data_CFD # _chem_comp.id CFD _chem_comp.name "(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _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 2008-12-17 _chem_comp.pdbx_modified_date 2024-09-27 _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 CFD _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 2KBU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 CFD N N N 0 1 N N N Y Y N 11.696 2.887 0.460 3.019 1.405 0.083 N CFD 1 CFD CA CA C 0 1 N N R N Y N 12.840 3.738 0.744 2.433 0.139 0.543 CA CFD 2 CFD C C C 0 1 N N N N Y Y 10.772 7.769 1.740 -2.254 0.471 0.049 C CFD 3 CFD O O O 0 1 N N N N Y Y 10.303 8.712 2.375 -1.945 1.450 0.687 O CFD 4 CFD CB2 CB2 C 0 1 N N N N N N 13.944 2.903 1.398 3.387 -1.012 0.217 CB2 CFD 5 CFD CB1 CB1 C 0 1 N N N N Y N 12.453 4.937 1.606 1.116 -0.088 -0.154 CB1 CFD 6 CFD CG1 CG1 C 0 1 N N N N Y N 12.665 6.186 1.108 0.031 -0.296 0.549 CG1 CFD 7 CFD CG2 CG2 C 0 1 N N N N N N 11.777 4.659 2.948 1.048 -0.075 -1.660 CG2 CFD 8 CFD CD CD C 0 1 N N R N Y N 12.279 7.473 1.831 -1.261 -0.645 -0.145 CD CFD 9 CFD CE CE C 0 1 N N N N N N 13.088 8.643 1.254 -1.824 -1.938 0.447 CE CFD 10 CFD H HN H 0 1 N N N Y Y N 10.974 3.431 0.033 3.871 1.612 0.583 H CFD 11 CFD HA HA H 0 1 N N N N Y N 13.234 4.124 -0.207 2.271 0.182 1.620 HA CFD 12 CFD H1G1 H1G1 H 0 0 N N N N Y N 13.136 6.271 0.140 0.061 -0.217 1.625 H1G1 CFD 13 CFD HD HD H 0 1 N N N N Y N 12.543 7.364 2.893 -1.075 -0.784 -1.210 HD CFD 14 CFD H2 HNA H 0 1 N Y N Y Y N 11.972 2.153 -0.161 3.178 1.389 -0.913 H2 CFD 15 CFD HB2 HB2 H 0 1 N N N N N N 14.811 3.545 1.614 4.340 -0.849 0.721 HB2 CFD 16 CFD HB2A HB2A H 0 0 N N N N N N 13.568 2.468 2.336 2.953 -1.952 0.557 HB2A CFD 17 CFD HB2B HB2B H 0 0 N N N N N N 14.247 2.096 0.715 3.549 -1.056 -0.860 HB2B CFD 18 CFD HG2 HG2 H 0 1 N N N N N N 11.559 5.611 3.453 1.126 -1.095 -2.036 HG2 CFD 19 CFD HG2A HG2A H 0 0 N N N N N N 10.839 4.110 2.779 0.100 0.358 -1.977 HG2A CFD 20 CFD HG2B HG2B H 0 0 N N N N N N 12.447 4.055 3.578 1.870 0.521 -2.055 HG2B CFD 21 CFD HE HE H 0 1 N N N N N N 14.162 8.417 1.326 -2.010 -1.799 1.512 HE CFD 22 CFD HEA HEA H 0 1 N N N N N N 12.815 8.793 0.199 -2.759 -2.191 -0.055 HEA CFD 23 CFD HEB HEB H 0 1 N N N N N N 12.867 9.558 1.823 -1.106 -2.746 0.306 HEB CFD 24 CFD OXT OXT O 0 1 N Y N N Y Y ? ? ? -3.482 0.378 -0.484 O1 CFD 25 CFD HXT HXT H 0 1 N Y N N Y Y ? ? ? -4.084 1.119 -0.333 H1 CFD 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 CFD N CA SING N N 1 CFD N H SING N N 2 CFD N H2 SING N N 3 CFD HA CA SING N N 4 CFD CA CB2 SING N N 5 CFD CA CB1 SING N N 6 CFD C CD SING N N 7 CFD C O DOUB N N 8 CFD CB2 HB2 SING N N 9 CFD CB2 HB2A SING N N 10 CFD CB2 HB2B SING N N 11 CFD CG1 CB1 DOUB N E 12 CFD CB1 CG2 SING N N 13 CFD H1G1 CG1 SING N N 14 CFD CG1 CD SING N N 15 CFD CG2 HG2 SING N N 16 CFD CG2 HG2A SING N N 17 CFD CG2 HG2B SING N N 18 CFD CE CD SING N N 19 CFD CD HD SING N N 20 CFD CE HE SING N N 21 CFD CE HEA SING N N 22 CFD CE HEB SING N N 23 CFD C OXT SING N N 24 CFD 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 CFD SMILES ACDLabs 10.04 "O=CC(\C=C(/C)C(N)C)C" CFD InChI InChI 1.06 "InChI=1S/C8H15NO2/c1-5(7(3)9)4-6(2)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/b5-4+/t6-,7-/m1/s1" CFD InChIKey InChI 1.06 LUYKEALMMZKHMP-XIMOZBJHSA-N CFD SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N)/C(C)=C/[C@@H](C)C(O)=O" CFD SMILES CACTVS 3.385 "C[CH](N)C(C)=C[CH](C)C(O)=O" CFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](/C=C(\C)/[C@@H](C)N)C(=O)O" CFD SMILES "OpenEye OEToolkits" 2.0.7 "CC(C=C(C)C(C)N)C(=O)O" # 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 CFD "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal" CFD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E},2~{R},5~{R})-5-azanyl-2,4-dimethyl-hex-3-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 CFD "Create component" 2008-12-17 RCSB CFD "Modify descriptor" 2011-06-04 RCSB CFD "Modify backbone" 2023-11-03 PDBE CFD "Other modification" 2024-06-28 PDBE CFD "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id CFD _pdbx_chem_comp_pcm.modified_residue_id ? _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain and backbone" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #