data_SRD # _chem_comp.id SRD _chem_comp.name "D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 B N O4" _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 274.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRD _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 4VGC _chem_comp.pdbx_subcomponent_list ? _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 SRD C1 C1 C 0 1 Y N N 28.364 1.861 39.965 -1.037 -0.573 0.908 C1 SRD 1 SRD C2 C2 C 0 1 Y N N 27.835 2.915 40.690 -1.948 0.366 0.396 C2 SRD 2 SRD C3 C3 C 0 1 Y N N 27.921 2.931 42.110 -3.187 -0.082 -0.128 C3 SRD 3 SRD C4 C4 C 0 1 Y N N 28.548 1.894 42.783 -3.484 -1.455 -0.116 C4 SRD 4 SRD C5 C5 C 0 1 Y N N 29.086 0.838 42.065 -2.579 -2.335 0.393 C5 SRD 5 SRD C6 C6 C 0 1 Y N N 28.991 0.827 40.661 -1.359 -1.896 0.904 C6 SRD 6 SRD C7 C7 C 0 1 Y N N 27.231 3.972 40.038 -1.648 1.739 0.377 C7 SRD 7 SRD C8 C8 C 0 1 Y N N 26.711 5.033 40.766 -2.553 2.619 -0.132 C8 SRD 8 SRD C9 C9 C 0 1 Y N N 26.791 5.041 42.167 -3.773 2.179 -0.642 C9 SRD 9 SRD C10 C10 C 0 1 Y N N 27.391 4.000 42.835 -4.095 0.857 -0.646 C10 SRD 10 SRD "C7'" "C7'" C 0 1 N N N 28.245 1.819 38.466 0.287 -0.118 1.464 "C7'" SRD 11 SRD "C8'" "C8'" C 0 1 N N S 29.525 2.206 37.734 1.201 0.317 0.317 "C8'" SRD 12 SRD "C9'" "C9'" C 0 1 N N N 32.875 0.484 38.194 4.857 1.366 0.711 "C9'" SRD 13 SRD C C C 0 1 N N N 31.840 1.581 38.058 3.547 0.939 0.102 C SRD 14 SRD N N N 0 1 N N N 30.612 1.252 37.682 2.436 0.883 0.864 N SRD 15 SRD O O O 0 1 N N N 32.155 2.752 38.339 3.491 0.646 -1.074 O SRD 16 SRD O1B O1B O 0 1 N N N 29.009 1.305 35.453 2.674 -1.560 -0.108 O1B SRD 17 SRD O2B O2B O 0 1 N Y N 30.233 3.186 35.353 0.507 -1.830 -0.571 O2B SRD 18 SRD O3B O3B O 0 1 N N N 27.792 3.078 35.955 1.776 -0.538 -1.877 O3B SRD 19 SRD B B B -1 1 N N N 29.074 2.546 36.254 1.552 -0.949 -0.593 B SRD 20 SRD H4 H4 H 0 1 N N N 28.618 1.909 43.883 -4.425 -1.810 -0.509 H4 SRD 21 SRD H5 H5 H 0 1 N N N 29.584 0.015 42.605 -2.810 -3.390 0.401 H5 SRD 22 SRD H6 H6 H 0 1 N N N 29.419 -0.014 40.090 -0.659 -2.615 1.302 H6 SRD 23 SRD H7 H7 H 0 1 N N N 27.164 3.968 38.937 -0.706 2.094 0.769 H7 SRD 24 SRD H8 H8 H 0 1 N N N 26.233 5.870 40.230 -2.321 3.674 -0.140 H8 SRD 25 SRD H9 H9 H 0 1 N N N 26.375 5.878 42.752 -4.473 2.899 -1.040 H9 SRD 26 SRD H10 H10 H 0 1 N N N 27.446 4.022 43.936 -5.044 0.531 -1.046 H10 SRD 27 SRD "H7'1" "1H7'" H 0 0 N N N 27.887 0.818 38.128 0.754 -0.939 2.009 "H7'1" SRD 28 SRD "H7'2" "2H7'" H 0 0 N N N 27.391 2.448 38.122 0.128 0.722 2.140 "H7'2" SRD 29 SRD "H8'" "H8'" H 0 1 N N N 29.971 3.042 38.320 0.693 1.068 -0.287 "H8'" SRD 30 SRD "H9'1" "1H9'" H 0 0 N N N 33.907 0.760 38.510 4.963 2.448 0.624 "H9'1" SRD 31 SRD "H9'2" "2H9'" H 0 0 N N N 32.483 -0.299 38.884 4.878 1.083 1.763 "H9'2" SRD 32 SRD "H9'3" "3H9'" H 0 0 N N N 32.930 -0.082 37.235 5.678 0.877 0.187 "H9'3" SRD 33 SRD HN HN H 0 1 N N N 30.506 0.289 37.361 2.455 1.218 1.774 HN SRD 34 SRD HOB1 1HOB H 0 0 N N N 28.738 1.508 34.565 2.448 -1.908 0.766 HOB1 SRD 35 SRD HOB2 2HOB H 0 0 N N N 29.962 3.389 34.465 0.760 -2.577 -1.131 HOB2 SRD 36 SRD HOB3 3HOB H 0 0 N N N 27.521 3.281 35.067 0.962 -0.113 -2.180 HOB3 SRD 37 # 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 SRD C1 C2 DOUB Y N 1 SRD C1 C6 SING Y N 2 SRD C1 "C7'" SING N N 3 SRD C2 C3 SING Y N 4 SRD C2 C7 SING Y N 5 SRD C3 C4 DOUB Y N 6 SRD C3 C10 SING Y N 7 SRD C4 C5 SING Y N 8 SRD C4 H4 SING N N 9 SRD C5 C6 DOUB Y N 10 SRD C5 H5 SING N N 11 SRD C6 H6 SING N N 12 SRD C7 C8 DOUB Y N 13 SRD C7 H7 SING N N 14 SRD C8 C9 SING Y N 15 SRD C8 H8 SING N N 16 SRD C9 C10 DOUB Y N 17 SRD C9 H9 SING N N 18 SRD C10 H10 SING N N 19 SRD "C7'" "C8'" SING N N 20 SRD "C7'" "H7'1" SING N N 21 SRD "C7'" "H7'2" SING N N 22 SRD "C8'" N SING N N 23 SRD "C8'" B SING N N 24 SRD "C8'" "H8'" SING N N 25 SRD "C9'" C SING N N 26 SRD "C9'" "H9'1" SING N N 27 SRD "C9'" "H9'2" SING N N 28 SRD "C9'" "H9'3" SING N N 29 SRD C N SING N N 30 SRD C O DOUB N N 31 SRD N HN SING N N 32 SRD O1B B SING N N 33 SRD O1B HOB1 SING N N 34 SRD O2B B SING N N 35 SRD O2B HOB2 SING N N 36 SRD O3B B SING N N 37 SRD O3B HOB3 SING N N 38 # 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 SRD SMILES ACDLabs 10.04 "O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C" SRD SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)O" SRD SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)O" SRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-]([C@@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O" SRD SMILES "OpenEye OEToolkits" 1.5.0 "[B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O" SRD InChI InChI 1.03 "InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m1/s1" SRD InChIKey InChI 1.03 XDFLCBUAVBYWFW-CQSZACIVSA-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 SRD "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-1-(acetylamino)-2-naphthalen-1-ylethyl](trihydroxy)borate(1-)" SRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-1-acetamido-2-naphthalen-1-yl-ethyl]-trihydroxy-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 SRD "Create component" 1999-07-08 RCSB SRD "Modify descriptor" 2011-06-04 RCSB #