data_ZS8 # _chem_comp.id ZS8 _chem_comp.name "(2S)-2-amino-2-methyldec-8-ynoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-06 _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 197.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZS8 _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 5J31 _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.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 ZS8 N N N 0 1 N N N Y Y N -14.100 9.222 -13.803 -2.486 1.445 0.935 N ZS8 1 ZS8 CA CA C 0 1 N N S Y N N -13.602 7.989 -14.314 -2.628 0.423 -0.111 CA ZS8 2 ZS8 C C C 0 1 N N N Y N Y -12.280 7.864 -14.099 -3.941 -0.295 0.064 C ZS8 3 ZS8 O O O 0 1 N N N Y N Y -11.768 6.681 -14.060 -4.024 -1.473 -0.191 O ZS8 4 ZS8 CB2 CB2 C 0 1 N N N N N N -14.409 6.882 -13.681 -2.591 1.091 -1.486 CB2 ZS8 5 ZS8 CB1 CB1 C 0 1 N N N N N N -13.919 8.007 -15.796 -1.479 -0.582 -0.000 CB1 ZS8 6 ZS8 CG1 CG1 C 0 1 N N N N N N -13.225 6.950 -16.606 -0.144 0.163 -0.053 CG1 ZS8 7 ZS8 CD1 CD1 C 0 1 N N N N N N -12.974 7.451 -17.959 1.005 -0.841 0.058 CD1 ZS8 8 ZS8 CZ1 CZ1 C 0 1 N N N N N N -11.898 8.441 -17.963 2.341 -0.097 0.005 CZ1 ZS8 9 ZS8 CE1 CE1 C 0 1 N N N N N N -11.176 8.353 -19.259 3.489 -1.101 0.115 CE1 ZS8 10 ZS8 CT1 CT1 C 0 1 N N N N N N -10.867 9.574 -19.694 4.774 -0.385 0.065 CT1 ZS8 11 ZS8 CI1 CI1 C 0 1 N N N N N N -10.616 10.613 -20.063 5.799 0.187 0.025 CI1 ZS8 12 ZS8 CK1 CK1 C 0 1 N N N N N N -10.355 11.832 -20.487 7.084 0.903 -0.025 CK1 ZS8 13 ZS8 H H1 H 0 1 N N N Y Y N -13.921 9.273 -12.821 -2.508 1.029 1.853 H1 ZS8 14 ZS8 H2 H2 H 0 1 N Y N Y Y N -13.644 9.983 -14.265 -1.643 1.984 0.802 H2 ZS8 15 ZS8 H7 H7 H 0 1 N N N N N N -14.199 6.845 -12.602 -3.409 1.807 -1.565 H7 ZS8 16 ZS8 H8 H8 H 0 1 N N N N N N -15.481 7.073 -13.839 -1.641 1.610 -1.612 H8 ZS8 17 ZS8 H9 H9 H 0 1 N N N N N N -14.136 5.921 -14.141 -2.696 0.333 -2.262 H9 ZS8 18 ZS8 H10 H10 H 0 1 N N N N N N -13.627 8.990 -16.195 -1.558 -1.121 0.943 H10 ZS8 19 ZS8 H11 H11 H 0 1 N N N N N N -15.004 7.870 -15.915 -1.534 -1.288 -0.829 H11 ZS8 20 ZS8 H12 H12 H 0 1 N N N N N N -13.861 6.054 -16.660 -0.065 0.703 -0.996 H12 ZS8 21 ZS8 H13 H13 H 0 1 N N N N N N -12.268 6.692 -16.128 -0.089 0.870 0.775 H13 ZS8 22 ZS8 H14 H14 H 0 1 N N N N N N -13.892 7.917 -18.346 0.927 -1.381 1.001 H14 ZS8 23 ZS8 H15 H15 H 0 1 N N N N N N -12.690 6.609 -18.607 0.951 -1.548 -0.771 H15 ZS8 24 ZS8 H16 H16 H 0 1 N N N N N N -11.202 8.235 -17.137 2.419 0.443 -0.938 H16 ZS8 25 ZS8 H17 H17 H 0 1 N N N N N N -12.322 9.449 -17.843 2.395 0.610 0.833 H17 ZS8 26 ZS8 H18 H18 H 0 1 N N N N N N -11.818 7.854 -20.000 3.411 -1.641 1.059 H18 ZS8 27 ZS8 H19 H19 H 0 1 N N N N N N -10.253 7.771 -19.123 3.435 -1.808 -0.713 H19 ZS8 28 ZS8 H20 H20 H 0 1 N N N N N N -9.299 11.898 -20.788 7.902 0.188 0.053 H20 ZS8 29 ZS8 H21 H21 H 0 1 N N N N N N -10.997 12.065 -21.349 7.162 1.443 -0.969 H21 ZS8 30 ZS8 H22 H22 H 0 1 N Y N N N N -10.551 12.551 -19.678 7.138 1.610 0.803 H22 ZS8 31 ZS8 OXT OXT O 0 1 N Y N Y N Y ? ? ? -5.019 0.374 0.502 OXT ZS8 32 ZS8 HXT H3 H 0 1 N Y N Y N Y ? ? ? -5.839 -0.129 0.599 H3 ZS8 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 ZS8 CK1 CI1 SING N N 1 ZS8 CI1 CT1 TRIP N N 2 ZS8 CT1 CE1 SING N N 3 ZS8 CE1 CZ1 SING N N 4 ZS8 CZ1 CD1 SING N N 5 ZS8 CD1 CG1 SING N N 6 ZS8 CG1 CB1 SING N N 7 ZS8 CB1 CA SING N N 8 ZS8 CA C SING N N 9 ZS8 CA N SING N N 10 ZS8 CA CB2 SING N N 11 ZS8 C O DOUB N N 12 ZS8 N H SING N N 13 ZS8 N H2 SING N N 14 ZS8 CB2 H7 SING N N 15 ZS8 CB2 H8 SING N N 16 ZS8 CB2 H9 SING N N 17 ZS8 CB1 H10 SING N N 18 ZS8 CB1 H11 SING N N 19 ZS8 CG1 H12 SING N N 20 ZS8 CG1 H13 SING N N 21 ZS8 CD1 H14 SING N N 22 ZS8 CD1 H15 SING N N 23 ZS8 CZ1 H16 SING N N 24 ZS8 CZ1 H17 SING N N 25 ZS8 CE1 H18 SING N N 26 ZS8 CE1 H19 SING N N 27 ZS8 CK1 H20 SING N N 28 ZS8 CK1 H21 SING N N 29 ZS8 CK1 H22 SING N N 30 ZS8 C OXT SING N N 31 ZS8 OXT HXT 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 ZS8 SMILES ACDLabs 12.01 "NC(C(=O)O)(C)CCCCCC#CC" ZS8 InChI InChI 1.03 "InChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-11(2,12)10(13)14/h5-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1" ZS8 InChIKey InChI 1.03 IEDCXEQAWYUWSL-NSHDSACASA-N ZS8 SMILES_CANONICAL CACTVS 3.385 "CC#CCCCCC[C@](C)(N)C(O)=O" ZS8 SMILES CACTVS 3.385 "CC#CCCCCC[C](C)(N)C(O)=O" ZS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC#CCCCCC[C@@](C)(C(=O)O)N" ZS8 SMILES "OpenEye OEToolkits" 2.0.4 "CC#CCCCCCC(C)(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 ZS8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-2-methyldec-8-ynoic acid" ZS8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-2-methyl-dec-8-ynoic 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 ZS8 "Create component" 2016-04-06 EBI ZS8 "Initial release" 2016-10-19 RCSB ZS8 "Modify backbone" 2023-11-03 PDBE #