data_1G1 # _chem_comp.id 1G1 _chem_comp.name "N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C33 H49 N7 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-22 _chem_comp.pdbx_modified_date 2013-01-25 _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 655.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1G1 _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 Y _chem_comp.pdbx_model_coordinates_db_code 4INR _chem_comp.pdbx_subcomponent_list "1G2 LEU LEU 1G3" _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 1G1 C12 C12 C 0 1 N N N 11.699 -138.017 21.124 ? ? ? C12 1G2 1 1G1 O13 O13 O 0 1 N N N 12.333 -138.951 20.646 ? ? ? O13 1G2 2 1G1 C8 C8 C 0 1 N N S 11.870 -137.736 22.593 ? ? ? C8 1G2 3 1G1 N9 N9 N 0 1 N N N 11.450 -138.996 23.173 ? ? ? N9 1G2 4 1G1 N10 N10 N 1 1 N N N 10.353 -139.200 23.597 ? ? ? N10 1G2 5 1G1 N11 N11 N -1 1 N N N 9.239 -139.336 24.001 ? ? ? N11 1G2 6 1G1 C7 C7 C 0 1 N N N 13.336 -137.415 22.994 ? ? ? C7 1G2 7 1G1 C3 C3 C 0 1 Y N N 13.464 -137.209 24.515 ? ? ? C3 1G2 8 1G1 C2 C2 C 0 1 Y N N 13.460 -135.917 25.066 ? ? ? C2 1G2 9 1G1 C1 C1 C 0 1 Y N N 13.582 -135.737 26.452 ? ? ? C1 1G2 10 1G1 C4 C4 C 0 1 Y N N 13.601 -138.318 25.373 ? ? ? C4 1G2 11 1G1 C5 C5 C 0 1 Y N N 13.720 -138.142 26.759 ? ? ? C5 1G2 12 1G1 C6 C6 C 0 1 Y N N 13.712 -136.847 27.298 ? ? ? C6 1G2 13 1G1 N14 N14 N 0 1 N N N 10.858 -137.222 20.419 ? ? ? N LEU 14 1G1 C15 C15 C 0 1 N N S 10.217 -137.706 19.195 ? ? ? CA LEU 15 1G1 C25 C25 C 0 1 N N N 11.171 -137.586 18.045 ? ? ? C LEU 16 1G1 O26 O26 O 0 1 N N N 11.755 -136.521 17.901 ? ? ? O LEU 17 1G1 C16 C16 C 0 1 N N N 8.901 -136.891 18.986 ? ? ? CB LEU 18 1G1 C17 C17 C 0 1 N N N 7.580 -137.718 18.916 ? ? ? CG LEU 19 1G1 C18 C18 C 0 1 N N N 7.150 -138.355 20.278 ? ? ? CD1 LEU 20 1G1 C19 C19 C 0 1 N N N 6.425 -136.783 18.442 ? ? ? CD2 LEU 21 1G1 N27 N27 N 0 1 N N N 11.327 -138.676 17.253 ? ? ? N LEU 22 1G1 C28 C28 C 0 1 N N S 12.111 -138.608 16.028 ? ? ? CA LEU 23 1G1 C33 C33 C 0 1 N N N 11.240 -138.629 14.790 ? ? ? C LEU 24 1G1 O34 O34 O 0 1 N N N 10.058 -138.920 14.907 ? ? ? O LEU 25 1G1 C29 C29 C 0 1 N N N 13.155 -139.759 15.966 ? ? ? CB LEU 26 1G1 C30 C30 C 0 1 N N N 14.353 -139.652 16.967 ? ? ? CG LEU 27 1G1 C31 C31 C 0 1 N N N 15.063 -141.037 17.058 ? ? ? CD1 LEU 28 1G1 C32 C32 C 0 1 N N N 15.415 -138.570 16.592 ? ? ? CD2 LEU 29 1G1 O50 O50 O 0 1 N N N 14.918 -140.582 10.684 ? ? ? O50 1G3 30 1G1 S48 S48 S 0 1 N N N 14.172 -139.976 11.764 ? ? ? S48 1G3 31 1G1 O49 O49 O 0 1 N N N 14.902 -139.468 12.906 ? ? ? O49 1G3 32 1G1 C51 C51 C 0 1 N N N 12.982 -141.184 12.369 ? ? ? C51 1G3 33 1G1 C47 C47 C 0 1 N N N 13.193 -138.624 11.064 ? ? ? C47 1G3 34 1G1 C46 C46 C 0 1 N N N 11.650 -138.800 11.190 ? ? ? C46 1G3 35 1G1 C36 C36 C 0 1 N N S 11.075 -137.989 12.411 ? ? ? C36 1G3 36 1G1 C37 C37 C 0 1 N N N 11.193 -136.476 12.051 ? ? ? C37 1G3 37 1G1 C38 C38 C 0 1 Y N N 10.153 -135.457 12.532 ? ? ? C38 1G3 38 1G1 C43 C43 C 0 1 Y N N 10.413 -134.112 12.219 ? ? ? C43 1G3 39 1G1 C42 C42 C 0 1 Y N N 9.531 -133.105 12.612 ? ? ? C42 1G3 40 1G1 C41 C41 C 0 1 Y N N 8.367 -133.419 13.328 ? ? ? C41 1G3 41 1G1 C44 C44 C 0 1 N N N 7.458 -132.237 13.716 ? ? ? C44 1G3 42 1G1 N45 N45 N 0 1 N N N 6.663 -132.389 14.955 ? ? ? N45 1G3 43 1G1 C40 C40 C 0 1 Y N N 8.104 -134.765 13.642 ? ? ? C40 1G3 44 1G1 C39 C39 C 0 1 Y N N 8.989 -135.783 13.249 ? ? ? C39 1G3 45 1G1 N35 N35 N 0 1 N N N 11.842 -138.318 13.612 ? ? ? N35 1G3 46 1G1 H43 H43 H 0 1 N N N 11.210 -136.913 22.906 ? ? ? H43 1G2 47 1G1 H45 H45 H 0 1 N N N 13.983 -138.251 22.689 ? ? ? H45 1G2 48 1G1 H46 H46 H 0 1 N N N 13.656 -136.497 22.479 ? ? ? H46 1G2 49 1G1 H47 H47 H 0 1 N N N 13.362 -135.058 24.419 ? ? ? H47 1G2 50 1G1 H48 H48 H 0 1 N N N 13.576 -134.740 26.868 ? ? ? H48 1G2 51 1G1 H49 H49 H 0 1 N N N 13.615 -139.315 24.958 ? ? ? H49 1G2 52 1G1 H50 H50 H 0 1 N N N 13.817 -138.999 27.408 ? ? ? H50 1G2 53 1G1 H51 H51 H 0 1 N N N 13.806 -136.705 28.365 ? ? ? H51 1G2 54 1G1 H42 H42 H 0 1 N N N 10.673 -136.293 20.739 ? ? ? H LEU 55 1G1 H32 H32 H 0 1 N N N 9.945 -138.764 19.321 ? ? ? HA LEU 56 1G1 H33 H33 H 0 1 N N N 8.998 -136.334 18.043 ? ? ? HB2 LEU 57 1G1 H34 H34 H 0 1 N N N 8.809 -136.183 19.822 ? ? ? HB3 LEU 58 1G1 H35 H35 H 0 1 N N N 7.707 -138.523 18.177 ? ? ? HG LEU 59 1G1 H39 H39 H 0 1 N N N 7.947 -139.022 20.639 ? ? ? HD11 LEU 60 1G1 H40 H40 H 0 1 N N N 6.976 -137.558 21.016 ? ? ? HD12 LEU 61 1G1 H41 H41 H 0 1 N N N 6.225 -138.933 20.137 ? ? ? HD13 LEU 62 1G1 H36 H36 H 0 1 N N N 5.487 -137.356 18.389 ? ? ? HD21 LEU 63 1G1 H37 H37 H 0 1 N N N 6.308 -135.954 19.156 ? ? ? HD22 LEU 64 1G1 H38 H38 H 0 1 N N N 6.665 -136.379 17.447 ? ? ? HD23 LEU 65 1G1 H31 H31 H 0 1 N N N 10.897 -139.540 17.515 ? ? ? H LEU 66 1G1 H21 H21 H 0 1 N N N 12.671 -137.661 16.026 ? ? ? HA LEU 67 1G1 H22 H22 H 0 1 N N N 12.628 -140.703 16.171 ? ? ? HB2 LEU 68 1G1 H23 H23 H 0 1 N N N 13.569 -139.784 14.947 ? ? ? HB3 LEU 69 1G1 H24 H24 H 0 1 N N N 13.949 -139.407 17.960 ? ? ? HG LEU 70 1G1 H28 H28 H 0 1 N N N 15.907 -140.971 17.760 ? ? ? HD11 LEU 71 1G1 H29 H29 H 0 1 N N N 14.348 -141.793 17.415 ? ? ? HD12 LEU 72 1G1 H30 H30 H 0 1 N N N 15.435 -141.324 16.063 ? ? ? HD13 LEU 73 1G1 H25 H25 H 0 1 N N N 16.216 -138.565 17.346 ? ? ? HD21 LEU 74 1G1 H26 H26 H 0 1 N N N 15.842 -138.802 15.605 ? ? ? HD22 LEU 75 1G1 H27 H27 H 0 1 N N N 14.935 -137.581 16.560 ? ? ? HD23 LEU 76 1G1 H1 H1 H 0 1 N N N 12.401 -140.746 13.193 ? ? ? H1 1G3 77 1G1 H2 H2 H 0 1 N N N 12.302 -141.470 11.553 ? ? ? H2 1G3 78 1G1 H3 H3 H 0 1 N N N 13.516 -142.075 12.731 ? ? ? H3 1G3 79 1G1 H4 H4 H 0 1 N N N 13.441 -138.539 9.996 ? ? ? H4 1G3 80 1G1 H5 H5 H 0 1 N N N 13.475 -137.695 11.581 ? ? ? H5 1G3 81 1G1 H6 H6 H 0 1 N N N 11.173 -138.442 10.266 ? ? ? H6 1G3 82 1G1 H7 H7 H 0 1 N N N 11.422 -139.867 11.330 ? ? ? H7 1G3 83 1G1 H8 H8 H 0 1 N N N 10.014 -138.248 12.547 ? ? ? H8 1G3 84 1G1 H9 H9 H 0 1 N N N 12.164 -136.138 12.443 ? ? ? H9 1G3 85 1G1 H10 H10 H 0 1 N N N 11.201 -136.418 10.953 ? ? ? H10 1G3 86 1G1 H11 H11 H 0 1 N N N 11.306 -133.855 11.668 ? ? ? H11 1G3 87 1G1 H12 H12 H 0 1 N N N 9.746 -132.076 12.363 ? ? ? H12 1G3 88 1G1 H13 H13 H 0 1 N N N 8.098 -131.350 13.837 ? ? ? H13 1G3 89 1G1 H14 H14 H 0 1 N N N 6.755 -132.071 12.887 ? ? ? H14 1G3 90 1G1 H15 H15 H 0 1 N N N 6.116 -131.565 15.104 ? ? ? H15 1G3 91 1G1 H16 H16 H 0 1 N N N 6.058 -133.180 14.867 ? ? ? H16 1G3 92 1G1 H18 H18 H 0 1 N N N 7.210 -135.019 14.192 ? ? ? H18 1G3 93 1G1 H19 H19 H 0 1 N N N 8.776 -136.812 13.497 ? ? ? H19 1G3 94 1G1 H20 H20 H 0 1 N N N 12.841 -138.314 13.565 ? ? ? H20 1G3 95 # # 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 1G1 O50 S48 DOUB N N 1 1G1 C47 C46 SING N N 2 1G1 C47 S48 SING N N 3 1G1 C46 C36 SING N N 4 1G1 S48 C51 SING N N 5 1G1 S48 O49 DOUB N N 6 1G1 C37 C36 SING N N 7 1G1 C37 C38 SING N N 8 1G1 C43 C38 DOUB Y N 9 1G1 C43 C42 SING Y N 10 1G1 C36 N35 SING N N 11 1G1 C38 C39 SING Y N 12 1G1 C42 C41 DOUB Y N 13 1G1 C39 C40 DOUB Y N 14 1G1 C41 C40 SING Y N 15 1G1 C41 C44 SING N N 16 1G1 N35 C33 SING N N 17 1G1 C44 N45 SING N N 18 1G1 C33 O34 DOUB N N 19 1G1 C33 C28 SING N N 20 1G1 C29 C28 SING N N 21 1G1 C29 C30 SING N N 22 1G1 C28 N27 SING N N 23 1G1 C32 C30 SING N N 24 1G1 C30 C31 SING N N 25 1G1 N27 C25 SING N N 26 1G1 O26 C25 DOUB N N 27 1G1 C25 C15 SING N N 28 1G1 C19 C17 SING N N 29 1G1 C17 C16 SING N N 30 1G1 C17 C18 SING N N 31 1G1 C16 C15 SING N N 32 1G1 C15 N14 SING N N 33 1G1 N14 C12 SING N N 34 1G1 O13 C12 DOUB N N 35 1G1 C12 C8 SING N N 36 1G1 C8 C7 SING N N 37 1G1 C8 N9 SING N N 38 1G1 C7 C3 SING N N 39 1G1 N9 N10 DOUB N N 40 1G1 N10 N11 DOUB N N 41 1G1 C3 C2 DOUB Y N 42 1G1 C3 C4 SING Y N 43 1G1 C2 C1 SING Y N 44 1G1 C4 C5 DOUB Y N 45 1G1 C1 C6 DOUB Y N 46 1G1 C5 C6 SING Y N 47 1G1 C51 H1 SING N N 48 1G1 C51 H2 SING N N 49 1G1 C51 H3 SING N N 50 1G1 C47 H4 SING N N 51 1G1 C47 H5 SING N N 52 1G1 C46 H6 SING N N 53 1G1 C46 H7 SING N N 54 1G1 C36 H8 SING N N 55 1G1 C37 H9 SING N N 56 1G1 C37 H10 SING N N 57 1G1 C43 H11 SING N N 58 1G1 C42 H12 SING N N 59 1G1 C44 H13 SING N N 60 1G1 C44 H14 SING N N 61 1G1 N45 H15 SING N N 62 1G1 N45 H16 SING N N 63 1G1 C40 H18 SING N N 64 1G1 C39 H19 SING N N 65 1G1 N35 H20 SING N N 66 1G1 C28 H21 SING N N 67 1G1 C29 H22 SING N N 68 1G1 C29 H23 SING N N 69 1G1 C30 H24 SING N N 70 1G1 C32 H25 SING N N 71 1G1 C32 H26 SING N N 72 1G1 C32 H27 SING N N 73 1G1 C31 H28 SING N N 74 1G1 C31 H29 SING N N 75 1G1 C31 H30 SING N N 76 1G1 N27 H31 SING N N 77 1G1 C15 H32 SING N N 78 1G1 C16 H33 SING N N 79 1G1 C16 H34 SING N N 80 1G1 C17 H35 SING N N 81 1G1 C19 H36 SING N N 82 1G1 C19 H37 SING N N 83 1G1 C19 H38 SING N N 84 1G1 C18 H39 SING N N 85 1G1 C18 H40 SING N N 86 1G1 C18 H41 SING N N 87 1G1 N14 H42 SING N N 88 1G1 C8 H43 SING N N 89 1G1 C7 H45 SING N N 90 1G1 C7 H46 SING N N 91 1G1 C2 H47 SING N N 92 1G1 C1 H48 SING N N 93 1G1 C4 H49 SING N N 94 1G1 C5 H50 SING N N 95 1G1 C6 H51 SING N N 96 # # 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 1G1 InChI InChI 1.03 "InChI=1S/C33H50N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30,35H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1" 1G1 InChIKey InChI 1.03 NBVHKDCONVHHDW-RYTSNQFKSA-N 1G1 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" 1G1 SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc1ccccc1)N=[N]=N)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" 1G1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N]=N" 1G1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N]=N" # _pdbx_chem_comp_identifier.comp_id 1G1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(2S)-N-[(2S)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-[[(2S)-2-[(azanylidene-$l^{4}-azanylidene)amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1G1 "Create component" 2013-01-22 RCSB 1G1 "Initial release" 2013-01-25 RCSB ##