data_K36 # _chem_comp.id K36 _chem_comp.name "(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H31 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GC376 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-22 _chem_comp.pdbx_modified_date 2020-05-12 _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 485.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K36 _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 3UR9 _chem_comp.pdbx_subcomponent_list "PHQ LEU 04F" _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 K36 C7 C7 C 0 1 N N N -23.018 -20.678 36.180 5.319 0.339 -0.815 C7 PHQ 1 K36 O8 O8 O 0 1 N N N -22.329 -21.592 35.326 4.210 -0.168 -0.027 O8 PHQ 2 K36 C9 C9 C 0 1 N N N -21.243 -21.116 34.504 2.987 -0.116 -0.588 C9 PHQ 3 K36 O10 O10 O 0 1 N N N -21.103 -19.899 34.360 2.850 0.342 -1.705 O10 PHQ 4 K36 C1 C1 C 0 1 Y N N ? ? ? 6.598 0.199 -0.030 C1 PHQ 5 K36 C2 C2 C 0 1 Y N N ? ? ? 7.352 -0.955 -0.137 C2 PHQ 6 K36 C3 C3 C 0 1 Y N N ? ? ? 8.525 -1.083 0.582 C3 PHQ 7 K36 C4 C4 C 0 1 Y N N ? ? ? 8.945 -0.058 1.409 C4 PHQ 8 K36 C5 C5 C 0 1 Y N N ? ? ? 8.191 1.097 1.515 C5 PHQ 9 K36 C6 C6 C 0 1 Y N N ? ? ? 7.020 1.227 0.792 C6 PHQ 10 K36 N11 N11 N 0 1 N N N -20.424 -22.046 33.922 1.914 -0.570 0.090 N LEU 11 K36 C12 C12 C 0 1 N N S -19.269 -21.633 33.105 0.571 -0.413 -0.473 CA LEU 12 K36 C17 C17 C 0 1 N N N -19.746 -21.013 31.826 -0.433 -0.306 0.645 C LEU 13 K36 O18 O18 O 0 1 N N N -20.735 -21.452 31.246 -0.112 -0.594 1.779 O LEU 14 K36 C13 C13 C 0 1 N N N -18.392 -22.818 32.703 0.238 -1.627 -1.343 CB LEU 15 K36 C14 C14 C 0 1 N N N -17.830 -23.560 33.906 -1.066 -1.367 -2.102 CG LEU 16 K36 C15 C15 C 0 1 N N N -17.183 -24.851 33.422 -0.854 -0.232 -3.106 CD1 LEU 17 K36 C16 C16 C 0 1 N N N -16.819 -22.722 34.661 -1.483 -2.637 -2.847 CD2 LEU 18 K36 N19 N19 N 0 1 N N N -19.037 -19.927 31.324 -1.688 0.111 0.386 N19 04F 19 K36 C20 C20 C 0 1 N N S -19.446 -19.211 30.116 -2.625 0.345 1.488 C20 04F 20 K36 C21 C21 C 0 1 N N S -18.249 -19.027 29.166 -3.299 -0.973 1.874 C21 04F 21 K36 O22 O22 O 0 1 N N N -17.814 -20.286 28.645 -4.295 -0.725 2.868 O22 04F 22 K36 C24 C24 C 0 1 N N N -20.019 -17.842 30.427 -3.689 1.353 1.048 C24 04F 23 K36 C25 C25 C 0 1 N N S -21.212 -17.905 31.367 -3.029 2.707 0.782 C25 04F 24 K36 C26 C26 C 0 1 N N N -22.415 -18.623 30.740 -4.090 3.753 0.364 C26 04F 25 K36 C27 C27 C 0 1 N N N -23.628 -17.836 31.229 -4.037 3.657 -1.177 C27 04F 26 K36 N28 N28 N 0 1 N N N -23.160 -16.485 31.625 -2.691 3.164 -1.492 N28 04F 27 K36 C29 C29 C 0 1 N N N -21.783 -16.549 31.574 -2.104 2.621 -0.412 C29 04F 28 K36 O30 O30 O 0 1 N N N -21.107 -15.543 31.697 -0.994 2.132 -0.396 O30 04F 29 K36 S1 S1 S 0 1 N Y N ? ? ? -4.076 -1.706 0.409 S1 04F 30 K36 O1 O1 O 0 1 N Y N ? ? ? -5.109 -0.862 -0.083 O1 04F 31 K36 O2 O2 O 0 1 N Y N ? ? ? -3.090 -2.242 -0.463 O2 04F 32 K36 O3 O3 O 0 1 N Y N ? ? ? -4.811 -2.928 0.940 O3 04F 33 K36 H1 H1 H 0 1 N N N -24.118 -20.677 36.183 5.397 -0.230 -1.741 H1 PHQ 34 K36 H2 H2 H 0 1 N N N -22.649 -20.524 37.205 5.148 1.390 -1.047 H2 PHQ 35 K36 H3 H3 H 0 1 N N N ? ? ? 7.024 -1.756 -0.783 H3 PHQ 36 K36 H18 H18 H 0 1 N N N ? ? ? 9.113 -1.985 0.499 H18 PHQ 37 K36 H28 H28 H 0 1 N N N ? ? ? 9.861 -0.158 1.971 H28 PHQ 38 K36 H29 H29 H 0 1 N N N ? ? ? 8.519 1.898 2.161 H29 PHQ 39 K36 H30 H30 H 0 1 N N N ? ? ? 6.432 2.129 0.875 H30 PHQ 40 K36 H4 H4 H 0 1 N N N -20.612 -23.019 34.053 2.032 -1.002 0.951 H LEU 41 K36 H5 H5 H 0 1 N N N -18.659 -20.906 33.661 0.536 0.491 -1.081 HA LEU 42 K36 H6 H6 H 0 1 N N N -18.996 -23.518 32.107 1.045 -1.796 -2.056 HB2 LEU 43 K36 H7 H7 H 0 1 N N N -17.554 -22.447 32.094 0.121 -2.506 -0.711 HB3 LEU 44 K36 H8 H8 H 0 1 N N N -18.658 -23.813 34.584 -1.847 -1.087 -1.396 HG LEU 45 K36 H9 H9 H 0 1 N N N -16.771 -25.400 34.282 -1.802 0.007 -3.588 HD11 LEU 46 K36 H10 H10 H 0 1 N N N -17.938 -25.472 32.918 -0.480 0.649 -2.585 HD12 LEU 47 K36 H11 H11 H 0 1 N N N -16.373 -24.613 32.717 -0.131 -0.544 -3.859 HD13 LEU 48 K36 H12 H12 H 0 1 N N N -16.438 -23.293 35.521 -1.633 -3.445 -2.132 HD21 LEU 49 K36 H13 H13 H 0 1 N N N -15.984 -22.465 33.993 -2.411 -2.452 -3.388 HD22 LEU 50 K36 H14 H14 H 0 1 N N N -17.301 -21.800 35.018 -0.701 -2.917 -3.553 HD23 LEU 51 K36 H15 H15 H 0 1 N N N -18.216 -19.624 31.808 -1.972 0.255 -0.530 H15 04F 52 K36 H16 H16 H 0 1 N N N -20.213 -19.798 29.591 -2.083 0.742 2.347 H16 04F 53 K36 H17 H17 H 0 1 N N N -17.442 -18.754 29.862 -2.552 -1.660 2.272 H17 04F 54 K36 H19 H19 H 0 1 N N N -17.076 -20.150 28.062 -4.993 -0.120 2.583 H19 04F 55 K36 H20 H20 H 0 1 N N N -19.234 -17.230 30.895 -4.170 0.998 0.137 H20 04F 56 K36 H21 H21 H 0 1 N N N -20.338 -17.372 29.485 -4.435 1.460 1.835 H21 04F 57 K36 H22 H22 H 0 1 N N N -20.934 -18.374 32.323 -2.484 3.045 1.663 H22 04F 58 K36 H23 H23 H 0 1 N N N -22.466 -19.667 31.082 -5.076 3.478 0.738 H23 04F 59 K36 H24 H24 H 0 1 N N N -22.353 -18.599 29.642 -3.809 4.750 0.703 H24 04F 60 K36 H25 H25 H 0 1 N N N -24.371 -17.753 30.422 -4.790 2.955 -1.537 H25 04F 61 K36 H26 H26 H 0 1 N N N -24.080 -18.344 32.093 -4.193 4.640 -1.621 H26 04F 62 K36 H27 H27 H 0 1 N N N -23.722 -15.697 31.875 -2.278 3.222 -2.368 H27 04F 63 K36 H31 H31 H 0 1 N Y N ? ? ? -5.282 -3.430 0.261 H31 04F 64 # 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 K36 O22 C21 SING N N 1 K36 C21 C20 SING N N 2 K36 C20 C24 SING N N 3 K36 C20 N19 SING N N 4 K36 C24 C25 SING N N 5 K36 C26 C27 SING N N 6 K36 C26 C25 SING N N 7 K36 C27 N28 SING N N 8 K36 O18 C17 DOUB N N 9 K36 N19 C17 SING N N 10 K36 C25 C29 SING N N 11 K36 C29 N28 SING N N 12 K36 C29 O30 DOUB N N 13 K36 C17 C12 SING N N 14 K36 C13 C12 SING N N 15 K36 C13 C14 SING N N 16 K36 C12 N11 SING N N 17 K36 C15 C14 SING N N 18 K36 C14 C16 SING N N 19 K36 N11 C9 SING N N 20 K36 O10 C9 DOUB N N 21 K36 C9 O8 SING N N 22 K36 O8 C7 SING N N 23 K36 C7 H1 SING N N 24 K36 C7 H2 SING N N 25 K36 N11 H4 SING N N 26 K36 C12 H5 SING N N 27 K36 C13 H6 SING N N 28 K36 C13 H7 SING N N 29 K36 C14 H8 SING N N 30 K36 C15 H9 SING N N 31 K36 C15 H10 SING N N 32 K36 C15 H11 SING N N 33 K36 C16 H12 SING N N 34 K36 C16 H13 SING N N 35 K36 C16 H14 SING N N 36 K36 N19 H15 SING N N 37 K36 C20 H16 SING N N 38 K36 C21 H17 SING N N 39 K36 O22 H19 SING N N 40 K36 C24 H20 SING N N 41 K36 C24 H21 SING N N 42 K36 C25 H22 SING N N 43 K36 C26 H23 SING N N 44 K36 C26 H24 SING N N 45 K36 C27 H25 SING N N 46 K36 C27 H26 SING N N 47 K36 N28 H27 SING N N 48 K36 C7 C1 SING N N 49 K36 C1 C2 SING Y N 50 K36 C2 C3 DOUB Y N 51 K36 C3 C4 SING Y N 52 K36 C4 C5 DOUB Y N 53 K36 C5 C6 SING Y N 54 K36 C6 C1 DOUB Y N 55 K36 C21 S1 SING N N 56 K36 S1 O1 DOUB N N 57 K36 S1 O2 DOUB N N 58 K36 S1 O3 SING N N 59 K36 C2 H3 SING N N 60 K36 C3 H18 SING N N 61 K36 C4 H28 SING N N 62 K36 C5 H29 SING N N 63 K36 C6 H30 SING N N 64 K36 O3 H31 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 K36 SMILES ACDLabs 12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC(C)C" K36 InChI InChI 1.03 "InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20?/m0/s1" K36 InChIKey InChI 1.03 BSPZFJDYQHDZNR-HTCLRFROSA-N K36 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O" K36 SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O" K36 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCc2ccccc2" K36 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2" # 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 K36 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" K36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-3-[(3S)-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 K36 "Create component" 2011-11-22 RCSB K36 "Modify formula" 2012-01-06 RCSB K36 "Other modification" 2012-01-09 RCSB K36 "Modify subcomponent list" 2012-06-20 RCSB K36 "Modify component comp_id" 2012-06-21 RCSB K36 "Initial release" 2012-08-31 RCSB K36 "Modify synonyms" 2020-05-11 RCSB K36 "Modify synonyms" 2020-05-12 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K36 _pdbx_chem_comp_synonyms.name GC376 _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #