data_MH8 # _chem_comp.id MH8 _chem_comp.name "(2S)-2-amino-2-methylhept-6-enoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-04 _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 157.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MH8 _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 5AGX _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 MH8 N N N 0 1 N N N Y Y N 92.265 85.963 8.129 0.975 1.399 -0.901 N MH8 1 MH8 CA CA C 0 1 N N S Y N N 91.474 86.630 7.096 1.118 0.361 0.127 CA MH8 2 MH8 CB1 CB1 C 0 1 N N N N N N 90.719 85.574 6.271 1.188 1.016 1.508 CB1 MH8 3 MH8 CB2 CB2 C 0 1 N N N N N N 90.481 87.561 7.797 -0.085 -0.582 0.071 CB2 MH8 4 MH8 CG CG C 0 1 N N N N N N 89.716 88.420 6.806 -1.376 0.229 0.199 CG MH8 5 MH8 CD CD C 0 1 N N N N N N 88.674 89.276 7.534 -2.579 -0.714 0.142 CD MH8 6 MH8 CE CE C 0 1 N N N N N N 87.799 88.373 8.376 -3.850 0.086 0.268 CE MH8 7 MH8 CZ CZ C 0 1 N N N N N N 87.470 88.700 9.611 -4.783 -0.019 -0.645 CZ MH8 8 MH8 C C C 0 1 N N N Y N Y 92.400 87.466 6.215 2.382 -0.422 -0.121 C MH8 9 MH8 O O O 0 1 N N N Y N Y 92.267 87.488 5.010 2.417 -1.605 0.121 O MH8 10 MH8 OXT OXT O 0 1 N Y N Y N Y 93.345 88.163 6.842 3.468 0.195 -0.611 OXT MH8 11 MH8 H HN1 H 0 1 N N N Y Y N 92.757 86.648 8.667 1.725 2.072 -0.843 HN1 MH8 12 MH8 H2 HA2 H 0 1 N Y N Y Y N 91.658 85.441 8.729 0.927 0.991 -1.823 HA2 MH8 13 MH8 HB11 HB11 H 0 0 N N N N N N 90.123 86.073 5.493 0.274 1.583 1.688 HB11 MH8 14 MH8 HB12 HB12 H 0 0 N N N N N N 91.442 84.893 5.798 1.294 0.246 2.272 HB12 MH8 15 MH8 HB13 HB13 H 0 0 N N N N N N 90.052 85.000 6.932 2.045 1.688 1.548 HB13 MH8 16 MH8 HB21 HB21 H 0 0 N N N N N N 89.764 86.952 8.368 -0.084 -1.116 -0.879 HB21 MH8 17 MH8 HB22 HB22 H 0 0 N N N N N N 91.034 88.218 8.485 -0.024 -1.299 0.890 HB22 MH8 18 MH8 HG1 HG1 H 0 1 N N N N N N 90.421 89.079 6.277 -1.377 0.763 1.149 HG1 MH8 19 MH8 HG2 HG2 H 0 1 N N N N N N 89.207 87.769 6.080 -1.437 0.946 -0.620 HG2 MH8 20 MH8 HD1 HD1 H 0 1 N N N N N N 89.183 90.005 8.181 -2.578 -1.247 -0.808 HD1 MH8 21 MH8 HD2 HD2 H 0 1 N N N N N N 88.054 89.809 6.798 -2.518 -1.430 0.961 HD2 MH8 22 MH8 HE HE H 0 1 N N N N N N 87.438 87.445 7.959 -3.992 0.745 1.112 HE MH8 23 MH8 HZ1 HZ1 H 0 1 N N N N N N 86.844 88.042 10.195 -4.641 -0.678 -1.489 HZ1 MH8 24 MH8 HZ2 HZ2 H 0 1 N Y N N N N 87.826 89.626 10.038 -5.694 0.554 -0.555 HZ2 MH8 25 MH8 HXT HXT H 0 1 N Y N Y N Y 93.858 88.646 6.205 4.255 -0.348 -0.754 HXT MH8 26 # 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 MH8 N CA SING N N 1 MH8 CA CB1 SING N N 2 MH8 CA CB2 SING N N 3 MH8 CA C SING N N 4 MH8 CB2 CG SING N N 5 MH8 CG CD SING N N 6 MH8 CD CE SING N N 7 MH8 CE CZ DOUB N N 8 MH8 C O DOUB N N 9 MH8 C OXT SING N N 10 MH8 N H SING N N 11 MH8 N H2 SING N N 12 MH8 CB1 HB11 SING N N 13 MH8 CB1 HB12 SING N N 14 MH8 CB1 HB13 SING N N 15 MH8 CB2 HB21 SING N N 16 MH8 CB2 HB22 SING N N 17 MH8 CG HG1 SING N N 18 MH8 CG HG2 SING N N 19 MH8 CD HD1 SING N N 20 MH8 CD HD2 SING N N 21 MH8 CE HE SING N N 22 MH8 CZ HZ1 SING N N 23 MH8 CZ HZ2 SING N N 24 MH8 OXT HXT SING N N 25 # 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 MH8 SMILES ACDLabs 12.01 "O=C(O)C(N)(CCC/C=C)C" MH8 InChI InChI 1.03 "InChI=1S/C8H15NO2/c1-3-4-5-6-8(2,9)7(10)11/h3H,1,4-6,9H2,2H3,(H,10,11)/t8-/m0/s1" MH8 InChIKey InChI 1.03 AERCCJGORROTKW-QMMMGPOBSA-N MH8 SMILES_CANONICAL CACTVS 3.385 "C[C@](N)(CCCC=C)C(O)=O" MH8 SMILES CACTVS 3.385 "C[C](N)(CCCC=C)C(O)=O" MH8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@](CCCC=C)(C(=O)O)N" MH8 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCCC=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 MH8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-2-methylhept-6-enoic acid" MH8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-2-methyl-hept-6-enoic 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 MH8 "Create component" 2015-02-04 EBI MH8 "Modify atom id" 2015-02-18 EBI MH8 "Initial release" 2015-09-09 RCSB MH8 "Modify backbone" 2023-11-03 PDBE #