data_0XQ # _chem_comp.id 0XQ _chem_comp.name "(2R)-2,8-diamino-2-methyloctanoic acid" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-29 _chem_comp.pdbx_modified_date 2023-11-03 _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 188.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0XQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4GMB _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 0XQ CA CAD C 0 1 N N R Y N N 7.153 -11.945 -3.950 -2.300 0.361 0.078 CAD 0XQ 1 0XQ C CAE C 0 1 N N N Y N Y 7.427 -12.819 -5.183 -3.523 -0.511 -0.044 CAE 0XQ 2 0XQ CAZ CAZ C 0 1 N N N N N N 7.604 -12.654 -2.683 -1.043 -0.502 -0.056 CAZ 0XQ 3 0XQ N NAC N 0 1 N N N Y Y N 7.897 -10.693 -4.108 -2.313 1.375 -0.984 NAC 0XQ 4 0XQ O OAG O 0 1 N N N Y N Y 7.689 -13.999 -5.032 -3.457 -1.686 0.229 OAG 0XQ 5 0XQ CBA CBA C 0 1 N N N N N N 5.656 -11.744 -3.910 -2.301 1.052 1.443 CBA 0XQ 6 0XQ C01 C01 C 0 1 N N N N N N 9.709 -13.767 -0.090 3.954 -0.457 -0.075 C01 0XQ 7 0XQ C02 C02 C 0 1 N N N N N N 10.748 -13.354 -1.152 5.195 0.428 0.050 C02 0XQ 8 0XQ N02 N02 N 0 1 N N N N N N 10.593 -13.930 -2.502 6.402 -0.400 -0.079 N02 0XQ 9 0XQ C3 C3 C 0 1 N N N N N N 8.472 -12.877 0.071 2.697 0.406 0.059 C3 0XQ 10 0XQ C05 C05 C 0 1 N N N N N N 6.574 -13.177 -1.666 0.199 0.383 0.069 C05 0XQ 11 0XQ C06 C06 C 0 1 N N N N N N 7.120 -13.487 -0.281 1.455 -0.479 -0.065 C06 0XQ 12 0XQ H7 H7 H 0 1 N N N N N N 8.198 -13.523 -3.004 -1.033 -1.254 0.733 H7 0XQ 13 0XQ H H8 H 0 1 N N N Y Y N 7.734 -10.106 -3.315 -2.312 0.944 -1.896 H8 0XQ 14 0XQ H13 H13 H 0 1 N N N N N N 5.392 -11.121 -3.043 -1.416 1.683 1.532 H13 0XQ 15 0XQ H14 H14 H 0 1 N N N N N N 5.328 -11.244 -4.834 -3.196 1.667 1.538 H14 0XQ 16 0XQ H15 H15 H 0 1 N N N N N N 5.157 -12.721 -3.825 -2.291 0.299 2.231 H15 0XQ 17 0XQ H41 H41 H 0 1 N N N N N N 9.357 -14.777 -0.348 3.954 -0.950 -1.047 H41 0XQ 18 0XQ H42 H42 H 0 1 N N N N N N 10.224 -13.795 0.882 3.963 -1.210 0.714 H42 0XQ 19 0XQ H43 H43 H 0 1 N N N N N N 11.740 -13.648 -0.778 5.186 1.181 -0.739 H43 0XQ 20 0XQ H44 H44 H 0 1 N N N N N N 10.704 -12.259 -1.251 5.195 0.920 1.022 H44 0XQ 21 0XQ H45 H45 H 0 1 N N N N N N 11.322 -13.589 -3.096 6.395 -0.918 -0.945 H45 0XQ 22 0XQ H46 H46 H 0 1 N N N N N N 8.614 -11.995 -0.571 2.696 0.898 1.032 H46 0XQ 23 0XQ H47 H47 H 0 1 N N N N N N 8.428 -12.561 1.124 2.687 1.158 -0.729 H47 0XQ 24 0XQ H48 H48 H 0 1 N N N N N N 5.788 -12.415 -1.558 0.189 1.136 -0.720 H48 0XQ 25 0XQ H49 H49 H 0 1 N N N N N N 6.388 -13.124 0.455 1.456 -0.972 -1.038 H49 0XQ 26 0XQ H50 H50 H 0 1 N N N N N N 7.214 -14.580 -0.196 1.465 -1.232 0.723 H50 0XQ 27 0XQ H51 H51 H 0 1 N N N N N N 8.250 -11.948 -2.141 -1.043 -0.994 -1.028 H51 0XQ 28 0XQ H34 H34 H 0 1 N N N N N N 6.136 -14.101 -2.072 0.198 0.876 1.041 H34 0XQ 29 0XQ OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.686 0.018 -0.457 OXT 0XQ 30 0XQ HXT HXT H 0 1 N Y N Y N Y ? ? ? -5.442 -0.580 -0.520 HXT 0XQ 31 0XQ H2 H2 H 0 1 N Y N Y Y N 8.874 -10.893 -4.179 -3.099 1.998 -0.880 H2 0XQ 32 0XQ H1 H1 H 0 1 N Y N N N N 10.647 -14.927 -2.447 7.236 0.161 -0.000 H1 0XQ 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 0XQ C O DOUB N N 1 0XQ C CA SING N N 2 0XQ N CA SING N N 3 0XQ CA CBA SING N N 4 0XQ CA CAZ SING N N 5 0XQ CAZ C05 SING N N 6 0XQ N02 C02 SING N N 7 0XQ C05 C06 SING N N 8 0XQ C02 C01 SING N N 9 0XQ C06 C3 SING N N 10 0XQ C01 C3 SING N N 11 0XQ CAZ H7 SING N N 12 0XQ N H SING N N 13 0XQ CBA H13 SING N N 14 0XQ CBA H14 SING N N 15 0XQ CBA H15 SING N N 16 0XQ C01 H41 SING N N 17 0XQ C01 H42 SING N N 18 0XQ C02 H43 SING N N 19 0XQ C02 H44 SING N N 20 0XQ N02 H45 SING N N 21 0XQ C3 H46 SING N N 22 0XQ C3 H47 SING N N 23 0XQ C05 H48 SING N N 24 0XQ C06 H49 SING N N 25 0XQ C06 H50 SING N N 26 0XQ CAZ H51 SING N N 27 0XQ C05 H34 SING N N 28 0XQ C OXT SING N N 29 0XQ OXT HXT SING N N 30 0XQ N H2 SING N N 31 0XQ N02 H1 SING N N 32 # 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 0XQ SMILES ACDLabs 12.01 "O=C(O)C(N)(CCCCCCN)C" 0XQ InChI InChI 1.03 "InChI=1S/C9H20N2O2/c1-9(11,8(12)13)6-4-2-3-5-7-10/h2-7,10-11H2,1H3,(H,12,13)/t9-/m1/s1" 0XQ InChIKey InChI 1.03 ZSOMLUKLVIXWFO-SECBINFHSA-N 0XQ SMILES_CANONICAL CACTVS 3.370 "C[C@@](N)(CCCCCCN)C(O)=O" 0XQ SMILES CACTVS 3.370 "C[C](N)(CCCCCCN)C(O)=O" 0XQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@](CCCCCCN)(C(=O)O)N" 0XQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCCCCCN)(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 0XQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,8-diamino-2-methyloctanoic acid" 0XQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2,8-bis(azanyl)-2-methyl-octanoic 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 0XQ "Create component" 2012-08-29 RCSB 0XQ "Initial release" 2014-02-19 RCSB 0XQ "Modify backbone" 2023-11-03 PDBE #