data_CLB # _chem_comp.id CLB _chem_comp.name "D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H19 B Cl N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 345.564 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CLB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1VSB _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 CLB N N N 0 1 N N N 17.002 4.080 26.538 4.531 -0.450 -0.209 N CLB 1 CLB CA CA C 0 1 N N S 18.007 3.048 26.314 3.574 -1.340 0.461 CA CLB 2 CLB CB CB C 0 1 N N N 18.501 3.063 24.857 2.178 -1.126 -0.128 CB CLB 3 CLB OB3 OB3 O 0 1 N N N 17.546 2.532 23.946 1.734 0.199 0.169 OB3 CLB 4 CLB C C C 0 1 N N N 19.197 3.311 27.224 3.992 -2.773 0.254 C CLB 5 CLB O O O 0 1 N N N 19.939 2.403 27.572 4.739 -3.060 -0.651 O CLB 6 CLB OXT OXT O 0 1 N Y N 19.431 4.579 27.527 3.534 -3.731 1.076 OXT CLB 7 CLB N9 N9 N 0 1 N N N 16.223 1.419 21.739 0.948 2.789 -0.433 N9 CLB 8 CLB C8 C8 C 0 1 N N R 15.849 2.693 22.315 -0.071 1.797 -0.083 C8 CLB 9 CLB C7 C7 C 0 1 N N N 14.897 2.412 23.510 -1.329 2.041 -0.919 C7 CLB 10 CLB C1 C1 C 0 1 Y N N 13.503 1.890 23.123 -2.378 1.020 -0.558 C1 CLB 11 CLB C2 C2 C 0 1 Y N N 12.986 2.093 21.840 -3.280 1.285 0.456 C2 CLB 12 CLB C3 C3 C 0 1 Y N N 11.683 1.703 21.502 -4.242 0.349 0.787 C3 CLB 13 CLB C6 C6 C 0 1 Y N N 12.678 1.268 24.062 -2.441 -0.178 -1.245 C6 CLB 14 CLB C5 C5 C 0 1 Y N N 11.370 0.872 23.739 -3.399 -1.117 -0.911 C5 CLB 15 CLB C4 C4 C 0 1 Y N N 10.878 1.101 22.455 -4.302 -0.853 0.103 C4 CLB 16 CLB CL4 CL4 CL 0 0 N N N 9.178 0.700 21.963 -5.510 -2.028 0.518 CL4 CLB 17 CLB OB1 OB1 O 0 1 N N N 16.232 4.692 23.710 -0.352 -0.597 0.169 OB1 CLB 18 CLB OB2 OB2 O 0 1 N N N 17.803 4.010 21.923 0.564 0.137 -1.731 OB2 CLB 19 CLB B B B -1 1 N N N 17.041 3.577 23.117 0.489 0.331 -0.380 B CLB 20 CLB C10 C10 C 0 1 N N N 16.288 1.198 20.430 1.640 3.416 0.538 C10 CLB 21 CLB O10 O10 O 0 1 N N N 15.703 1.910 19.615 1.357 3.229 1.702 O10 CLB 22 CLB C11 C11 C 0 1 N N N 16.994 -0.050 19.925 2.767 4.350 0.178 C11 CLB 23 CLB H 1HN H 0 1 N N N 16.674 4.070 27.503 5.446 -0.697 0.135 H CLB 24 CLB H2 2HN H 0 1 N Y N 16.228 4.000 25.878 4.514 -0.690 -1.189 H2 CLB 25 CLB HA HA H 0 1 N N N 17.545 2.056 26.531 3.556 -1.118 1.528 HA CLB 26 CLB HB2 1HB H 0 1 N N N 18.816 4.088 24.552 1.486 -1.847 0.305 HB2 CLB 27 CLB HB3 2HB H 0 1 N N N 19.479 2.537 24.761 2.216 -1.262 -1.209 HB3 CLB 28 CLB HXT HXT H 0 1 N Y N 20.174 4.743 28.095 3.802 -4.651 0.943 HXT CLB 29 CLB HN9 HN9 H 0 1 N N N 16.461 0.605 22.305 1.124 2.995 -1.365 HN9 CLB 30 CLB H8 H8 H 0 1 N N N 15.479 3.256 21.426 -0.315 1.885 0.976 H8 CLB 31 CLB H71 1H7 H 0 1 N N N 15.381 1.714 24.232 -1.712 3.041 -0.716 H71 CLB 32 CLB H72 2H7 H 0 1 N N N 14.803 3.320 24.149 -1.085 1.953 -1.977 H72 CLB 33 CLB HC2 H2 H 0 1 N N N 13.621 2.572 21.076 -3.233 2.222 0.989 HC2 CLB 34 CLB H3 H3 H 0 1 N N N 11.290 1.870 20.484 -4.946 0.555 1.579 H3 CLB 35 CLB H6 H6 H 0 1 N N N 13.066 1.086 25.078 -1.736 -0.384 -2.037 H6 CLB 36 CLB H5 H5 H 0 1 N N N 10.730 0.382 24.492 -3.445 -2.054 -1.445 H5 CLB 37 CLB HOB1 1HOB H 0 0 N N N 15.895 5.388 23.157 -0.376 -0.425 1.120 HOB1 CLB 38 CLB HOB2 2HOB H 0 0 N N N 17.466 4.706 21.370 1.107 0.853 -2.086 HOB2 CLB 39 CLB H111 1H11 H 0 0 N N N 17.048 -0.235 18.826 3.205 4.760 1.088 H111 CLB 40 CLB H112 2H11 H 0 0 N N N 18.027 -0.071 20.343 3.529 3.803 -0.377 H112 CLB 41 CLB H113 3H11 H 0 0 N N N 16.540 -0.942 20.416 2.382 5.163 -0.438 H113 CLB 42 # 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 CLB N CA SING N N 1 CLB N H SING N N 2 CLB N H2 SING N N 3 CLB CA CB SING N N 4 CLB CA C SING N N 5 CLB CA HA SING N N 6 CLB CB OB3 SING N N 7 CLB CB HB2 SING N N 8 CLB CB HB3 SING N N 9 CLB OB3 B SING N N 10 CLB C O DOUB N N 11 CLB C OXT SING N N 12 CLB OXT HXT SING N N 13 CLB N9 C8 SING N N 14 CLB N9 C10 SING N N 15 CLB N9 HN9 SING N N 16 CLB C8 C7 SING N N 17 CLB C8 B SING N N 18 CLB C8 H8 SING N N 19 CLB C7 C1 SING N N 20 CLB C7 H71 SING N N 21 CLB C7 H72 SING N N 22 CLB C1 C2 DOUB Y N 23 CLB C1 C6 SING Y N 24 CLB C2 C3 SING Y N 25 CLB C2 HC2 SING N N 26 CLB C3 C4 DOUB Y N 27 CLB C3 H3 SING N N 28 CLB C6 C5 DOUB Y N 29 CLB C6 H6 SING N N 30 CLB C5 C4 SING Y N 31 CLB C5 H5 SING N N 32 CLB C4 CL4 SING N N 33 CLB OB1 B SING N N 34 CLB OB1 HOB1 SING N N 35 CLB OB2 B SING N N 36 CLB OB2 HOB2 SING N N 37 CLB C10 O10 DOUB N N 38 CLB C10 C11 SING N N 39 CLB C11 H111 SING N N 40 CLB C11 H112 SING N N 41 CLB C11 H113 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 CLB SMILES ACDLabs 10.04 "Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)OCC(C(=O)O)N" CLB SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(O)=O" CLB SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)OC[CH](N)C(O)=O" CLB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)OC[C@@H](C(=O)O)N" CLB SMILES "OpenEye OEToolkits" 1.5.0 "[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)OCC(C(=O)O)N" CLB InChI InChI 1.03 "InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12-/m0/s1" CLB InChIKey InChI 1.03 RJXOEUFRQATKAB-RYUDHWBXSA-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 CLB "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)" CLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CLB "Create component" 1999-07-08 PDBJ CLB "Modify descriptor" 2011-06-04 RCSB #