data_01S # _chem_comp.id 01S _chem_comp.name "N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-12 _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 302.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01S _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 1JAQ _chem_comp.pdbx_subcomponent_list "HMI ALA GLY NH2" _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 01S N N1 N 0 1 N N N 25.583 60.080 53.721 4.014 -1.829 1.015 N HMI 1 01S OH O1 O 0 1 N N N 24.719 59.081 54.160 4.533 -3.139 0.878 OH HMI 2 01S C1 C1 C 0 1 N N N 26.843 59.771 53.490 3.277 -1.289 0.024 C1 HMI 3 01S O1 O2 O 0 1 N N N 27.255 58.647 53.667 3.135 -1.888 -1.021 O1 HMI 4 01S CA C2 C 0 1 N N R 27.771 60.891 52.984 2.629 0.058 0.215 CA HMI 5 01S CB C3 C 0 1 N N N 29.001 60.947 53.859 3.546 1.148 -0.343 CB HMI 6 01S CG C4 C 0 1 N N N 28.946 61.984 54.984 2.940 2.522 -0.050 CG HMI 7 01S CD1 C5 C 0 1 N N N 29.266 63.387 54.451 2.942 2.769 1.460 CD1 HMI 8 01S CD2 C6 C 0 1 N N N 27.573 61.958 55.715 3.771 3.604 -0.744 CD2 HMI 9 01S C C7 C 0 1 N N N 28.199 60.603 51.554 1.311 0.089 -0.515 C HMI 10 01S O O3 O 0 1 N N N 27.986 61.407 50.641 1.273 0.398 -1.687 O HMI 11 01S N1 N2 N 0 1 N N N 28.856 59.473 51.355 0.173 -0.228 0.135 N ALA 12 01S CA1 C8 C 0 1 N N R 29.325 59.154 50.027 -1.093 -0.305 -0.598 CA ALA 13 01S C2 C9 C 0 1 N N N 28.242 58.410 49.224 -2.238 -0.059 0.349 C ALA 14 01S O2 O5 O 0 1 N N N 28.469 58.028 48.074 -2.019 0.160 1.522 O ALA 15 01S CB1 C10 C 0 1 N N N 30.614 58.385 50.103 -1.236 -1.694 -1.222 CB ALA 16 01S N2 N3 N 0 1 N N N 27.130 58.102 49.910 -3.507 -0.082 -0.106 N GLY 17 01S CA2 C11 C 0 1 N N N 25.943 57.518 49.308 -4.620 0.157 0.815 CA GLY 18 01S C3 C12 C 0 1 N N N 25.937 56.117 48.829 -5.922 0.078 0.060 C GLY 19 01S O3 O7 O 0 1 N N N 25.168 55.836 47.908 -5.920 -0.156 -1.130 O GLY 20 01S N3 N4 N 0 1 N N N 26.392 55.206 49.678 -7.089 0.266 0.708 N NH2 21 01S HN H1 H 0 1 N N N 25.254 61.014 53.584 4.184 -1.322 1.824 HN HMI 22 01S HOH H2 H 0 1 N N N 24.522 58.493 53.440 5.048 -3.440 1.640 HOH HMI 23 01S HA H3 H 0 1 N N N 27.233 61.850 53.020 2.460 0.233 1.277 HA HMI 24 01S HB1 H4 H 0 1 N N N 29.127 59.957 54.322 4.526 1.075 0.129 HB1 HMI 25 01S HB2 H5 H 0 1 N N N 29.835 61.241 53.205 3.651 1.019 -1.420 HB2 HMI 26 01S HG H6 H 0 1 N N N 29.716 61.718 55.723 1.917 2.555 -0.423 HG HMI 27 01S HD11 H7 H 0 0 N N N 29.343 64.091 55.293 2.523 3.754 1.667 HD11 HMI 28 01S HD12 H8 H 0 0 N N N 30.221 63.363 53.905 2.338 2.007 1.953 HD12 HMI 29 01S HD13 H9 H 0 0 N N N 28.464 63.713 53.773 3.964 2.722 1.835 HD13 HMI 30 01S HD21 H10 H 0 0 N N N 27.736 61.952 56.803 3.770 3.428 -1.820 HD21 HMI 31 01S HD22 H11 H 0 0 N N N 26.993 62.850 55.437 3.339 4.583 -0.536 HD22 HMI 32 01S HD23 H12 H 0 0 N N N 27.019 61.054 55.423 4.794 3.571 -0.372 HD23 HMI 33 01S H H14 H 0 1 N N N 29.026 58.846 52.115 0.192 -0.404 1.089 H ALA 34 01S HA1 H16 H 0 1 N N N 29.531 60.089 49.485 -1.103 0.450 -1.385 HA ALA 35 01S HB11 H17 H 0 0 N N N 30.990 58.197 49.086 -2.178 -1.752 -1.768 HB1 ALA 36 01S HB21 H18 H 0 0 N N N 31.357 58.969 50.666 -0.408 -1.872 -1.908 HB2 ALA 37 01S HB3 H19 H 0 1 N N N 30.439 57.426 50.612 -1.226 -2.449 -0.436 HB3 ALA 38 01S H1 H21 H 0 1 N N N 27.118 58.285 50.893 -3.682 -0.256 -1.044 H GLY 39 01S HA2 H23 H 0 1 N N N 25.160 57.573 50.078 -4.610 -0.597 1.601 HA2 GLY 40 01S HA3 H24 H 0 1 N N N 25.825 58.097 48.380 -4.518 1.147 1.259 HA3 GLY 41 01S HN1 H26 H 0 1 N N N 26.824 55.643 50.467 -7.091 0.453 1.660 HN1 NH2 42 01S HN2 H27 H 0 1 N N N 26.314 54.218 49.547 -7.927 0.215 0.222 HN2 NH2 43 # 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 01S N OH SING N N 1 01S N C1 SING N N 2 01S N HN SING N N 3 01S OH HOH SING N N 4 01S C1 O1 DOUB N N 5 01S C1 CA SING N N 6 01S CA CB SING N N 7 01S CA C SING N N 8 01S CA HA SING N N 9 01S CB CG SING N N 10 01S CB HB1 SING N N 11 01S CB HB2 SING N N 12 01S CG CD1 SING N N 13 01S CG CD2 SING N N 14 01S CG HG SING N N 15 01S CD1 HD11 SING N N 16 01S CD1 HD12 SING N N 17 01S CD1 HD13 SING N N 18 01S CD2 HD21 SING N N 19 01S CD2 HD22 SING N N 20 01S CD2 HD23 SING N N 21 01S C O DOUB N N 22 01S N1 CA1 SING N N 23 01S N1 H SING N N 24 01S CA1 C2 SING N N 25 01S CA1 CB1 SING N N 26 01S CA1 HA1 SING N N 27 01S C2 O2 DOUB N N 28 01S CB1 HB11 SING N N 29 01S CB1 HB21 SING N N 30 01S CB1 HB3 SING N N 31 01S N2 CA2 SING N N 32 01S N2 H1 SING N N 33 01S CA2 C3 SING N N 34 01S CA2 HA2 SING N N 35 01S CA2 HA3 SING N N 36 01S C3 O3 DOUB N N 37 01S N3 HN1 SING N N 38 01S N3 HN2 SING N N 39 01S C N1 SING N N 40 01S C2 N2 SING N N 41 01S C3 N3 SING N N 42 # 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 01S SMILES ACDLabs 10.04 "O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C" 01S SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O" 01S SMILES CACTVS 3.352 "CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O" 01S InChI InChI 1.03 "InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1" 01S InChIKey InChI 1.03 FGSNBBSHVNLDMX-YUMQZZPRSA-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 01S "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide" 01S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 01S "Create component" 2008-12-12 RCSB 01S "Modify descriptor" 2011-06-04 RCSB #