data_CLD # _chem_comp.id CLD _chem_comp.name "D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC 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 CLD _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 1AVT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CLD N N N 0 1 N N N 16.890 4.048 26.563 3.592 -1.157 -1.818 N CLD 1 CLD CA CA C 0 1 N N S 17.876 3.000 26.298 3.632 -1.240 -0.352 CA CLD 2 CLD CB CB C 0 1 N N N 18.348 3.044 24.839 2.219 -1.062 0.207 CB CLD 3 CLD OB3 OB3 O 0 1 N N N 17.413 2.478 23.945 1.753 0.257 -0.085 OB3 CLD 4 CLD C C C 0 1 N N N 19.089 3.212 27.201 4.170 -2.586 0.060 C CLD 5 CLD O O O 0 1 N N N 19.782 2.257 27.540 4.150 -3.509 -0.718 O CLD 6 CLD OXT OXT O 0 1 N Y N 19.369 4.478 27.523 4.673 -2.758 1.293 OXT CLD 7 CLD N9 N9 N 0 1 N N N 15.258 3.043 21.258 0.902 2.821 0.524 N9 CLD 8 CLD C8 C8 C 0 1 N N S 15.504 2.716 22.661 -0.091 1.813 0.145 C8 CLD 9 CLD C7 C7 C 0 1 N N N 14.385 3.002 23.689 -1.368 2.023 0.961 C7 CLD 10 CLD C1 C1 C 0 1 Y N N 13.026 2.421 23.323 -2.389 0.985 0.571 C1 CLD 11 CLD C2 C2 C 0 1 Y N N 12.313 2.904 22.224 -2.436 -0.223 1.240 C2 CLD 12 CLD C3 C3 C 0 1 Y N N 11.071 2.366 21.864 -3.373 -1.175 0.883 C3 CLD 13 CLD C6 C6 C 0 1 Y N N 12.459 1.381 24.065 -3.282 1.245 -0.452 C6 CLD 14 CLD C5 C5 C 0 1 Y N N 11.217 0.836 23.719 -4.216 0.292 -0.814 C5 CLD 15 CLD C4 C4 C 0 1 Y N N 10.531 1.334 22.614 -4.263 -0.918 -0.144 C4 CLD 16 CLD CL4 CL4 CL 0 0 N N N 8.949 0.676 22.109 -5.440 -2.113 -0.593 CL4 CLD 17 CLD OB1 OB1 O 0 1 N N N 16.227 4.725 23.770 0.541 0.145 1.786 OB1 CLD 18 CLD OB2 OB2 O 0 1 N N N 17.415 3.787 21.760 -0.314 -0.583 -0.143 OB2 CLD 19 CLD B B B -1 1 N N N 16.854 3.515 23.130 0.493 0.355 0.437 B CLD 20 CLD C10 C10 C 0 1 N N N 15.440 2.169 20.273 1.616 3.455 -0.427 C10 CLD 21 CLD O10 O10 O 0 1 N N N 16.560 1.941 19.816 1.505 3.125 -1.589 O10 CLD 22 CLD C11 C11 C 0 1 N N N 14.218 1.686 19.485 2.553 4.573 -0.047 C11 CLD 23 CLD H 1HN H 0 1 N N N 16.576 4.018 27.533 4.520 -1.381 -2.147 H CLD 24 CLD H2 2HN H 0 1 N Y N 16.105 3.999 25.912 2.985 -1.898 -2.135 H2 CLD 25 CLD HA HA H 0 1 N N N 17.397 2.012 26.497 4.279 -0.454 0.039 HA CLD 26 CLD HB2 1HB H 0 1 N N N 18.612 4.084 24.535 2.234 -1.212 1.286 HB2 CLD 27 CLD HB3 2HB H 0 1 N N N 19.348 2.563 24.728 1.552 -1.793 -0.252 HB3 CLD 28 CLD HXT HXT H 0 1 N Y N 20.123 4.609 28.084 5.018 -3.622 1.558 HXT CLD 29 CLD HN9 HN9 H 0 1 N N N 14.932 3.956 20.940 1.045 3.033 1.460 HN9 CLD 30 CLD H8 H8 H 0 1 N N N 15.587 1.604 22.671 -0.318 1.908 -0.917 H8 CLD 31 CLD H71 1H7 H 0 1 N N N 14.693 2.657 24.703 -1.141 1.928 2.023 H71 CLD 32 CLD H72 2H7 H 0 1 N N N 14.300 4.098 23.875 -1.767 3.018 0.762 H72 CLD 33 CLD HC2 H2 H 0 1 N N N 12.739 3.727 21.627 -1.741 -0.424 2.042 HC2 CLD 34 CLD H3 H3 H 0 1 N N N 10.519 2.754 20.991 -3.409 -2.120 1.405 H3 CLD 35 CLD H6 H6 H 0 1 N N N 13.001 0.983 24.939 -3.245 2.190 -0.974 H6 CLD 36 CLD H5 H5 H 0 1 N N N 10.780 0.017 24.315 -4.910 0.493 -1.616 H5 CLD 37 CLD HOB1 1HOB H 0 0 N N N 15.856 5.412 23.229 1.181 0.775 2.145 HOB1 CLD 38 CLD HOB2 2HOB H 0 0 N N N 17.044 4.474 21.219 -0.320 -0.399 -1.092 HOB2 CLD 39 CLD H111 1H11 H 0 0 N N N 14.370 0.952 18.658 3.039 4.960 -0.943 H111 CLD 40 CLD H112 2H11 H 0 0 N N N 13.467 1.274 20.199 1.988 5.372 0.434 H112 CLD 41 CLD H113 3H11 H 0 0 N N N 13.672 2.572 19.085 3.308 4.195 0.642 H113 CLD 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 CLD N CA SING N N 1 CLD N H SING N N 2 CLD N H2 SING N N 3 CLD CA CB SING N N 4 CLD CA C SING N N 5 CLD CA HA SING N N 6 CLD CB OB3 SING N N 7 CLD CB HB2 SING N N 8 CLD CB HB3 SING N N 9 CLD OB3 B SING N N 10 CLD C O DOUB N N 11 CLD C OXT SING N N 12 CLD OXT HXT SING N N 13 CLD N9 C8 SING N N 14 CLD N9 C10 SING N N 15 CLD N9 HN9 SING N N 16 CLD C8 C7 SING N N 17 CLD C8 B SING N N 18 CLD C8 H8 SING N N 19 CLD C7 C1 SING N N 20 CLD C7 H71 SING N N 21 CLD C7 H72 SING N N 22 CLD C1 C2 DOUB Y N 23 CLD C1 C6 SING Y N 24 CLD C2 C3 SING Y N 25 CLD C2 HC2 SING N N 26 CLD C3 C4 DOUB Y N 27 CLD C3 H3 SING N N 28 CLD C6 C5 DOUB Y N 29 CLD C6 H6 SING N N 30 CLD C5 C4 SING Y N 31 CLD C5 H5 SING N N 32 CLD C4 CL4 SING N N 33 CLD OB1 B SING N N 34 CLD OB1 HOB1 SING N N 35 CLD OB2 B SING N N 36 CLD OB2 HOB2 SING N N 37 CLD C10 O10 DOUB N N 38 CLD C10 C11 SING N N 39 CLD C11 H111 SING N N 40 CLD C11 H112 SING N N 41 CLD 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 CLD SMILES ACDLabs 10.04 "Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)OCC(C(=O)O)N" CLD SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(O)=O" CLD SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)OC[CH](N)C(O)=O" CLD 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" CLD SMILES "OpenEye OEToolkits" 1.5.0 "[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)OCC(C(=O)O)N" CLD 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" CLD InChIKey InChI 1.03 RJXOEUFRQATKAB-NWDGAFQWSA-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 CLD "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)" CLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-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 CLD "Create component" 1999-07-08 EBI CLD "Modify descriptor" 2011-06-04 RCSB #