data_DBZ # _chem_comp.id DBZ _chem_comp.name "3-(BENZOYLAMINO)-L-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-14 _chem_comp.pdbx_modified_date 2023-11-03 _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 208.214 _chem_comp.one_letter_code A _chem_comp.three_letter_code DBZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SN9 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DBZ N N N 0 1 N N N Y Y N 15.619 22.165 19.840 2.838 0.583 0.721 N DBZ 1 DBZ CA CA C 0 1 N N S Y N N 15.832 21.247 20.948 2.414 -0.523 -0.102 CA DBZ 2 DBZ CB CB C 0 1 N N N N N N 15.858 19.821 20.422 0.905 -0.532 -0.311 CB DBZ 3 DBZ NG NG N 0 1 N N N N N N 14.636 19.619 19.636 0.482 -1.619 -1.153 NG DBZ 4 DBZ CD2 CD2 C 0 1 N N N N N N 13.501 19.236 20.250 0.135 -2.867 -0.649 CD2 DBZ 5 DBZ OD2 OD2 O 0 1 N N N N N N 13.495 19.116 21.475 0.152 -3.168 0.541 OD2 DBZ 6 DBZ C1 C1 C 0 1 Y N N N N N 12.270 18.955 19.422 -0.255 -3.891 -1.652 C1 DBZ 7 DBZ C2 C2 C 0 1 Y N N N N N 11.353 17.991 19.864 -0.068 -5.224 -1.350 C2 DBZ 8 DBZ C6 C6 C 0 1 Y N N N N N 12.015 19.593 18.224 -0.791 -3.477 -2.854 C6 DBZ 9 DBZ C3 C3 C 0 1 Y N N N N N 10.190 17.680 19.149 -0.434 -6.186 -2.291 C3 DBZ 10 DBZ C5 C5 C 0 1 Y N N N N N 10.846 19.310 17.511 -1.157 -4.439 -3.795 C5 DBZ 11 DBZ C4 C4 C 0 1 Y N N N N N 9.910 18.369 17.963 -0.979 -5.793 -3.514 C4 DBZ 12 DBZ C C C 0 1 N N N Y N Y 17.117 21.547 21.709 3.125 -0.387 -1.433 C DBZ 13 DBZ O O1 O 0 1 N N N Y N Y ? ? ? 3.382 0.672 -1.991 O1 DBZ 14 DBZ OXT O O 0 1 N Y N Y N Y 17.560 20.765 22.541 3.413 -1.598 -1.980 O DBZ 15 DBZ H HN1 H 0 1 N N N Y Y N 14.782 21.936 19.304 3.515 0.418 1.447 HN1 DBZ 16 DBZ H2 HN2 H 0 1 N Y N Y Y N 15.602 23.122 20.193 2.313 1.439 0.695 HN2 DBZ 17 DBZ HA HA H 0 1 N N N Y N N 14.989 21.377 21.666 2.761 -1.427 0.411 HA DBZ 18 DBZ HB1 HB1 H 0 1 N N N N N N 15.987 19.062 21.229 0.371 -0.630 0.641 HB1 DBZ 19 DBZ HB2 HB2 H 0 1 N N N N N N 16.786 19.585 19.851 0.568 0.392 -0.792 HB2 DBZ 20 DBZ HNG HNG H 0 1 N N N N N N 14.573 19.750 18.626 0.503 -1.468 -2.160 HNG DBZ 21 DBZ H1 H2 H 0 1 N N N N N N 11.554 17.458 20.809 0.356 -5.541 -0.400 H2 DBZ 22 DBZ H6 H6 H 0 1 N N N N N N 12.743 20.326 17.838 -0.935 -2.424 -3.083 H6 DBZ 23 DBZ H3 H3 H 0 1 N N N N N N 9.502 16.900 19.516 -0.294 -7.240 -2.072 H3 DBZ 24 DBZ H5 H5 H 0 1 N N N N N N 10.657 19.844 16.565 -1.581 -4.133 -4.747 H5 DBZ 25 DBZ H4 H4 H 0 1 N N N N N N 8.980 18.176 17.402 -1.264 -6.542 -4.246 H4 DBZ 26 DBZ HXT HO H 0 1 N Y N Y N Y 18.361 20.952 23.016 3.845 -1.566 -2.860 HO DBZ 27 # 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 DBZ N CA SING N N 1 DBZ N H SING N N 2 DBZ N H2 SING N N 3 DBZ CA CB SING N N 4 DBZ CA C SING N N 5 DBZ CA HA SING N N 6 DBZ CB NG SING N N 7 DBZ CB HB1 SING N N 8 DBZ CB HB2 SING N N 9 DBZ NG CD2 SING N N 10 DBZ NG HNG SING N N 11 DBZ CD2 OD2 DOUB N N 12 DBZ CD2 C1 SING N N 13 DBZ C1 C2 DOUB Y N 14 DBZ C1 C6 SING Y N 15 DBZ C2 C3 SING Y N 16 DBZ C2 H1 SING N N 17 DBZ C6 C5 DOUB Y N 18 DBZ C6 H6 SING N N 19 DBZ C3 C4 DOUB Y N 20 DBZ C3 H3 SING N N 21 DBZ C5 C4 SING Y N 22 DBZ C5 H5 SING N N 23 DBZ C4 H4 SING N N 24 DBZ C O DOUB N N 25 DBZ C OXT SING N N 26 DBZ OXT HXT SING N N 27 # 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 DBZ SMILES ACDLabs 10.04 "O=C(NCC(C(=O)O)N)c1ccccc1" DBZ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CNC(=O)c1ccccc1)C(O)=O" DBZ SMILES CACTVS 3.341 "N[CH](CNC(=O)c1ccccc1)C(O)=O" DBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NC[C@@H](C(=O)O)N" DBZ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NCC(C(=O)O)N" DBZ InChI InChI 1.03 "InChI=1S/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1" DBZ InChIKey InChI 1.03 BMHTVISVLHMFTC-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 DBZ "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(phenylcarbonyl)amino]-L-alanine" DBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-benzamido-propanoic 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 DBZ "Create component" 2004-03-14 RCSB DBZ "Modify descriptor" 2011-06-04 RCSB DBZ "Modify backbone" 2023-11-03 PDBE #