data_SRB # _chem_comp.id SRB _chem_comp.name "L-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 SRB _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 3VGC _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 SRB C1 C1 C 0 1 Y N N 27.505 3.022 40.420 -0.952 0.533 0.849 C1 SRB 1 SRB C2 C2 C 0 1 Y N N 27.011 4.160 41.078 -1.842 -0.446 0.377 C2 SRB 2 SRB C3 C3 C 0 1 Y N N 26.986 4.215 42.493 -3.118 -0.053 -0.100 C3 SRB 3 SRB C4 C4 C 0 1 Y N N 27.464 3.150 43.236 -3.464 1.309 -0.101 C4 SRB 4 SRB C5 C5 C 0 1 Y N N 27.979 2.036 42.599 -2.573 2.230 0.359 C5 SRB 5 SRB C6 C6 C 0 1 Y N N 27.999 1.976 41.202 -1.321 1.843 0.833 C6 SRB 6 SRB C7 C7 C 0 1 Y N N 26.608 5.275 40.357 -1.499 -1.809 0.383 C7 SRB 7 SRB C8 C8 C 0 1 Y N N 26.190 6.418 41.014 -2.389 -2.730 -0.077 C8 SRB 8 SRB C9 C9 C 0 1 Y N N 26.161 6.456 42.409 -3.641 -2.343 -0.551 C9 SRB 9 SRB C10 C10 C 0 1 Y N N 26.557 5.354 43.140 -4.011 -1.033 -0.568 C10 SRB 10 SRB "C7'" "C7'" C 0 1 N N N 27.344 2.864 38.921 0.407 0.135 1.365 "C7'" SRB 11 SRB "C8'" "C8'" C 0 1 N N R 28.422 2.061 38.199 1.383 0.017 0.193 "C8'" SRB 12 SRB "C9'" "C9'" C 0 1 N N N 32.194 2.737 38.324 4.766 -1.732 0.585 "C9'" SRB 13 SRB C C C 0 1 N N N 30.856 1.998 38.399 3.407 -1.334 0.069 C SRB 14 SRB N N N 0 1 N N N 29.748 2.642 38.049 2.704 -0.370 0.695 N SRB 15 SRB O O O 0 1 N N N 30.833 0.821 38.773 2.946 -1.883 -0.910 O SRB 16 SRB O1B O1B O 0 1 N N N 28.884 0.977 35.994 2.361 1.317 -1.603 O1B SRB 17 SRB O2B O2B O 0 1 N N N 26.599 1.059 36.746 0.256 1.784 -1.024 O2B SRB 18 SRB O3B O3B O 0 1 N Y N 27.781 3.086 36.096 1.940 2.372 0.318 O3B SRB 19 SRB B B B -1 1 N N N 27.903 1.779 36.741 1.489 1.423 -0.556 B SRB 20 SRB H4 H4 H 0 1 N N N 27.434 3.189 44.337 -4.431 1.623 -0.465 H4 SRB 21 SRB H5 H5 H 0 1 N N N 28.371 1.199 43.201 -2.842 3.276 0.358 H5 SRB 22 SRB H6 H6 H 0 1 N N N 28.414 1.082 40.705 -0.634 2.594 1.193 H6 SRB 23 SRB H7 H7 H 0 1 N N N 26.620 5.252 39.254 -0.532 -2.123 0.748 H7 SRB 24 SRB H8 H8 H 0 1 N N N 25.880 7.298 40.426 -2.121 -3.776 -0.075 H8 SRB 25 SRB H9 H9 H 0 1 N N N 25.822 7.363 42.937 -4.329 -3.094 -0.911 H9 SRB 26 SRB H10 H10 H 0 1 N N N 26.530 5.383 44.242 -4.985 -0.748 -0.937 H10 SRB 27 SRB "H7'1" "1H7'" H 0 0 N N N 26.341 2.432 38.695 0.335 -0.824 1.877 "H7'1" SRB 28 SRB "H7'2" "2H7'" H 0 0 N N N 27.244 3.868 38.447 0.766 0.892 2.062 "H7'2" SRB 29 SRB "H8'" "H8'" H 0 1 N N N 28.570 1.175 38.859 1.023 -0.740 -0.504 "H8'" SRB 30 SRB "H9'1" "1H9'" H 0 0 N N N 33.123 2.196 38.617 5.530 -1.119 0.107 "H9'1" SRB 31 SRB "H9'2" "2H9'" H 0 0 N N N 32.323 3.143 37.293 4.803 -1.582 1.664 "H9'2" SRB 32 SRB "H9'3" "3H9'" H 0 0 N N N 32.120 3.676 38.919 4.948 -2.782 0.357 "H9'3" SRB 33 SRB HN HN H 0 1 N N N 29.913 3.573 37.668 3.073 0.069 1.478 HN SRB 34 SRB HOB1 1HOB H 0 0 N N N 28.570 0.806 35.113 2.006 0.639 -2.195 HOB1 SRB 35 SRB HOB2 2HOB H 0 0 N N N 26.285 0.888 35.865 0.364 2.636 -1.468 HOB2 SRB 36 SRB HOB3 3HOB H 0 0 N N N 27.467 2.915 35.215 1.298 2.415 1.040 HOB3 SRB 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 SRB C1 C2 DOUB Y N 1 SRB C1 C6 SING Y N 2 SRB C1 "C7'" SING N N 3 SRB C2 C3 SING Y N 4 SRB C2 C7 SING Y N 5 SRB C3 C4 DOUB Y N 6 SRB C3 C10 SING Y N 7 SRB C4 C5 SING Y N 8 SRB C4 H4 SING N N 9 SRB C5 C6 DOUB Y N 10 SRB C5 H5 SING N N 11 SRB C6 H6 SING N N 12 SRB C7 C8 DOUB Y N 13 SRB C7 H7 SING N N 14 SRB C8 C9 SING Y N 15 SRB C8 H8 SING N N 16 SRB C9 C10 DOUB Y N 17 SRB C9 H9 SING N N 18 SRB C10 H10 SING N N 19 SRB "C7'" "C8'" SING N N 20 SRB "C7'" "H7'1" SING N N 21 SRB "C7'" "H7'2" SING N N 22 SRB "C8'" N SING N N 23 SRB "C8'" B SING N N 24 SRB "C8'" "H8'" SING N N 25 SRB "C9'" C SING N N 26 SRB "C9'" "H9'1" SING N N 27 SRB "C9'" "H9'2" SING N N 28 SRB "C9'" "H9'3" SING N N 29 SRB C N SING N N 30 SRB C O DOUB N N 31 SRB N HN SING N N 32 SRB O1B B SING N N 33 SRB O1B HOB1 SING N N 34 SRB O2B B SING N N 35 SRB O2B HOB2 SING N N 36 SRB O3B B SING N N 37 SRB 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 SRB SMILES ACDLabs 10.04 "O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C" SRB SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)O" SRB SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)O" SRB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O" SRB SMILES "OpenEye OEToolkits" 1.5.0 "[B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O" SRB 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-/m0/s1" SRB InChIKey InChI 1.03 XDFLCBUAVBYWFW-AWEZNQCLSA-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 SRB "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-(acetylamino)-2-naphthalen-1-ylethyl](trihydroxy)borate(1-)" SRB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-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 SRB "Create component" 1999-07-08 RCSB SRB "Modify descriptor" 2011-06-04 RCSB #