data_BDH # _chem_comp.id BDH _chem_comp.name L-BETA-ASPARTYLHISTIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-01 _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 270.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BDH _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 1YBQ _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 BDH O1 O1 O 0 1 N N N 53.526 26.008 23.552 -0.471 -0.868 5.100 O1 BDH 1 BDH O2 O2 O 0 1 N N N 52.579 27.749 24.261 1.572 -0.204 4.587 O2 BDH 2 BDH O3 O3 O 0 1 N N N 51.289 26.399 19.442 -0.886 1.340 0.683 O3 BDH 3 BDH O4 O4 O 0 1 N N N 53.898 27.864 18.360 -3.226 0.850 -2.407 O4 BDH 4 BDH O5 O5 O 0 1 N N N 53.023 27.479 16.501 -3.147 -1.096 -1.366 O5 BDH 5 BDH N1 N1 N 0 1 N N N 53.714 26.827 21.115 0.773 1.616 2.766 N1 BDH 6 BDH N2 N2 N 0 1 N N N 51.708 28.661 19.382 -0.593 -0.493 -0.530 N2 BDH 7 BDH C1 C1 C 0 1 N N S 52.982 27.595 21.923 -0.090 0.465 3.058 C1 BDH 8 BDH C2 C2 C 0 1 N N N 51.514 27.483 21.530 -0.051 -0.513 1.882 C2 BDH 9 BDH C3 C3 C 0 1 N N N 51.484 27.479 20.013 -0.540 0.178 0.636 C3 BDH 10 BDH C4 C4 C 0 1 N N N 53.075 27.104 23.359 0.397 -0.227 4.304 C4 BDH 11 BDH C5 C5 C 0 1 N N S 51.754 28.808 18.048 -1.068 0.179 -1.742 C5 BDH 12 BDH C7 C7 C 0 1 N N N 52.977 28.008 17.586 -2.559 0.003 -1.863 C7 BDH 13 BDH CB CB C 0 1 N N N 51.802 30.303 17.542 -0.381 -0.429 -2.966 CB BDH 14 BDH CG CG C 0 1 Y N N 51.914 30.417 16.028 1.110 -0.252 -2.845 CG BDH 15 BDH ND1 ND1 N 0 1 Y N N 52.870 31.222 15.411 1.990 -1.121 -2.259 ND1 BDH 16 BDH CD2 CD2 C 0 1 Y N N 51.216 29.798 15.024 1.834 0.788 -3.299 CD2 BDH 17 BDH CE1 CE1 C 0 1 Y N N 52.738 31.079 14.090 3.221 -0.578 -2.370 CE1 BDH 18 BDH NE2 NE2 N 0 1 Y N N 51.750 30.232 13.823 3.120 0.565 -2.990 NE2 BDH 19 BDH HO1 HO1 H 0 1 N N N 53.914 25.504 22.847 -0.158 -1.313 5.900 HO1 BDH 20 BDH HO5 HO5 H 0 1 N N N 52.301 27.592 15.894 -4.104 -1.210 -1.443 HO5 BDH 21 BDH HN11 1HN1 H 0 0 N N N 53.560 27.044 20.130 1.705 1.252 2.633 HN11 BDH 22 BDH HN12 2HN1 H 0 0 N N N 54.697 26.902 21.378 0.475 1.984 1.875 HN12 BDH 23 BDH HN2 HN2 H 0 1 N N N 51.852 29.496 19.949 -0.316 -1.421 -0.568 HN2 BDH 24 BDH H1 H1 H 0 1 N N N 53.362 28.640 21.836 -1.114 0.808 3.210 H1 BDH 25 BDH H21 1H2 H 0 1 N N N 50.871 28.272 21.985 -0.693 -1.367 2.099 H21 BDH 26 BDH H22 2H2 H 0 1 N N N 50.997 26.607 21.987 0.971 -0.856 1.729 H22 BDH 27 BDH H5 H5 H 0 1 N N N 50.804 28.431 17.603 -0.831 1.242 -1.684 H5 BDH 28 BDH HB1 1HB H 0 1 N N N 52.622 30.867 18.045 -0.735 0.071 -3.868 HB1 BDH 29 BDH HB2 2HB H 0 1 N N N 50.926 30.879 17.920 -0.618 -1.491 -3.024 HB2 BDH 30 BDH HD1 HD1 H 0 1 N N N 53.561 31.824 15.858 1.770 -1.969 -1.842 HD1 BDH 31 BDH HD2 HD2 H 0 1 N N N 50.384 29.087 15.157 1.446 1.655 -3.814 HD2 BDH 32 BDH HE1 HE1 H 0 1 N N N 53.355 31.587 13.330 4.138 -1.018 -2.006 HE1 BDH 33 # 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 BDH O1 C4 SING N N 1 BDH O1 HO1 SING N N 2 BDH O2 C4 DOUB N N 3 BDH O3 C3 DOUB N N 4 BDH O4 C7 DOUB N N 5 BDH O5 C7 SING N N 6 BDH O5 HO5 SING N N 7 BDH N1 C1 SING N N 8 BDH N1 HN11 SING N N 9 BDH N1 HN12 SING N N 10 BDH N2 C3 SING N N 11 BDH N2 C5 SING N N 12 BDH N2 HN2 SING N N 13 BDH C1 C2 SING N N 14 BDH C1 C4 SING N N 15 BDH C1 H1 SING N N 16 BDH C2 C3 SING N N 17 BDH C2 H21 SING N N 18 BDH C2 H22 SING N N 19 BDH C5 C7 SING N N 20 BDH C5 CB SING N N 21 BDH C5 H5 SING N N 22 BDH CB CG SING N N 23 BDH CB HB1 SING N N 24 BDH CB HB2 SING N N 25 BDH CG ND1 SING Y N 26 BDH CG CD2 DOUB Y N 27 BDH ND1 CE1 SING Y N 28 BDH ND1 HD1 SING N N 29 BDH CD2 NE2 SING Y N 30 BDH CD2 HD2 SING N N 31 BDH CE1 NE2 DOUB Y N 32 BDH CE1 HE1 SING N N 33 # 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 BDH SMILES ACDLabs 10.04 "O=C(O)C(N)CC(=O)NC(C(=O)O)Cc1cncn1" BDH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O" BDH SMILES CACTVS 3.341 "N[CH](CC(=O)N[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O" BDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH]cn1)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N" BDH SMILES "OpenEye OEToolkits" 1.5.0 "c1c([nH]cn1)CC(C(=O)O)NC(=O)CC(C(=O)O)N" BDH InChI InChI 1.03 "InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1" BDH InChIKey InChI 1.03 KABYBYFUSGXITA-BQBZGAKWSA-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 BDH "SYSTEMATIC NAME" ACDLabs 10.04 L-beta-aspartyl-L-histidine BDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[[(2S)-1-hydroxy-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-4-oxo-butanoic 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 BDH "Create component" 2005-02-01 RCSB BDH "Modify descriptor" 2011-06-04 RCSB #