data_BDL # _chem_comp.id BDL _chem_comp.name "N-(biphenyl-4-ylsulfonyl)-D-leucine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 347.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BDL _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 N _chem_comp.pdbx_model_coordinates_db_code 3EHX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BDL O4 O4 O 0 1 N N N -2.047 -1.551 -5.762 -4.827 0.404 0.826 O4 BDL 1 BDL C15 C15 C 0 1 N N N -1.868 -1.968 -4.653 -4.084 -0.516 1.071 C15 BDL 2 BDL O3 O3 O 0 1 N N N -2.871 -2.068 -3.817 -4.389 -1.384 2.049 O3 BDL 3 BDL C17 C17 C 0 1 N N R -0.483 -2.322 -4.256 -2.817 -0.694 0.275 C17 BDL 4 BDL C16 C16 C 0 1 N N N -0.092 -1.577 -2.989 -2.841 -2.055 -0.424 C16 BDL 5 BDL C14 C14 C 0 1 N N N 1.303 -2.045 -2.565 -1.498 -2.296 -1.117 C14 BDL 6 BDL C18 C18 C 0 1 N N N 2.379 -0.959 -2.638 -0.397 -2.431 -0.064 C18 BDL 7 BDL C13 C13 C 0 1 N N N 1.274 -2.623 -1.147 -1.574 -3.581 -1.944 C13 BDL 8 BDL N1 N1 N 0 1 N N N -0.304 -3.724 -4.058 -2.717 0.368 -0.728 N1 BDL 9 BDL S1 S1 S 0 1 N N N -0.634 -5.094 -4.883 -1.849 1.740 -0.398 S1 BDL 10 BDL O1 O1 O 0 1 N N N 0.483 -5.378 -5.760 -1.915 2.547 -1.565 O1 BDL 11 BDL O2 O2 O 0 1 N N N -0.714 -5.923 -3.708 -2.275 2.187 0.882 O2 BDL 12 BDL C7 C7 C 0 1 Y N N -2.019 -5.346 -5.664 -0.163 1.259 -0.220 C7 BDL 13 BDL C5 C5 C 0 1 Y N N -2.079 -5.395 -7.052 0.670 1.244 -1.325 C5 BDL 14 BDL C3 C3 C 0 1 Y N N -3.265 -5.705 -7.702 1.991 0.869 -1.191 C3 BDL 15 BDL C6 C6 C 0 1 Y N N -3.159 -5.618 -4.919 0.325 0.904 1.025 C6 BDL 16 BDL C4 C4 C 0 1 Y N N -4.356 -5.896 -5.574 1.645 0.527 1.169 C4 BDL 17 BDL C1 C1 C 0 1 Y N N -4.427 -5.937 -6.969 2.487 0.505 0.059 C1 BDL 18 BDL C2 C2 C 0 1 Y N N -5.691 -6.316 -7.647 3.907 0.101 0.209 C2 BDL 19 BDL C9 C9 C 0 1 Y N N -6.814 -6.645 -6.880 4.402 -0.263 1.459 C9 BDL 20 BDL C12 C12 C 0 1 Y N N -7.983 -7.045 -7.494 5.723 -0.638 1.592 C12 BDL 21 BDL C11 C11 C 0 1 Y N N -8.028 -7.181 -8.882 6.555 -0.654 0.488 C11 BDL 22 BDL C10 C10 C 0 1 Y N N -6.910 -6.904 -9.656 6.069 -0.293 -0.756 C10 BDL 23 BDL C8 C8 C 0 1 Y N N -5.746 -6.495 -9.029 4.748 0.079 -0.902 C8 BDL 24 BDL H17 H17 H 0 1 N N N 0.169 -2.022 -5.089 -1.957 -0.645 0.944 H17 BDL 25 BDL H16 H16 H 0 1 N N N -0.080 -0.494 -3.181 -3.014 -2.839 0.313 H16 BDL 26 BDL H16A H16A H 0 0 N N N -0.819 -1.784 -2.190 -3.640 -2.069 -1.165 H16A BDL 27 BDL H14 H14 H 0 1 N N N 1.579 -2.820 -3.295 -1.272 -1.455 -1.773 H14 BDL 28 BDL H18 H18 H 0 1 N N N 2.637 -0.629 -1.621 -0.623 -3.272 0.592 H18 BDL 29 BDL H18A H18A H 0 0 N N N 3.275 -1.364 -3.131 0.559 -2.603 -0.558 H18A BDL 30 BDL H18B H18B H 0 0 N N N 1.998 -0.104 -3.215 -0.343 -1.516 0.525 H18B BDL 31 BDL H13 H13 H 0 1 N N N 1.267 -3.722 -1.198 -2.348 -3.478 -2.705 H13 BDL 32 BDL H13A H13A H 0 0 N N N 2.165 -2.288 -0.596 -0.613 -3.761 -2.425 H13A BDL 33 BDL H13B H13B H 0 0 N N N 0.369 -2.275 -0.628 -1.816 -4.419 -1.291 H13B BDL 34 BDL HN1 HN1 H 0 1 N N N 0.691 -3.783 -3.974 -3.159 0.269 -1.585 HN1 BDL 35 BDL H5 H5 H 0 1 N N N -1.191 -5.189 -7.632 0.285 1.526 -2.294 H5 BDL 36 BDL H3 H3 H 0 1 N N N -3.288 -5.767 -8.780 2.640 0.858 -2.055 H3 BDL 37 BDL H6 H6 H 0 1 N N N -3.118 -5.614 -3.840 -0.328 0.921 1.885 H6 BDL 38 BDL H4 H4 H 0 1 N N N -5.247 -6.084 -4.993 2.025 0.250 2.142 H4 BDL 39 BDL H9 H9 H 0 1 N N N -6.766 -6.586 -5.803 3.753 -0.251 2.322 H9 BDL 40 BDL H12 H12 H 0 1 N N N -8.862 -7.252 -6.901 6.108 -0.920 2.561 H12 BDL 41 BDL H11 H11 H 0 1 N N N -8.942 -7.505 -9.358 7.589 -0.948 0.597 H11 BDL 42 BDL H10 H10 H 0 1 N N N -6.948 -7.006 -10.731 6.723 -0.306 -1.615 H10 BDL 43 BDL H8 H8 H 0 1 N N N -4.862 -6.311 -9.622 4.368 0.356 -1.874 H8 BDL 44 BDL HO3 HO3 H 0 1 N N N -3.668 -1.771 -4.241 -5.215 -1.231 2.530 HO3 BDL 45 # # 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 BDL O4 C15 DOUB N N 1 BDL C15 O3 SING N N 2 BDL C15 C17 SING N N 3 BDL C17 C16 SING N N 4 BDL C17 N1 SING N N 5 BDL C16 C14 SING N N 6 BDL C14 C18 SING N N 7 BDL C14 C13 SING N N 8 BDL N1 S1 SING N N 9 BDL S1 O1 DOUB N N 10 BDL S1 O2 DOUB N N 11 BDL S1 C7 SING N N 12 BDL C7 C5 DOUB Y N 13 BDL C7 C6 SING Y N 14 BDL C5 C3 SING Y N 15 BDL C3 C1 DOUB Y N 16 BDL C6 C4 DOUB Y N 17 BDL C4 C1 SING Y N 18 BDL C1 C2 SING Y N 19 BDL C2 C9 DOUB Y N 20 BDL C2 C8 SING Y N 21 BDL C9 C12 SING Y N 22 BDL C12 C11 DOUB Y N 23 BDL C11 C10 SING Y N 24 BDL C10 C8 DOUB Y N 25 BDL C17 H17 SING N N 26 BDL C16 H16 SING N N 27 BDL C16 H16A SING N N 28 BDL C14 H14 SING N N 29 BDL C18 H18 SING N N 30 BDL C18 H18A SING N N 31 BDL C18 H18B SING N N 32 BDL C13 H13 SING N N 33 BDL C13 H13A SING N N 34 BDL C13 H13B SING N N 35 BDL N1 HN1 SING N N 36 BDL C5 H5 SING N N 37 BDL C3 H3 SING N N 38 BDL C6 H6 SING N N 39 BDL C4 H4 SING N N 40 BDL C9 H9 SING N N 41 BDL C12 H12 SING N N 42 BDL C11 H11 SING N N 43 BDL C10 H10 SING N N 44 BDL C8 H8 SING N N 45 BDL O3 HO3 SING N N 46 # # 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 BDL SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c2ccc(c1ccccc1)cc2)CC(C)C" BDL SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O" BDL SMILES CACTVS 3.341 "CC(C)C[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O" BDL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccccc2" BDL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccccc2" BDL InChI InChI 1.03 "InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1" BDL InChIKey InChI 1.03 FBSVJQQVDISETN-QGZVFWFLSA-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 BDL "SYSTEMATIC NAME" ACDLabs 10.04 "N-(biphenyl-4-ylsulfonyl)-D-leucine" BDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-4-methyl-2-[(4-phenylphenyl)sulfonylamino]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 BDL "Create component" 2008-09-18 PDBJ BDL "Modify aromatic_flag" 2011-06-04 RCSB BDL "Modify descriptor" 2011-06-04 RCSB BDL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BDL _pdbx_chem_comp_synonyms.name "(R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##