data_SDR # _chem_comp.id SDR _chem_comp.name "(2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-15 _chem_comp.pdbx_modified_date 2011-09-30 _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 330.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SDR _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 3SJE _chem_comp.pdbx_subcomponent_list "ACE ASP AN8" _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 SDR CAR CAR C 0 1 N N N 20.176 43.654 46.241 3.239 -1.737 -1.802 C ACE 1 SDR OAC OAC O 0 1 N N N 19.897 44.500 47.124 2.155 -2.247 -1.995 O ACE 2 SDR CAB CAB C 0 1 N N N 21.180 42.529 46.531 4.413 -2.114 -2.668 CH3 ACE 3 SDR NAP NAP N 0 1 N N N 19.794 43.723 44.948 3.393 -0.834 -0.814 N ASP 4 SDR CAW CAW C 0 1 N N S 18.885 44.778 44.410 2.282 -0.548 0.097 CA ASP 5 SDR CAU CAU C 0 1 N N N 18.083 44.285 43.173 1.407 0.525 -0.499 C ASP 6 SDR OAF OAF O 0 1 N N N 18.411 43.311 42.490 1.685 1.003 -1.578 O ASP 7 SDR CAO CAO C 0 1 N N N 19.703 46.031 43.989 2.834 -0.068 1.441 CB ASP 8 SDR CAS CAS C 0 1 N N N 20.360 46.739 45.203 3.596 -1.189 2.100 CG ASP 9 SDR OAD OAD O 0 1 N N N 21.563 46.449 45.470 3.757 -2.235 1.517 OD1 ASP 10 SDR OAG OAG O 0 1 N N N 19.657 47.550 45.825 4.095 -1.026 3.335 OD2 ASP 11 SDR C C C 0 1 N N N 17.028 44.626 40.341 0.030 3.350 -0.069 C AN8 12 SDR N N N 0 1 N N N 16.997 44.970 42.852 0.317 0.952 0.168 N AN8 13 SDR O O O 0 1 N N N 16.675 43.899 39.397 1.038 3.436 0.592 O AN8 14 SDR CA CA C 0 1 N N S 16.205 44.553 41.669 -0.534 1.995 -0.412 CA AN8 15 SDR CB CB C 0 1 N N N 15.017 45.506 41.611 -1.949 1.873 0.156 CB AN8 16 SDR CAA CAA C 0 1 N N N 11.602 49.351 39.727 -8.050 -2.468 0.498 CAA AN8 17 SDR CAI CAI C 0 1 N N N 13.096 49.706 39.726 -6.635 -2.345 -0.070 CAI AN8 18 SDR CAJ CAJ C 0 1 N N N 13.925 48.542 40.271 -6.017 -1.021 0.384 CAJ AN8 19 SDR CAK CAK C 0 1 N N N 13.613 47.266 39.505 -4.601 -0.898 -0.184 CAK AN8 20 SDR CAL CAL C 0 1 N N N 12.966 46.181 40.367 -3.983 0.426 0.270 CAL AN8 21 SDR CAM CAM C 0 1 N N N 13.963 45.050 40.615 -2.567 0.548 -0.298 CAM AN8 22 SDR OXT OXT O 0 1 N N N 18.007 45.406 40.299 -0.592 4.462 -0.492 OXT AN8 23 SDR HAB HAB H 0 1 N N N 21.551 42.625 47.562 4.936 -2.961 -2.224 H1 ACE 24 SDR HABA HABA H 0 0 N N N 20.684 41.555 46.409 4.059 -2.387 -3.662 H2 ACE 25 SDR HABB HABB H 0 0 N N N 22.024 42.601 45.830 5.095 -1.267 -2.746 H3 ACE 26 SDR HNAP HNAP H 0 0 N N N 20.139 43.029 44.316 4.240 -0.373 -0.706 H ASP 27 SDR HAW HAW H 0 1 N N N 18.179 45.026 45.216 1.694 -1.454 0.248 HA ASP 28 SDR HAO HAO H 0 1 N N N 20.497 45.714 43.297 2.010 0.239 2.084 HB2 ASP 29 SDR HAOA HAOA H 0 0 N N N 19.025 46.742 43.494 3.502 0.778 1.277 HB3 ASP 30 SDR HOAG HOAG H 0 0 N N N 20.161 47.925 46.538 4.575 -1.773 3.717 HD2 ASP 31 SDR HN HN H 0 1 N N N 16.714 45.758 43.399 0.095 0.569 1.031 HN AN8 32 SDR HA HA H 0 1 N N N 15.896 43.502 41.768 -0.565 1.878 -1.495 HA AN8 33 SDR HB HB H 0 1 N N N 14.558 45.555 42.609 -1.908 1.900 1.244 HB AN8 34 SDR HBA HBA H 0 1 N N N 15.379 46.499 41.308 -2.559 2.701 -0.206 HBA AN8 35 SDR HAA HAA H 0 1 N N N 11.023 50.199 39.332 -8.009 -2.440 1.586 HAA AN8 36 SDR HAAA HAAA H 0 0 N N N 11.435 48.467 39.094 -8.660 -1.640 0.136 HAAA AN8 37 SDR HAAB HAAB H 0 0 N N N 11.278 49.133 40.755 -8.491 -3.411 0.175 HAAB AN8 38 SDR HAI HAI H 0 1 N N N 13.414 49.923 38.696 -6.025 -3.173 0.292 HAI AN8 39 SDR HAIA HAIA H 0 0 N N N 13.256 50.590 40.360 -6.676 -2.373 -1.159 HAIA AN8 40 SDR HAJ HAJ H 0 1 N N N 14.994 48.777 40.161 -6.626 -0.193 0.022 HAJ AN8 41 SDR HAJA HAJA H 0 0 N N N 13.684 48.393 41.334 -5.976 -0.993 1.472 HAJA AN8 42 SDR HAK HAK H 0 1 N N N 12.918 47.517 38.690 -3.992 -1.727 0.178 HAK AN8 43 SDR HAKA HAKA H 0 0 N N N 14.557 46.868 39.104 -4.642 -0.926 -1.273 HAKA AN8 44 SDR HAL HAL H 0 1 N N N 12.661 46.615 41.331 -4.592 1.254 -0.092 HAL AN8 45 SDR HALA HALA H 0 0 N N N 12.083 45.781 39.847 -3.942 0.454 1.358 HALA AN8 46 SDR HAM HAM H 0 1 N N N 14.450 44.778 39.667 -2.609 0.521 -1.387 HAM AN8 47 SDR HAMA HAMA H 0 0 N N N 13.431 44.176 41.020 -1.958 -0.280 0.064 HAMA AN8 48 SDR HXT HXT H 0 1 N N N 18.422 45.349 39.446 -0.193 5.308 -0.247 HXT AN8 49 # 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 SDR O C DOUB N N 1 SDR OXT C SING N N 2 SDR C CA SING N N 3 SDR CA N SING N N 4 SDR N CAU SING N N 5 SDR N HN SING N N 6 SDR CB CA SING N N 7 SDR CA HA SING N N 8 SDR CAM CB SING N N 9 SDR CB HB SING N N 10 SDR CB HBA SING N N 11 SDR CAI CAA SING N N 12 SDR CAA HAA SING N N 13 SDR CAA HAAA SING N N 14 SDR CAA HAAB SING N N 15 SDR CAR CAB SING N N 16 SDR CAB HAB SING N N 17 SDR CAB HABA SING N N 18 SDR CAB HABB SING N N 19 SDR CAR OAC DOUB N N 20 SDR CAS OAD DOUB N N 21 SDR OAF CAU DOUB N N 22 SDR CAS OAG SING N N 23 SDR OAG HOAG SING N N 24 SDR CAI CAJ SING N N 25 SDR CAI HAI SING N N 26 SDR CAI HAIA SING N N 27 SDR CAK CAJ SING N N 28 SDR CAJ HAJ SING N N 29 SDR CAJ HAJA SING N N 30 SDR CAK CAL SING N N 31 SDR CAK HAK SING N N 32 SDR CAK HAKA SING N N 33 SDR CAL CAM SING N N 34 SDR CAL HAL SING N N 35 SDR CAL HALA SING N N 36 SDR CAM HAM SING N N 37 SDR CAM HAMA SING N N 38 SDR CAO CAW SING N N 39 SDR CAO CAS SING N N 40 SDR CAO HAO SING N N 41 SDR CAO HAOA SING N N 42 SDR CAW NAP SING N N 43 SDR NAP CAR SING N N 44 SDR NAP HNAP SING N N 45 SDR CAU CAW SING N N 46 SDR CAW HAW SING N N 47 SDR OXT HXT SING N N 48 # 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 SDR SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CCCCCCC)C(NC(=O)C)CC(=O)O" SDR InChI InChI 1.03 "InChI=1S/C15H26N2O6/c1-3-4-5-6-7-8-11(15(22)23)17-14(21)12(9-13(19)20)16-10(2)18/h11-12H,3-9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t11-,12-/m0/s1" SDR InChIKey InChI 1.03 IRKQLRPKWIMPEM-RYUDHWBXSA-N SDR SMILES_CANONICAL CACTVS 3.370 "CCCCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O" SDR SMILES CACTVS 3.370 "CCCCCCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O" SDR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C" SDR SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C" # 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 SDR "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid" SDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]nonanoic 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 SDR "Create component" 2011-07-15 RCSB #