data_ZDR # _chem_comp.id ZDR _chem_comp.name "(2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-13 _chem_comp.pdbx_modified_date 2012-01-05 _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 204.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZDR _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 2GKJ _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 ZDR CAN CAN C 0 1 N N N 21.696 12.783 9.984 2.361 0.207 -1.776 CAN ZDR 1 ZDR CAT CAT C 0 1 N N R 23.100 13.411 9.971 2.329 0.232 -0.246 CAT ZDR 2 ZDR NAC NAC N 0 1 N N N 23.921 12.544 9.228 2.366 1.624 0.222 NAC ZDR 3 ZDR CAQ CAQ C 0 1 N N N 23.582 13.544 11.344 3.523 -0.512 0.294 CAQ ZDR 4 ZDR OAF OAF O 0 1 N N N 23.614 14.628 11.984 4.699 0.119 0.437 OAF ZDR 5 ZDR OAH OAH O 0 1 N N N 24.040 12.487 11.844 3.422 -1.677 0.598 OAH ZDR 6 ZDR CAM CAM C 0 1 N N N 22.993 14.742 9.327 1.044 -0.438 0.247 CAM ZDR 7 ZDR CAJ CAJ C 0 1 N N N 23.554 14.847 7.896 -0.168 0.317 -0.301 CAJ ZDR 8 ZDR CAK CAK C 0 1 N N N 23.360 16.250 7.282 -1.452 -0.352 0.193 CAK ZDR 9 ZDR CAS CAS C 0 1 N N S 21.962 16.503 6.706 -2.664 0.403 -0.355 CAS ZDR 10 ZDR NAB NAB N 0 1 N N N 21.703 15.643 5.571 -2.692 1.759 0.208 NAB ZDR 11 ZDR CAP CAP C 0 1 N N N 21.849 17.929 6.214 -3.926 -0.326 0.029 CAP ZDR 12 ZDR OAE OAE O 0 1 N N N 21.846 18.829 7.074 -4.320 -1.401 -0.673 OAE ZDR 13 ZDR OAG OAG O 0 1 N N N 21.781 18.194 4.984 -4.583 0.056 0.968 OAG ZDR 14 ZDR HAN1 1HAN H 0 0 N N N 21.370 12.633 11.024 3.276 0.684 -2.128 HAN1 ZDR 15 ZDR HAN2 2HAN H 0 0 N N N 20.990 13.453 9.472 2.333 -0.826 -2.123 HAN2 ZDR 16 ZDR HAN3 3HAN H 0 0 N N N 21.724 11.813 9.465 1.497 0.745 -2.167 HAN3 ZDR 17 ZDR HAC1 1HAC H 0 0 N N N 24.116 12.952 8.336 2.345 1.667 1.230 HAC1 ZDR 18 ZDR HAC2 2HAC H 0 0 N N N 24.778 12.394 9.720 3.173 2.107 -0.145 HAC2 ZDR 19 ZDR HOAF HOAF H 0 0 N N N 24.016 14.484 12.832 5.436 -0.399 0.787 HOAF ZDR 20 ZDR HAM1 1HAM H 0 0 N N N 21.924 14.999 9.280 1.017 -1.471 -0.100 HAM1 ZDR 21 ZDR HAM2 2HAM H 0 0 N N N 23.603 15.422 9.940 1.021 -0.420 1.337 HAM2 ZDR 22 ZDR HAJ1 1HAJ H 0 0 N N N 24.631 14.628 7.928 -0.140 1.350 0.046 HAJ1 ZDR 23 ZDR HAJ2 2HAJ H 0 0 N N N 23.006 14.129 7.269 -0.145 0.299 -1.390 HAJ2 ZDR 24 ZDR HAK1 1HAK H 0 0 N N N 23.537 16.992 8.074 -1.480 -1.385 -0.154 HAK1 ZDR 25 ZDR HAK2 2HAK H 0 0 N N N 24.067 16.328 6.443 -1.475 -0.335 1.283 HAK2 ZDR 26 ZDR HAS HAS H 0 1 N N N 21.240 16.302 7.511 -2.595 0.462 -1.442 HAS ZDR 27 ZDR HAB1 1HAB H 0 0 N N N 21.643 16.196 4.740 -2.756 1.731 1.214 HAB1 ZDR 28 ZDR HAB2 2HAB H 0 0 N N N 22.447 14.981 5.478 -1.887 2.290 -0.089 HAB2 ZDR 29 ZDR HOAE HOAE H 0 0 N N N 21.787 19.676 6.647 -5.136 -1.836 -0.389 HOAE ZDR 30 # 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 ZDR CAN CAT SING N N 1 ZDR CAN HAN1 SING N N 2 ZDR CAN HAN2 SING N N 3 ZDR CAN HAN3 SING N N 4 ZDR CAT NAC SING N N 5 ZDR CAT CAQ SING N N 6 ZDR CAT CAM SING N N 7 ZDR NAC HAC1 SING N N 8 ZDR NAC HAC2 SING N N 9 ZDR CAQ OAF SING N N 10 ZDR CAQ OAH DOUB N N 11 ZDR OAF HOAF SING N N 12 ZDR CAM CAJ SING N N 13 ZDR CAM HAM1 SING N N 14 ZDR CAM HAM2 SING N N 15 ZDR CAJ CAK SING N N 16 ZDR CAJ HAJ1 SING N N 17 ZDR CAJ HAJ2 SING N N 18 ZDR CAK CAS SING N N 19 ZDR CAK HAK1 SING N N 20 ZDR CAK HAK2 SING N N 21 ZDR CAS NAB SING N N 22 ZDR CAS CAP SING N N 23 ZDR CAS HAS SING N N 24 ZDR NAB HAB1 SING N N 25 ZDR NAB HAB2 SING N N 26 ZDR CAP OAE SING N N 27 ZDR CAP OAG DOUB N N 28 ZDR OAE HOAE SING N N 29 # 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 ZDR SMILES ACDLabs 10.04 "O=C(O)C(N)(CCCC(N)C(=O)O)C" ZDR InChI InChI 1.03 "InChI=1S/C8H16N2O4/c1-8(10,7(13)14)4-2-3-5(9)6(11)12/h5H,2-4,9-10H2,1H3,(H,11,12)(H,13,14)/t5-,8+/m0/s1" ZDR InChIKey InChI 1.03 TVZGBXIJPFGQBJ-YLWLKBPMSA-N ZDR SMILES_CANONICAL CACTVS 3.385 "C[C@@](N)(CCC[C@H](N)C(O)=O)C(O)=O" ZDR SMILES CACTVS 3.385 "C[C](N)(CCC[CH](N)C(O)=O)C(O)=O" ZDR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@@](CCC[C@@H](C(=O)O)N)(C(=O)O)N" ZDR SMILES "OpenEye OEToolkits" 1.7.5 "CC(CCCC(C(=O)O)N)(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 ZDR "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,6S)-2,6-diamino-2-methylheptanedioic acid" ZDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,6S)-2,6-diamino-2-methyl-heptanedioic 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 ZDR "Create component" 2006-04-13 EBI ZDR "Modify descriptor" 2011-06-04 RCSB ZDR "Modify descriptor" 2012-01-05 RCSB ZDR "Modify coordinates" 2012-01-05 RCSB #