data_0D3 # _chem_comp.id 0D3 _chem_comp.name "N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-17 _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 323.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0D3 _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 1JAO _chem_comp.pdbx_subcomponent_list "BTP 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 0D3 C1 C1 C 0 1 N N N 28.141 59.331 50.410 0.977 0.440 0.550 C1 BTP 1 0D3 O1 O1 O 0 1 N N N 27.938 60.417 49.862 1.072 -0.438 1.382 O1 BTP 2 0D3 C2 C2 C 0 1 N N S 27.055 58.665 51.252 2.219 1.056 -0.040 C2 BTP 3 0D3 C3 C3 C 0 1 N N N 25.822 58.437 50.352 3.456 0.400 0.576 C3 BTP 4 0D3 "C1'" C4 C 0 1 Y N N 25.818 57.113 49.594 3.531 -1.040 0.140 "C1'" BTP 5 0D3 "C2'" C5 C 0 1 Y N N 26.580 56.032 50.017 4.075 -1.363 -1.090 "C2'" BTP 6 0D3 "C3'" C6 C 0 1 Y N N 26.516 54.812 49.374 4.144 -2.684 -1.490 "C3'" BTP 7 0D3 "C4'" C7 C 0 1 Y N N 25.692 54.665 48.297 3.669 -3.683 -0.661 "C4'" BTP 8 0D3 "C5'" C8 C 0 1 Y N N 24.926 55.729 47.847 3.126 -3.361 0.568 "C5'" BTP 9 0D3 "C6'" C9 C 0 1 Y N N 24.997 56.942 48.496 3.061 -2.040 0.971 "C6'" BTP 10 0D3 "C'" C10 C 0 1 N N N 26.786 59.546 52.496 2.235 2.556 0.258 "C'" BTP 11 0D3 "S'" S1 S 0 1 N N N 25.492 58.918 53.632 3.639 3.327 -0.593 "S'" BTP 12 0D3 N N1 N 0 1 N N N 29.300 58.681 50.318 -0.240 0.859 0.150 N ALA 13 0D3 CA C11 C 0 1 N N R 30.408 59.227 49.553 -1.447 0.256 0.720 CA ALA 14 0D3 C C12 C 0 1 N N N 30.474 58.642 48.161 -2.590 0.406 -0.251 C ALA 15 0D3 O O3 O 0 1 N N N 30.240 57.456 47.969 -2.413 0.961 -1.315 O ALA 16 0D3 CB C13 C 0 1 N N N 31.684 59.013 50.274 -1.798 0.960 2.033 CB ALA 17 0D3 N1 N2 N 0 1 N N N 30.888 59.478 47.217 -3.808 -0.078 0.062 N GLY 18 0D3 CA1 C14 C 0 1 N N N 30.950 59.092 45.827 -4.919 0.067 -0.882 CA GLY 19 0D3 C4 C15 C 0 1 N N N 32.172 58.343 45.357 -6.161 -0.554 -0.296 C GLY 20 0D3 O2 O5 O 0 1 N N N 32.781 58.798 44.383 -6.122 -1.067 0.802 O GLY 21 0D3 N2 N3 N 0 1 N N N 32.163 57.038 45.644 -7.314 -0.539 -0.992 N NH2 22 0D3 H2 H2 H 0 1 N N N 27.356 57.678 51.633 2.224 0.900 -1.119 H2 BTP 23 0D3 H31 H3 H 0 1 N N N 24.930 58.457 50.995 4.350 0.928 0.244 H31 BTP 24 0D3 H32 H4 H 0 1 N N N 25.839 59.232 49.592 3.389 0.447 1.663 H32 BTP 25 0D3 "H2'" H5 H 0 1 N N N 27.236 56.148 50.867 4.446 -0.582 -1.737 "H2'" BTP 26 0D3 "H3'" H6 H 0 1 N N N 27.113 53.981 49.721 4.569 -2.936 -2.451 "H3'" BTP 27 0D3 "H4'" H7 H 0 1 N N N 25.636 53.712 47.791 3.722 -4.715 -0.974 "H4'" BTP 28 0D3 "H5'" H8 H 0 1 N N N 24.277 55.608 46.992 2.754 -4.141 1.216 "H5'" BTP 29 0D3 "H6'" H9 H 0 1 N N N 24.403 57.771 48.142 2.640 -1.788 1.933 "H6'" BTP 30 0D3 "H'1" H10 H 0 1 N N N 27.725 59.613 53.066 1.306 3.007 -0.092 "H'1" BTP 31 0D3 "H'2" H11 H 0 1 N N N 26.421 60.512 52.117 2.331 2.712 1.333 "H'2" BTP 32 0D3 "HS'" H12 H 0 1 N N N 25.994 58.769 54.822 3.529 4.622 -0.247 "HS'" BTP 33 0D3 H H13 H 0 1 N N N 29.409 57.803 50.783 -0.316 1.561 -0.515 H ALA 34 0D3 HA H15 H 0 1 N N N 30.238 60.308 49.443 -1.269 -0.802 0.911 HA ALA 35 0D3 HB1 H16 H 0 1 N N N 32.510 58.960 49.550 -2.696 0.511 2.457 HB1 ALA 36 0D3 HB2 H17 H 0 1 N N N 31.858 59.849 50.968 -0.972 0.851 2.735 HB2 ALA 37 0D3 HB3 H18 H 0 1 N N N 31.632 58.071 50.840 -1.976 2.018 1.841 HB3 ALA 38 0D3 H1 H20 H 0 1 N N N 31.165 60.403 47.476 -3.949 -0.523 0.912 H GLY 39 0D3 HA2 H22 H 0 1 N N N 30.086 58.438 45.641 -5.097 1.125 -1.073 HA2 GLY 40 0D3 HA3 H23 H 0 1 N N N 30.971 60.042 45.272 -4.669 -0.434 -1.817 HA3 GLY 41 0D3 HN1 H25 H 0 1 N N N 31.429 56.819 46.287 -7.346 -0.128 -1.871 HN1 NH2 42 0D3 HN2 H26 H 0 1 N N N 32.804 56.370 45.266 -8.114 -0.938 -0.615 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 0D3 C1 O1 DOUB N N 1 0D3 C1 C2 SING N N 2 0D3 C2 C3 SING N N 3 0D3 C2 "C'" SING N N 4 0D3 C2 H2 SING N N 5 0D3 C3 "C1'" SING N N 6 0D3 C3 H31 SING N N 7 0D3 C3 H32 SING N N 8 0D3 "C1'" "C2'" DOUB Y N 9 0D3 "C1'" "C6'" SING Y N 10 0D3 "C2'" "C3'" SING Y N 11 0D3 "C2'" "H2'" SING N N 12 0D3 "C3'" "C4'" DOUB Y N 13 0D3 "C3'" "H3'" SING N N 14 0D3 "C4'" "C5'" SING Y N 15 0D3 "C4'" "H4'" SING N N 16 0D3 "C5'" "C6'" DOUB Y N 17 0D3 "C5'" "H5'" SING N N 18 0D3 "C6'" "H6'" SING N N 19 0D3 "C'" "S'" SING N N 20 0D3 "C'" "H'1" SING N N 21 0D3 "C'" "H'2" SING N N 22 0D3 "S'" "HS'" SING N N 23 0D3 N CA SING N N 24 0D3 N H SING N N 25 0D3 CA C SING N N 26 0D3 CA CB SING N N 27 0D3 CA HA SING N N 28 0D3 C O DOUB N N 29 0D3 CB HB1 SING N N 30 0D3 CB HB2 SING N N 31 0D3 CB HB3 SING N N 32 0D3 N1 CA1 SING N N 33 0D3 N1 H1 SING N N 34 0D3 CA1 C4 SING N N 35 0D3 CA1 HA2 SING N N 36 0D3 CA1 HA3 SING N N 37 0D3 C4 O2 DOUB N N 38 0D3 N2 HN1 SING N N 39 0D3 N2 HN2 SING N N 40 0D3 C1 N SING N N 41 0D3 C N1 SING N N 42 0D3 C4 N2 SING N N 43 # 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 0D3 SMILES ACDLabs 10.04 "O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C" 0D3 SMILES_CANONICAL CACTVS 3.352 "C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O" 0D3 SMILES CACTVS 3.352 "C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O" 0D3 InChI InChI 1.03 "InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1" 0D3 InChIKey InChI 1.03 AUJQAKJLNYFOHT-CMPLNLGQSA-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 0D3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide" 0D3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-2-(phenylmethyl)-3-sulfanyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0D3 "Create component" 2008-12-17 RCSB 0D3 "Modify aromatic_flag" 2011-06-04 RCSB 0D3 "Modify descriptor" 2011-06-04 RCSB #