data_BC8 # _chem_comp.id BC8 _chem_comp.name "beta-citryl-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-01 _chem_comp.pdbx_modified_date 2016-05-27 _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 321.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BC8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5BQR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BC8 OAA O1 O 0 1 N N N 31.762 22.527 46.092 -5.453 -0.456 0.262 OAA BC8 1 BC8 CAB C1 C 0 1 N N N 30.759 22.108 45.499 -4.206 -0.182 0.678 CAB BC8 2 BC8 OAH O2 O 0 1 N N N 29.753 22.783 45.190 -4.033 0.453 1.691 OAH BC8 3 BC8 CAC C2 C 0 1 N N N 30.708 20.618 45.200 -3.023 -0.666 -0.120 CAC BC8 4 BC8 CAD C3 C 0 1 N N N 31.622 19.892 44.179 -1.736 -0.092 0.477 CAD BC8 5 BC8 CAE C4 C 0 1 N N N 30.838 18.872 43.326 -1.750 1.433 0.348 CAE BC8 6 BC8 CAF C5 C 0 1 N N N 30.182 17.764 44.185 -1.775 1.813 -1.110 CAF BC8 7 BC8 OAL O3 O 0 1 N N N 30.838 17.248 45.144 -1.754 3.107 -1.467 OAL BC8 8 BC8 OAV O4 O 0 1 N N N 29.006 17.490 43.863 -1.813 0.953 -1.958 OAV BC8 9 BC8 OAI O5 O 0 1 N N N 32.570 19.144 44.923 -1.649 -0.452 1.857 OAI BC8 10 BC8 CAJ C6 C 0 1 N N N 32.438 20.740 43.166 -0.547 -0.648 -0.264 CAJ BC8 11 BC8 OAK O6 O 0 1 N N N 32.178 21.910 42.805 -0.684 -1.095 -1.383 OAK BC8 12 BC8 N N1 N 0 1 N N N 33.492 20.037 42.699 0.669 -0.647 0.317 N BC8 13 BC8 CA C7 C 0 1 N N S 34.419 20.495 41.633 1.843 -1.085 -0.441 CA BC8 14 BC8 C C8 C 0 1 N N N 33.635 20.442 40.320 1.964 -2.585 -0.359 C BC8 15 BC8 O O7 O 0 1 N N N 33.878 21.311 39.465 1.152 -3.223 0.269 O BC8 16 BC8 OXT O8 O 0 1 N N N 32.784 19.536 40.202 2.973 -3.213 -0.983 OXT BC8 17 BC8 CB C9 C 0 1 N N N 35.664 19.577 41.485 3.100 -0.439 0.146 CB BC8 18 BC8 CG C10 C 0 1 N N N 35.414 18.508 40.426 3.034 1.077 -0.051 CG BC8 19 BC8 CD C11 C 0 1 N N N 36.734 17.725 40.166 4.271 1.713 0.528 CD BC8 20 BC8 OE1 O9 O 0 1 N N N 37.666 18.274 39.527 5.119 1.024 1.044 OE1 BC8 21 BC8 OE2 O10 O 0 1 N N N 36.752 16.529 40.518 4.431 3.044 0.470 OE2 BC8 22 BC8 H1 H1 H 0 1 N N N 31.655 23.452 46.282 -6.180 -0.125 0.807 H1 BC8 23 BC8 H2 H2 H 0 1 N N N 29.678 20.419 44.868 -2.984 -1.755 -0.087 H2 BC8 24 BC8 H3 H3 H 0 1 N N N 30.886 20.118 46.163 -3.122 -0.337 -1.154 H3 BC8 25 BC8 H4 H4 H 0 1 N N N 30.049 19.405 42.775 -2.636 1.831 0.842 H4 BC8 26 BC8 H5 H5 H 0 1 N N N 31.531 18.402 42.612 -0.857 1.845 0.816 H5 BC8 27 BC8 H6 H6 H 0 1 N N N 30.296 16.610 45.592 -1.771 3.302 -2.414 H6 BC8 28 BC8 H7 H7 H 0 1 N N N 32.118 18.605 45.561 -1.635 -1.406 2.014 H7 BC8 29 BC8 H8 H8 H 0 1 N N N 33.662 19.138 43.102 0.767 -0.357 1.237 H8 BC8 30 BC8 H9 H9 H 0 1 N N N 34.747 21.527 41.828 1.735 -0.786 -1.484 H9 BC8 31 BC8 H10 H10 H 0 1 N N N 32.352 19.614 39.359 3.009 -4.176 -0.901 H10 BC8 32 BC8 H11 H11 H 0 1 N N N 35.872 19.090 42.449 3.161 -0.665 1.211 H11 BC8 33 BC8 H12 H12 H 0 1 N N N 36.530 20.186 41.187 3.981 -0.833 -0.360 H12 BC8 34 BC8 H13 H13 H 0 1 N N N 35.080 18.986 39.493 2.973 1.303 -1.115 H13 BC8 35 BC8 H14 H14 H 0 1 N N N 34.638 17.813 40.781 2.152 1.470 0.456 H14 BC8 36 BC8 H15 H15 H 0 1 N N N 37.562 16.125 40.229 5.242 3.406 0.854 H15 BC8 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 BC8 O C DOUB N N 1 BC8 OE1 CD DOUB N N 2 BC8 CD CG SING N N 3 BC8 CD OE2 SING N N 4 BC8 OXT C SING N N 5 BC8 C CA SING N N 6 BC8 CG CB SING N N 7 BC8 CB CA SING N N 8 BC8 CA N SING N N 9 BC8 N CAJ SING N N 10 BC8 OAK CAJ DOUB N N 11 BC8 CAJ CAD SING N N 12 BC8 CAE CAD SING N N 13 BC8 CAE CAF SING N N 14 BC8 OAV CAF DOUB N N 15 BC8 CAD OAI SING N N 16 BC8 CAD CAC SING N N 17 BC8 CAF OAL SING N N 18 BC8 OAH CAB DOUB N N 19 BC8 CAC CAB SING N N 20 BC8 CAB OAA SING N N 21 BC8 OAA H1 SING N N 22 BC8 CAC H2 SING N N 23 BC8 CAC H3 SING N N 24 BC8 CAE H4 SING N N 25 BC8 CAE H5 SING N N 26 BC8 OAL H6 SING N N 27 BC8 OAI H7 SING N N 28 BC8 N H8 SING N N 29 BC8 CA H9 SING N N 30 BC8 OXT H10 SING N N 31 BC8 CB H11 SING N N 32 BC8 CB H12 SING N N 33 BC8 CG H13 SING N N 34 BC8 CG H14 SING N N 35 BC8 OE2 H15 SING N N 36 # 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 BC8 SMILES ACDLabs 12.01 "OC(=O)CC(O)(CC(O)=O)C(=O)NC(C(=O)O)CCC(O)=O" BC8 InChI InChI 1.03 "InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1" BC8 InChIKey InChI 1.03 GAQNUGISBQJMKO-YFKPBYRVSA-N BC8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O" BC8 SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O" BC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O" BC8 SMILES "OpenEye OEToolkits" 1.9.2 "C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O" # 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 BC8 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid" BC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-3-oxidanyl-pentanedioic 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 BC8 "Create component" 2015-06-01 EBI BC8 "Initial release" 2016-06-01 RCSB #