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 #