEU 48 
A6I H5  H5  H 0 1 N N N -14.045 9.219  -36.441 3.787   -3.376 2.833  HD12 LEU 49 
A6I H6  H6  H 0 1 N N N -12.361 9.805  -36.223 2.959   -4.550 1.783  HD13 LEU 50 
A6I H17 H17 H 0 1 N N N -11.572 7.534  -36.787 3.013   -4.263 -0.699 HD21 LEU 51 
A6I H18 H18 H 0 1 N N N -13.196 6.891  -37.206 3.880   -2.884 -1.416 HD22 LEU 52 
A6I H19 H19 H 0 1 N N N -11.869 6.836  -38.415 4.792   -4.209 -0.654 HD23 LEU 53 
A6I H29 H29 H 0 1 N N N -13.806 8.517  -42.992 0.163   -1.794 -0.720 H    ALA 54 
A6I H1  H1  H 0 1 N N N -16.729 8.117  -43.051 -1.103  0.668  0.208  HA   ALA 55 
A6I H23 H23 H 0 1 N N N -15.583 9.887  -44.406 -2.279  1.061  -1.939 HB1  ALA 56 
A6I H24 H24 H 0 1 N N N -14.681 8.611  -45.292 -0.516  1.209  -2.140 HB2  ALA 57 
A6I H25 H25 H 0 1 N N N -16.466 8.726  -45.454 -1.354  -0.263 -2.688 HB3  ALA 58 
A6I H11 H11 H 0 1 N N N -15.146 -0.183 -44.313 -8.393  0.099  -2.074 H11  P6V 59 
A6I H12 H12 H 0 1 N N N -14.608 1.758  -45.651 -6.257  -1.121 -2.039 H12  P6V 60 
A6I H13 H13 H 0 1 N N N -13.452 4.281  -45.312 -4.470  -1.996 1.044  H13  P6V 61 
A6I H14 H14 H 0 1 N N N -15.171 4.368  -45.825 -4.640  -2.327 -0.696 H14  P6V 62 
A6I H26 H26 H 0 1 N N N -15.124 4.262  -42.240 -5.849  -0.327 2.133  H26  P6V 63 
A6I H27 H27 H 0 1 N N N -15.646 2.280  -40.861 -7.977  0.907  2.117  H27  P6V 64 
A6I H28 H28 H 0 1 N N N -13.742 6.267  -44.172 -3.709  0.320  -0.381 H28  P6V 65 
A6I H31 H31 H 0 1 N N N -16.691 -1.437 -43.229 -9.584  1.783  1.968  H31  P6V 66 
A6I H32 H32 H 0 1 N N N -16.611 -2.488 -40.641 -11.571 2.932  1.988  H32  P6V 67 
# 
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 
A6I C10 C09 SING N N 1  
A6I C10 C30 SING N N 2  
A6I C10 N11 SING N N 3  
A6I C13 C12 SING N N 4  
A6I C13 N18 SING N N 5  
A6I C13 C14 SING N N 6  
A6I C15 C16 SING N N 7  
A6I C15 C14 SING N N 8  
A6I C15 C17 SING N N 9  
A6I C21 O20 SING N N 10 
A6I C21 C22 SING N N 11 
A6I C22 C27 DOUB Y N 12 
A6I C22 C23 SING Y N 13 
A6I C24 C25 SING Y N 14 
A6I C24 C23 DOUB Y N 15 
A6I C26 C27 SING Y N 16 
A6I C26 C25 DOUB Y N 17 
A6I C02 N34 SING N N 18 
A6I C02 C03 SING N N 19 
A6I C02 O01 DOUB N N 20 
A6I C03 C04 DOUB Y N 21 
A6I C03 C33 SING Y N 22 
A6I C04 C05 SING Y N 23 
A6I C05 C06 DOUB Y N 24 
A6I C06 C07 SING N N 25 
A6I C06 C32 SING Y N 26 
A6I C07 N08 SING N N 27 
A6I C09 O31 DOUB N N 28 
A6I C09 N08 SING N N 29 
A6I C12 O29 DOUB N N 30 
A6I C12 N11 SING N N 31 
A6I C19 O20 SING N N 32 
A6I C19 O28 DOUB N N 33 
A6I C19 N18 SING N N 34 
A6I C32 C33 DOUB Y N 35 
A6I N34 O35 SING N N 36 
A6I C10 H1  SING N N 37 
A6I C13 H2  SING N N 38 
A6I C15 H3  SING N N 39 
A6I C17 H4  SING N N 40 
A6I C17 H5  SING N N 41 
A6I C17 H6  SING N N 42 
A6I C21 H7  SING N N 43 
A6I C21 H8  SING N N 44 
A6I C24 H9  SING N N 45 
A6I C26 H10 SING N N 46 
A6I C04 H11 SING N N 47 
A6I C05 H12 SING N N 48 
A6I C07 H13 SING N N 49 
A6I C07 H14 SING N N 50 
A6I C14 H15 SING N N 51 
A6I C14 H16 SING N N 52 
A6I C16 H17 SING N N 53 
A6I C16 H18 SING N N 54 
A6I C16 H19 SING N N 55 
A6I C23 H20 SING N N 56 
A6I C25 H21 SING N N 57 
A6I C27 H22 SING N N 58 
A6I C30 H23 SING N N 59 
A6I C30 H24 SING N N 60 
A6I C30 H25 SING N N 61 
A6I C32 H26 SING N N 62 
A6I C33 H27 SING N N 63 
A6I N08 H28 SING N N 64 
A6I N11 H29 SING N N 65 
A6I N18 H30 SING N N 66 
A6I N34 H31 SING N N 67 
A6I O35 H32 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 
A6I InChI            InChI                1.06  "InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1" 
A6I InChIKey         InChI                1.06  YPOCKHLJSRDPHY-UWJYYQICSA-N                                                                                                                                                                                       
A6I SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2ccc(cc2)C(=O)NO"                                                                                                                                            
A6I SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2ccc(cc2)C(=O)NO"                                                                                                                                               
A6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2"                                                                                                                                            
A6I SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(C)C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)OCc2ccccc2"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A6I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-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 
A6I "Create component"  2019-08-02 RCSB 
A6I "Initial release"   2020-02-05 RCSB 
A6I "Modify descriptor" 2022-08-22 RCSB 
# 
