data_8LB # _chem_comp.id 8LB _chem_comp.name "(2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H35 N4 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-06-16 _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 486.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LB _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 5N31 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8LB C10 C1 C 0 1 N N N 38.268 36.418 -1.230 4.621 -4.167 -1.016 C10 8LB 1 8LB C11 C2 C 0 1 N N N 39.401 35.418 -1.424 3.628 -4.913 -1.909 C11 8LB 2 8LB C12 C3 C 0 1 N N N 38.021 37.665 -5.516 5.119 -0.491 2.302 C12 8LB 3 8LB C13 C4 C 0 1 N N N 34.214 40.269 -6.874 -1.808 2.556 0.479 C13 8LB 4 8LB C14 C5 C 0 1 N N N 33.567 39.929 -9.270 -3.662 0.994 0.727 C14 8LB 5 8LB C15 C6 C 0 1 N N N 32.591 39.959 -11.447 -5.401 -0.592 1.118 C15 8LB 6 8LB C16 C7 C 0 1 Y N N 31.064 39.815 -11.576 -6.687 -1.065 0.490 C16 8LB 7 8LB C19 C8 C 0 1 Y N N 28.297 39.535 -11.790 -9.046 -1.931 -0.662 C19 8LB 8 8LB C20 C9 C 0 1 Y N N 28.989 40.306 -12.716 -9.063 -0.891 0.248 C20 8LB 9 8LB C21 C10 C 0 1 Y N N 30.371 40.449 -12.604 -7.884 -0.458 0.824 C21 8LB 10 8LB O01 O1 O 0 1 N N N 36.265 42.141 -6.615 -0.444 0.274 -0.013 O01 8LB 11 8LB P01 P1 P 0 1 N N N 34.914 41.744 -6.028 -0.415 1.716 -0.344 P01 8LB 12 8LB N01 N1 N 0 1 N N N 35.126 41.233 -4.430 1.036 2.384 0.188 N01 8LB 13 8LB C01 C11 C 0 1 N N S 36.266 41.743 -3.675 2.185 1.652 -0.362 C01 8LB 14 8LB C02 C12 C 0 1 N N N 35.903 41.649 -2.201 3.317 2.635 -0.666 C02 8LB 15 8LB C03 C13 C 0 1 N N N 36.976 42.179 -1.257 2.879 3.589 -1.779 C03 8LB 16 8LB C04 C14 C 0 1 N N N 36.690 41.782 0.188 3.949 4.664 -1.980 C04 8LB 17 8LB C05 C15 C 0 1 N N N 37.147 43.690 -1.362 2.694 2.805 -3.080 C05 8LB 18 8LB C06 C16 C 0 1 N N N 37.498 40.899 -3.938 2.659 0.635 0.643 C06 8LB 19 8LB N02 N2 N 0 1 N N N 37.265 39.532 -4.179 3.710 -0.159 0.354 N02 8LB 20 8LB C07 C17 C 0 1 N N S 38.378 38.645 -4.407 4.172 -1.148 1.331 C07 8LB 21 8LB O02 O2 O 0 1 N N N 36.832 37.630 -5.963 5.381 0.683 2.189 O02 8LB 22 8LB O03 O3 O 0 1 N N N 38.937 36.919 -5.962 5.671 -1.211 3.292 O03 8LB 23 8LB O04 O4 O 0 1 N N N 38.622 41.343 -3.885 2.096 0.529 1.712 O04 8LB 24 8LB O05 O5 O 0 1 N N N 33.924 42.897 -6.152 -0.540 1.904 -1.938 O05 8LB 25 8LB N04 N3 N 0 1 N N N 33.581 40.700 -8.094 -3.071 1.975 0.016 N04 8LB 26 8LB O06 O6 O 0 1 N N N 32.924 40.637 -10.268 -4.822 0.460 0.302 O06 8LB 27 8LB C17 C18 C 0 1 Y N N 30.365 39.066 -10.639 -6.670 -2.101 -0.424 C17 8LB 28 8LB C18 C19 C 0 1 Y N N 28.993 38.922 -10.747 -7.850 -2.534 -1.001 C18 8LB 29 8LB O07 O7 O 0 1 N N N 34.063 38.857 -9.347 -3.147 0.592 1.752 O07 8LB 30 8LB C08 C20 C 0 1 N N N 38.846 37.963 -3.132 4.893 -2.284 0.604 C08 8LB 31 8LB C09 C21 C 0 1 N N N 37.787 37.060 -2.547 3.900 -3.030 -0.289 C09 8LB 32 8LB H1 H1 H 0 1 N N N 38.619 37.217 -0.560 5.042 -4.857 -0.285 H1 8LB 33 8LB H2 H2 H 0 1 N N N 37.418 35.897 -0.765 5.423 -3.755 -1.629 H2 8LB 34 8LB H3 H3 H 0 1 N N N 39.940 35.491 -2.380 2.826 -5.325 -1.296 H3 8LB 35 8LB H4 H4 H 0 1 N N N 40.126 35.356 -0.599 3.208 -4.223 -2.641 H4 8LB 36 8LB H6 H6 H 0 1 N N N 33.472 39.784 -6.222 -1.723 2.429 1.558 H6 8LB 37 8LB H7 H7 H 0 1 N N N 35.020 39.557 -7.105 -1.787 3.618 0.236 H7 8LB 38 8LB H8 H8 H 0 1 N N N 33.048 38.959 -11.430 -5.605 -0.207 2.117 H8 8LB 39 8LB H9 H9 H 0 1 N N N 32.975 40.523 -12.309 -4.702 -1.426 1.186 H9 8LB 40 8LB H10 H10 H 0 1 N N N 27.228 39.411 -11.877 -9.968 -2.269 -1.113 H10 8LB 41 8LB H11 H11 H 0 1 N N N 28.458 40.793 -13.520 -9.998 -0.417 0.509 H11 8LB 42 8LB H12 H12 H 0 1 N N N 30.908 41.055 -13.319 -7.897 0.355 1.536 H12 8LB 43 8LB H13 H13 H 0 1 N N N 34.301 41.491 -3.927 1.088 3.365 -0.043 H13 8LB 44 8LB H14 H14 H 0 1 N N N 36.469 42.791 -3.941 1.887 1.145 -1.280 H14 8LB 45 8LB H15 H15 H 0 1 N N N 34.982 42.227 -2.035 3.552 3.207 0.231 H15 8LB 46 8LB H16 H16 H 0 1 N N N 35.721 40.592 -1.957 4.200 2.083 -0.987 H16 8LB 47 8LB H17 H17 H 0 1 N N N 37.931 41.716 -1.546 1.936 4.062 -1.503 H17 8LB 48 8LB H18 H18 H 0 1 N N N 37.481 42.179 0.841 4.891 4.192 -2.256 H18 8LB 49 8LB H19 H19 H 0 1 N N N 35.718 42.195 0.496 3.636 5.344 -2.773 H19 8LB 50 8LB H20 H20 H 0 1 N N N 36.664 40.685 0.269 4.080 5.223 -1.053 H20 8LB 51 8LB H21 H21 H 0 1 N N N 37.930 44.020 -0.663 3.637 2.332 -3.356 H21 8LB 52 8LB H22 H22 H 0 1 N N N 37.437 43.956 -2.389 1.932 2.039 -2.937 H22 8LB 53 8LB H23 H23 H 0 1 N N N 36.198 44.185 -1.109 2.382 3.484 -3.873 H23 8LB 54 8LB H24 H24 H 0 1 N N N 36.330 39.177 -4.192 4.161 -0.074 -0.501 H24 8LB 55 8LB H25 H25 H 0 1 N N N 39.221 39.249 -4.774 3.316 -1.549 1.874 H25 8LB 56 8LB H26 H26 H 0 1 N N N 38.588 36.365 -6.650 6.272 -0.746 3.890 H26 8LB 57 8LB H27 H27 H 0 1 N N N 34.349 43.636 -6.572 -0.452 2.821 -2.234 H27 8LB 58 8LB H28 H28 H 0 1 N N N 33.129 41.592 -8.105 -3.482 2.296 -0.802 H28 8LB 59 8LB H29 H29 H 0 1 N N N 30.893 38.594 -9.824 -5.735 -2.573 -0.688 H29 8LB 60 8LB H30 H30 H 0 1 N N N 28.457 38.331 -10.019 -7.837 -3.347 -1.712 H30 8LB 61 8LB H31 H31 H 0 1 N N N 39.739 37.362 -3.359 5.695 -1.872 -0.009 H31 8LB 62 8LB H32 H32 H 0 1 N N N 39.102 38.735 -2.391 5.313 -2.975 1.336 H32 8LB 63 8LB H33 H33 H 0 1 N N N 36.881 37.651 -2.348 3.480 -2.340 -1.020 H33 8LB 64 8LB H34 H34 H 0 1 N N N 37.554 36.264 -3.270 3.098 -3.442 0.324 H34 8LB 65 8LB N1 N4 N 0 1 N N N ? ? ? 4.321 -6.004 -2.607 N1 8LB 66 8LB H5 H5 H 0 1 N N N ? ? ? 4.774 -6.623 -1.951 H5 8LB 67 8LB H35 H35 H 0 1 N N N ? ? ? 3.686 -6.512 -3.204 H35 8LB 68 # 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 8LB C20 C21 DOUB Y N 1 8LB C20 C19 SING Y N 2 8LB C21 C16 SING Y N 3 8LB C19 C18 DOUB Y N 4 8LB C16 C15 SING N N 5 8LB C16 C17 DOUB Y N 6 8LB C15 O06 SING N N 7 8LB C18 C17 SING Y N 8 8LB O06 C14 SING N N 9 8LB O07 C14 DOUB N N 10 8LB C14 N04 SING N N 11 8LB N04 C13 SING N N 12 8LB C13 P01 SING N N 13 8LB O01 P01 DOUB N N 14 8LB O05 P01 SING N N 15 8LB P01 N01 SING N N 16 8LB O02 C12 DOUB N N 17 8LB O03 C12 SING N N 18 8LB C12 C07 SING N N 19 8LB N01 C01 SING N N 20 8LB C07 N02 SING N N 21 8LB C07 C08 SING N N 22 8LB N02 C06 SING N N 23 8LB C06 O04 DOUB N N 24 8LB C06 C01 SING N N 25 8LB C01 C02 SING N N 26 8LB C08 C09 SING N N 27 8LB C09 C10 SING N N 28 8LB C02 C03 SING N N 29 8LB C11 C10 SING N N 30 8LB C05 C03 SING N N 31 8LB C03 C04 SING N N 32 8LB C10 H1 SING N N 33 8LB C10 H2 SING N N 34 8LB C11 H3 SING N N 35 8LB C11 H4 SING N N 36 8LB C13 H6 SING N N 37 8LB C13 H7 SING N N 38 8LB C15 H8 SING N N 39 8LB C15 H9 SING N N 40 8LB C19 H10 SING N N 41 8LB C20 H11 SING N N 42 8LB C21 H12 SING N N 43 8LB N01 H13 SING N N 44 8LB C01 H14 SING N N 45 8LB C02 H15 SING N N 46 8LB C02 H16 SING N N 47 8LB C03 H17 SING N N 48 8LB C04 H18 SING N N 49 8LB C04 H19 SING N N 50 8LB C04 H20 SING N N 51 8LB C05 H21 SING N N 52 8LB C05 H22 SING N N 53 8LB C05 H23 SING N N 54 8LB N02 H24 SING N N 55 8LB C07 H25 SING N N 56 8LB O03 H26 SING N N 57 8LB O05 H27 SING N N 58 8LB N04 H28 SING N N 59 8LB C17 H29 SING N N 60 8LB C18 H30 SING N N 61 8LB C08 H31 SING N N 62 8LB C08 H32 SING N N 63 8LB C09 H33 SING N N 64 8LB C09 H34 SING N N 65 8LB C11 N1 SING N N 66 8LB N1 H5 SING N N 67 8LB N1 H35 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 8LB InChI InChI 1.03 "InChI=1S/C21H35N4O7P/c1-15(2)12-18(19(26)24-17(20(27)28)10-6-7-11-22)25-33(30,31)14-23-21(29)32-13-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14,22H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31)/t17-,18-/m0/s1" 8LB InChIKey InChI 1.03 QNYUXDGTIPHQBZ-ROUUACIJSA-N 8LB SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(O)=O" 8LB SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(O)=O" 8LB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O" 8LB SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(CCCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)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 8LB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic 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 8LB "Create component" 2017-02-09 EBI 8LB "Initial release" 2017-06-21 RCSB #