data_0QG # _chem_comp.id 0QG _chem_comp.name 3-methyl-L-valyl-L-prolyl-L-isoleucine _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H31 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2011-07-13 _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 341.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0QG _chem_comp.pdbx_model_coordinates_details "not provided" _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 2AJB _chem_comp.pdbx_subcomponent_list "TBG PRO ILE" _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 0QG N N1 N 0 1 N N N -6.099 19.495 7.228 4.639 1.043 -1.564 N TBG 1 0QG CA C1 C 0 1 N N S -6.832 19.880 6.027 3.902 0.299 -0.534 CA TBG 2 0QG CB C2 C 0 1 N N N -6.392 21.306 5.606 3.834 1.133 0.747 CB TBG 3 0QG CG1 C3 C 0 1 N N N -4.889 21.483 5.316 3.015 2.399 0.489 CG1 TBG 4 0QG CG2 C4 C 0 1 N N N -6.808 22.297 6.710 3.170 0.313 1.855 CG2 TBG 5 0QG CG3 C5 C 0 1 N N N -7.215 21.588 4.329 5.250 1.521 1.179 CG3 TBG 6 0QG C C6 C 0 1 N N N -6.546 18.879 4.900 2.505 0.015 -1.022 C TBG 7 0QG O O1 O 0 1 N N N -5.410 18.498 4.683 1.941 0.811 -1.742 O TBG 8 0QG N1 N2 N 0 1 N N N -7.590 18.436 4.184 1.884 -1.125 -0.660 N PRO 9 0QG CA1 C7 C 0 1 N N S -7.444 17.473 3.080 0.496 -1.485 -0.986 CA PRO 10 0QG C1 C8 C 0 1 N N N -6.969 18.045 1.704 -0.447 -0.455 -0.422 C PRO 11 0QG O1 O3 O 0 1 N N N -7.833 18.856 1.280 -0.011 0.494 0.195 O PRO 12 0QG CB1 C9 C 0 1 N N N -8.831 16.833 2.999 0.217 -2.860 -0.343 CB PRO 13 0QG CG C10 C 0 1 N N N -9.730 17.944 3.429 1.279 -2.939 0.785 CG PRO 14 0QG CD C11 C 0 1 N N N -8.996 18.521 4.610 2.484 -2.219 0.124 CD PRO 15 0QG N2 N3 N 0 1 N N N -5.685 18.734 1.878 -1.776 -0.587 -0.604 N ILE 16 0QG CA2 C12 C 0 1 N N S -5.168 19.630 0.839 -2.694 0.415 -0.055 CA ILE 17 0QG C2 C13 C 0 1 N N N -3.664 19.432 0.652 -3.003 0.081 1.381 C ILE 18 0QG O2 O5 O 0 1 N N N -2.950 19.330 1.672 -2.507 -0.894 1.895 O ILE 19 0QG CB2 C14 C 0 1 N N S -5.447 21.116 1.171 -3.990 0.419 -0.868 CB ILE 20 0QG CG11 C15 C 0 0 N N N -5.368 21.960 -0.101 -4.897 1.548 -0.376 CG1 ILE 21 0QG CG21 C16 C 0 0 N N N -4.440 21.630 2.187 -4.705 -0.922 -0.694 CG2 ILE 22 0QG CD1 C17 C 0 1 N N N -5.671 23.429 0.120 -6.137 1.632 -1.268 CD1 ILE 23 0QG OXT O6 O 0 1 N Y N -3.219 19.380 -0.514 -3.828 0.867 2.091 OXT ILE 24 0QG H H1 H 0 1 N N N -5.127 19.407 7.012 4.754 0.488 -2.398 H TBG 25 0QG H2 H2 H 0 1 N N N -6.222 20.195 7.932 4.184 1.919 -1.772 H2 TBG 26 0QG HA H3 H 0 1 N N N -7.913 19.876 6.230 4.414 -0.641 -0.328 HA TBG 27 0QG HG11 H4 H 0 0 N N N -4.727 21.525 4.229 2.007 2.123 0.181 HG11 TBG 28 0QG HG12 H5 H 0 0 N N N -4.535 22.417 5.776 2.967 2.994 1.401 HG12 TBG 29 0QG HG13 H6 H 0 0 N N N -4.332 20.633 5.737 3.489 2.984 -0.300 HG13 TBG 30 0QG HG21 H7 H 0 0 N N N -6.907 21.762 7.666 3.778 -0.564 2.072 HG21 TBG 31 0QG HG22 H8 H 0 0 N N N -6.042 23.081 6.807 3.078 0.924 2.754 HG22 TBG 32 0QG HG23 H9 H 0 0 N N N -7.772 22.756 6.446 2.179 -0.003 1.528 HG23 TBG 33 0QG HG31 H10 H 0 0 N N N -8.282 21.655 4.587 5.723 2.105 0.390 HG31 TBG 34 0QG HG32 H11 H 0 0 N N N -6.886 22.538 3.883 5.201 2.115 2.092 HG32 TBG 35 0QG HG33 H12 H 0 0 N N N -7.063 20.772 3.608 5.833 0.619 1.363 HG33 TBG 36 0QG HA1 H15 H 0 1 N N N -6.624 16.771 3.293 0.374 -1.548 -2.068 HA PRO 37 0QG HB2 H16 H 0 1 N N N -9.064 16.490 1.980 -0.790 -2.894 0.072 HB2 PRO 38 0QG HB3 H17 H 0 1 N N N -8.929 15.930 3.620 0.363 -3.662 -1.068 HB3 PRO 39 0QG HG2 H18 H 0 1 N N N -9.871 18.688 2.631 0.943 -2.408 1.676 HG2 PRO 40 0QG HG3 H19 H 0 1 N N N -10.749 17.610 3.671 1.525 -3.975 1.018 HG3 PRO 41 0QG HD2 H20 H 0 1 N N N -9.181 17.945 5.529 3.025 -2.903 -0.530 HD2 PRO 42 0QG HD3 H21 H 0 1 N N N -9.313 19.543 4.863 3.151 -1.818 0.888 HD3 PRO 43 0QG H1 H23 H 0 1 N N N -5.157 18.591 2.715 -2.125 -1.345 -1.097 H ILE 44 0QG HA2 H25 H 0 1 N N N -5.693 19.375 -0.093 -2.229 1.400 -0.108 HA ILE 45 0QG HB H26 H 0 1 N N N -6.458 21.195 1.598 -3.757 0.573 -1.922 HB ILE 46 0QG HG14 H27 H 0 0 N N N -4.347 21.879 -0.501 -5.202 1.348 0.651 HG12 ILE 47 0QG HG15 H28 H 0 0 N N N -6.131 21.573 -0.793 -4.356 2.493 -0.417 HG13 ILE 48 0QG HG24 H29 H 0 0 N N N -3.460 21.754 1.702 -5.628 -0.920 -1.273 HG21 ILE 49 0QG HG25 H30 H 0 0 N N N -4.779 22.599 2.581 -4.058 -1.727 -1.045 HG22 ILE 50 0QG HG26 H31 H 0 0 N N N -4.352 20.908 3.013 -4.937 -1.076 0.360 HG23 ILE 51 0QG HD11 H32 H 0 0 N N N -5.744 23.631 1.199 -6.784 2.436 -0.918 HD11 ILE 52 0QG HD12 H33 H 0 0 N N N -4.864 24.039 -0.313 -5.833 1.832 -2.296 HD12 ILE 53 0QG HD13 H34 H 0 0 N N N -6.624 23.684 -0.366 -6.679 0.687 -1.227 HD13 ILE 54 0QG HXT H35 H 0 1 N Y N -2.278 19.254 -0.489 -3.996 0.612 3.008 HXT ILE 55 # 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 0QG N CA SING N N 1 0QG N H SING N N 2 0QG N H2 SING N N 3 0QG CA CB SING N N 4 0QG CA C SING N N 5 0QG CA HA SING N N 6 0QG CB CG1 SING N N 7 0QG CB CG2 SING N N 8 0QG CB CG3 SING N N 9 0QG CG1 HG11 SING N N 10 0QG CG1 HG12 SING N N 11 0QG CG1 HG13 SING N N 12 0QG CG2 HG21 SING N N 13 0QG CG2 HG22 SING N N 14 0QG CG2 HG23 SING N N 15 0QG CG3 HG31 SING N N 16 0QG CG3 HG32 SING N N 17 0QG CG3 HG33 SING N N 18 0QG C O DOUB N N 19 0QG N1 CA1 SING N N 20 0QG N1 CD SING N N 21 0QG CA1 C1 SING N N 22 0QG CA1 CB1 SING N N 23 0QG CA1 HA1 SING N N 24 0QG C1 O1 DOUB N N 25 0QG CB1 CG SING N N 26 0QG CB1 HB2 SING N N 27 0QG CB1 HB3 SING N N 28 0QG CG CD SING N N 29 0QG CG HG2 SING N N 30 0QG CG HG3 SING N N 31 0QG CD HD2 SING N N 32 0QG CD HD3 SING N N 33 0QG N2 CA2 SING N N 34 0QG N2 H1 SING N N 35 0QG CA2 C2 SING N N 36 0QG CA2 CB2 SING N N 37 0QG CA2 HA2 SING N N 38 0QG C2 O2 DOUB N N 39 0QG C2 OXT SING N N 40 0QG CB2 CG11 SING N N 41 0QG CB2 CG21 SING N N 42 0QG CB2 HB SING N N 43 0QG CG11 CD1 SING N N 44 0QG CG11 HG14 SING N N 45 0QG CG11 HG15 SING N N 46 0QG CG21 HG24 SING N N 47 0QG CG21 HG25 SING N N 48 0QG CG21 HG26 SING N N 49 0QG CD1 HD11 SING N N 50 0QG CD1 HD12 SING N N 51 0QG CD1 HD13 SING N N 52 0QG OXT HXT SING N N 53 0QG C N1 SING N N 54 0QG C1 N2 SING N N 55 # 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 0QG SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)C(C)CC)C1N(C(=O)C(N)C(C)(C)C)CCC1" 0QG SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)C(O)=O" 0QG SMILES CACTVS 3.341 "CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](N)C(C)(C)C)C(O)=O" 0QG InChI InChI 1.03 "InChI=1S/C17H31N3O4/c1-6-10(2)12(16(23)24)19-14(21)11-8-7-9-20(11)15(22)13(18)17(3,4)5/h10-13H,6-9,18H2,1-5H3,(H,19,21)(H,23,24)/t10-,11-,12-,13+/m0/s1" 0QG InChIKey InChI 1.03 SQVUEHPVMOLXQG-ZDEQEGDKSA-N # 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 0QG "SYSTEMATIC NAME" ACDLabs 10.04 3-methyl-L-valyl-L-prolyl-L-isoleucine 0QG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoic 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 0QG "Create component" 2008-09-14 RCSB 0QG "Modify descriptor" 2011-06-04 RCSB #