data_BBL # _chem_comp.id BBL _chem_comp.name "N-[(BENZYLOXY)CARBONYL]-L-ALANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-07 _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 223.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBL _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 2CXV _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 BBL OG2 OG2 O 0 1 N N N 15.736 16.181 35.030 5.426 0.670 0.126 OG2 BBL 1 BBL CB2 CB2 C 0 1 N N N 16.657 15.720 35.734 4.107 0.830 -0.067 CB2 BBL 2 BBL OG1 OG1 O 0 1 N N N 17.725 16.354 35.912 3.665 1.920 -0.343 OG1 BBL 3 BBL CA CA C 0 1 N N S 16.491 14.356 36.358 3.178 -0.350 0.061 CA BBL 4 BBL CBZ CBZ C 0 1 N N N 15.274 14.244 37.277 3.573 -1.422 -0.957 CBZ BBL 5 BBL N N N 0 1 N N N 17.660 13.977 37.117 1.802 0.083 -0.195 N BBL 6 BBL C C C 0 1 N N N 18.718 13.408 36.559 0.771 -0.609 0.328 C BBL 7 BBL O O O 0 1 N N N 18.771 13.007 35.403 0.982 -1.592 1.011 O BBL 8 BBL OEZ OEZ O 0 1 N N N 19.860 13.277 37.438 -0.494 -0.212 0.093 OEZ BBL 9 BBL CB CB C 0 1 N N N 21.109 12.816 36.939 -1.606 -0.957 0.657 CB BBL 10 BBL CG CG C 0 1 Y N N 22.199 13.254 37.882 -2.904 -0.310 0.247 CG BBL 11 BBL CD1 CD1 C 0 1 Y N N 23.482 12.727 37.735 -3.533 -0.701 -0.919 CD1 BBL 12 BBL CE1 CE1 C 0 1 Y N N 24.492 13.128 38.606 -4.724 -0.108 -1.295 CE1 BBL 13 BBL CZ CZ C 0 1 Y N N 24.221 14.052 39.614 -5.285 0.877 -0.503 CZ BBL 14 BBL CE2 CE2 C 0 1 Y N N 22.938 14.578 39.761 -4.656 1.268 0.664 CE2 BBL 15 BBL CD2 CD2 C 0 1 Y N N 21.926 14.179 38.892 -3.467 0.671 1.041 CD2 BBL 16 BBL HG2 HG2 H 0 1 N N N 14.927 15.701 34.895 6.022 1.427 0.044 HG2 BBL 17 BBL HA HA H 0 1 N N N 16.341 13.667 35.494 3.249 -0.760 1.068 HA BBL 18 BBL HBZ1 1HBZ H 0 0 N N N 14.346 14.546 36.739 4.597 -1.744 -0.767 HBZ1 BBL 19 BBL HBZ2 2HBZ H 0 0 N N N 15.151 13.236 37.738 2.901 -2.275 -0.864 HBZ2 BBL 20 BBL HBZ3 3HBZ H 0 0 N N N 15.300 15.035 38.062 3.502 -1.011 -1.964 HBZ3 BBL 21 BBL HN HN H 0 1 N N N 17.745 14.122 38.123 1.633 0.867 -0.740 HN BBL 22 BBL HB1 1HB H 0 1 N N N 21.296 13.144 35.890 -1.579 -1.983 0.288 HB1 BBL 23 BBL HB2 2HB H 0 1 N N N 21.117 11.715 36.761 -1.528 -0.960 1.744 HB2 BBL 24 BBL HD1 HD1 H 0 1 N N N 23.696 11.998 36.935 -3.095 -1.471 -1.538 HD1 BBL 25 BBL HE1 HE1 H 0 1 N N N 25.508 12.713 38.497 -5.216 -0.413 -2.207 HE1 BBL 26 BBL HZ HZ H 0 1 N N N 25.026 14.369 40.299 -6.215 1.342 -0.797 HZ BBL 27 BBL HE2 HE2 H 0 1 N N N 22.725 15.307 40.561 -5.094 2.038 1.282 HE2 BBL 28 BBL HD2 HD2 H 0 1 N N N 20.910 14.595 39.003 -2.976 0.976 1.953 HD2 BBL 29 # # 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 BBL OG2 CB2 SING N N 1 BBL OG2 HG2 SING N N 2 BBL CB2 OG1 DOUB N N 3 BBL CB2 CA SING N N 4 BBL CA CBZ SING N N 5 BBL CA N SING N N 6 BBL CA HA SING N N 7 BBL CBZ HBZ1 SING N N 8 BBL CBZ HBZ2 SING N N 9 BBL CBZ HBZ3 SING N N 10 BBL N C SING N N 11 BBL N HN SING N N 12 BBL C O DOUB N N 13 BBL C OEZ SING N N 14 BBL OEZ CB SING N N 15 BBL CB CG SING N N 16 BBL CB HB1 SING N N 17 BBL CB HB2 SING N N 18 BBL CG CD1 DOUB Y N 19 BBL CG CD2 SING Y N 20 BBL CD1 CE1 SING Y N 21 BBL CD1 HD1 SING N N 22 BBL CE1 CZ DOUB Y N 23 BBL CE1 HE1 SING N N 24 BBL CZ CE2 SING Y N 25 BBL CZ HZ SING N N 26 BBL CE2 CD2 DOUB Y N 27 BBL CE2 HE2 SING N N 28 BBL CD2 HD2 SING N N 29 # # 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 BBL SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)OCc1ccccc1)C" BBL SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(=O)OCc1ccccc1)C(O)=O" BBL SMILES CACTVS 3.341 "C[CH](NC(=O)OCc1ccccc1)C(O)=O" BBL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)NC(=O)OCc1ccccc1" BBL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)OCc1ccccc1" BBL InChI InChI 1.03 "InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1" BBL InChIKey InChI 1.03 TYRGLVWXHJRKMT-QMMMGPOBSA-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 BBL "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(benzyloxy)carbonyl]-L-alanine" BBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-phenylmethoxycarbonylaminopropanoic 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 BBL "Create component" 2005-07-07 RCSB BBL "Modify descriptor" 2011-06-04 RCSB BBL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BBL _pdbx_chem_comp_synonyms.name N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##