data_8DM # _chem_comp.id 8DM _chem_comp.name "N-(4-aminobenzene-1-carbonyl)-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-25 _chem_comp.pdbx_modified_date 2017-11-17 _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 266.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8DM _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 5UIO _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 8DM C4 C1 C 0 1 Y N N -21.888 -25.432 24.981 4.555 0.953 -0.325 C4 8DM 1 8DM C2 C2 C 0 1 Y N N -20.402 -27.348 25.111 3.237 -0.511 1.043 C2 8DM 2 8DM C6 C3 C 0 1 Y N N -20.361 -25.714 26.868 2.206 0.738 -0.754 C6 8DM 3 8DM C5 C4 C 0 1 Y N N -21.339 -24.992 26.201 3.426 1.294 -1.064 C5 8DM 4 8DM C1 C5 C 0 1 Y N N -19.843 -26.898 26.317 2.101 -0.171 0.303 C1 8DM 5 8DM C3 C6 C 0 1 Y N N -21.384 -26.637 24.442 4.455 0.049 0.729 C3 8DM 6 8DM N4 N1 N 0 1 N N N -22.868 -24.721 24.350 5.788 1.513 -0.643 N4 8DM 7 8DM C C7 C 0 1 N N N -18.808 -27.768 26.944 0.795 -0.770 0.637 C 8DM 8 8DM O O1 O 0 1 N N N -18.597 -28.932 26.523 0.706 -1.560 1.556 O 8DM 9 8DM N N2 N 0 1 N N N -18.041 -27.181 27.922 -0.299 -0.441 -0.078 N 8DM 10 8DM CA C8 C 0 1 N N S -17.019 -27.832 28.748 -1.596 -1.036 0.253 CA 8DM 11 8DM CT C9 C 0 1 N N N -17.246 -27.358 30.174 -1.726 -2.372 -0.433 CT 8DM 12 8DM O1 O2 O 0 1 N N N -17.766 -26.260 30.393 -0.828 -2.784 -1.128 O1 8DM 13 8DM O2 O3 O 0 1 N N N -16.869 -28.016 31.157 -2.841 -3.103 -0.273 O2 8DM 14 8DM CB C10 C 0 1 N N N -15.605 -27.382 28.348 -2.718 -0.109 -0.219 CB 8DM 15 8DM CG C11 C 0 1 N N N -14.707 -28.353 27.621 -2.661 1.202 0.568 CG 8DM 16 8DM CD C12 C 0 1 N N N -13.336 -28.289 28.280 -3.766 2.115 0.104 CD 8DM 17 8DM OE1 O4 O 0 1 N N N -12.945 -29.273 28.959 -3.911 3.329 0.658 OE1 8DM 18 8DM OE2 O5 O 0 1 N N N -12.656 -27.241 28.139 -4.522 1.755 -0.768 OE2 8DM 19 8DM H1 H1 H 0 1 N N N -20.055 -28.280 24.691 3.160 -1.212 1.861 H1 8DM 20 8DM H2 H2 H 0 1 N N N -19.994 -25.363 27.821 1.330 1.003 -1.328 H2 8DM 21 8DM H3 H3 H 0 1 N N N -21.690 -24.065 26.630 3.507 1.995 -1.881 H3 8DM 22 8DM H4 H4 H 0 1 N N N -21.767 -27.006 23.502 5.333 -0.213 1.301 H4 8DM 23 8DM H5 H5 H 0 1 N N N -23.086 -23.905 24.886 5.860 2.139 -1.380 H5 8DM 24 8DM H6 H6 H 0 1 N N N -22.550 -24.448 23.442 6.575 1.276 -0.129 H6 8DM 25 8DM H7 H7 H 0 1 N N N -18.196 -26.207 28.088 -0.228 0.189 -0.812 H7 8DM 26 8DM H8 H8 H 0 1 N N N -17.099 -28.928 28.690 -1.668 -1.173 1.332 H8 8DM 27 8DM H9 H9 H 0 1 N N N -17.057 -27.533 31.953 -2.878 -3.952 -0.733 H9 8DM 28 8DM H10 H10 H 0 1 N N N -15.085 -27.093 29.273 -2.594 0.100 -1.281 H10 8DM 29 8DM H11 H11 H 0 1 N N N -15.718 -26.500 27.700 -3.682 -0.590 -0.053 H11 8DM 30 8DM H12 H12 H 0 1 N N N -14.628 -28.070 26.561 -2.785 0.993 1.631 H12 8DM 31 8DM H13 H13 H 0 1 N N N -15.114 -29.372 27.699 -1.697 1.684 0.402 H13 8DM 32 8DM H14 H14 H 0 1 N N N -12.088 -29.086 29.324 -4.634 3.880 0.326 H14 8DM 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 8DM N4 C4 SING N N 1 8DM C3 C4 DOUB Y N 2 8DM C3 C2 SING Y N 3 8DM C4 C5 SING Y N 4 8DM C2 C1 DOUB Y N 5 8DM C5 C6 DOUB Y N 6 8DM C1 C6 SING Y N 7 8DM C1 C SING N N 8 8DM O C DOUB N N 9 8DM C N SING N N 10 8DM CG CD SING N N 11 8DM CG CB SING N N 12 8DM N CA SING N N 13 8DM OE2 CD DOUB N N 14 8DM CD OE1 SING N N 15 8DM CB CA SING N N 16 8DM CA CT SING N N 17 8DM CT O1 DOUB N N 18 8DM CT O2 SING N N 19 8DM C2 H1 SING N N 20 8DM C6 H2 SING N N 21 8DM C5 H3 SING N N 22 8DM C3 H4 SING N N 23 8DM N4 H5 SING N N 24 8DM N4 H6 SING N N 25 8DM N H7 SING N N 26 8DM CA H8 SING N N 27 8DM O2 H9 SING N N 28 8DM CB H10 SING N N 29 8DM CB H11 SING N N 30 8DM CG H12 SING N N 31 8DM CG H13 SING N N 32 8DM OE1 H14 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 8DM SMILES ACDLabs 12.01 "c1(ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)N" 8DM InChI InChI 1.03 "InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1" 8DM InChIKey InChI 1.03 GADGMZDHLQLZRI-VIFPVBQESA-N 8DM SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" 8DM SMILES CACTVS 3.385 "Nc1ccc(cc1)C(=O)N[CH](CCC(O)=O)C(O)=O" 8DM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N" 8DM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)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 8DM "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-aminobenzene-1-carbonyl)-L-glutamic acid" 8DM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(4-aminophenyl)carbonylamino]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 8DM "Create component" 2017-01-25 RCSB 8DM "Initial release" 2017-11-22 RCSB #