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 O" _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 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 141.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFD _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 2KBU _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 CFD N N N 0 1 N N N Y Y N 11.696 2.887 0.460 2.774 -1.243 -0.571 N CFD 1 CFD CA CA C 0 1 N N R Y N N 12.840 3.738 0.744 2.156 0.090 -0.549 CA CFD 2 CFD C C C 0 1 N N N Y N Y 10.772 7.769 1.740 -2.531 -0.511 -0.546 C CFD 3 CFD O O O 0 1 N N N Y N Y 10.303 8.712 2.375 -3.007 -1.426 0.083 O CFD 4 CFD CB2 CB2 C 0 1 N N N N N N 13.944 2.903 1.398 3.035 1.046 0.259 CB2 CFD 5 CFD CB1 CB1 C 0 1 N N N Y N N 12.453 4.937 1.606 0.793 0.000 0.089 CB1 CFD 6 CFD CG1 CG1 C 0 1 N N N Y N N 12.665 6.186 1.108 -0.261 0.439 -0.553 CG1 CFD 7 CFD CG2 CG2 C 0 1 N N N N N N 11.777 4.659 2.948 0.643 -0.594 1.466 CG2 CFD 8 CFD CD CD C 0 1 N N R Y N N 12.279 7.473 1.831 -1.603 0.465 0.131 CD CFD 9 CFD CE CE C 0 1 N N N N N N 13.088 8.643 1.254 -2.194 1.874 0.043 CE CFD 10 CFD H HN H 0 1 N N N Y Y N 11.206 2.692 1.310 3.661 -1.222 -1.052 HN CFD 11 CFD HA HA H 0 1 N N N Y N N 13.220 4.149 -0.203 2.056 0.461 -1.568 HA CFD 12 CFD H1G1 H1G1 H 0 0 N N N Y N N 13.136 6.271 0.140 -0.168 0.783 -1.573 H1G1 CFD 13 CFD HD HD H 0 1 N N N Y N N 12.513 7.343 2.898 -1.483 0.186 1.178 HD CFD 14 CFD H2 HNA H 0 1 N Y N Y Y N 11.084 3.354 -0.178 2.877 -1.609 0.363 HNA CFD 15 CFD HC H H 0 1 N N N Y N Y 10.132 7.154 1.124 -2.769 -0.393 -1.592 H CFD 16 CFD HB2 HB2 H 0 1 N N N N N N 14.737 2.703 0.663 4.021 1.111 -0.202 HB2 CFD 17 CFD HB2A HB2A H 0 0 N N N N N N 14.365 3.456 2.250 2.576 2.035 0.276 HB2A CFD 18 CFD HB2B HB2B H 0 0 N N N N N N 13.522 1.950 1.751 3.135 0.674 1.279 HB2B CFD 19 CFD HG2 HG2 H 0 1 N N N N N N 12.541 4.592 3.737 0.652 0.204 2.209 HG2 CFD 20 CFD HG2A HG2A H 0 0 N N N N N N 11.078 5.476 3.182 -0.300 -1.137 1.527 HG2A CFD 21 CFD HG2B HG2B H 0 0 N N N N N N 11.225 3.709 2.891 1.469 -1.279 1.658 HG2B CFD 22 CFD HE HE H 0 1 N N N N N N 13.282 9.381 2.046 -1.523 2.580 0.532 HE CFD 23 CFD HEA HEA H 0 1 N N N N N N 14.044 8.268 0.861 -2.314 2.152 -1.004 HEA CFD 24 CFD HEB HEB H 0 1 N N N N N N 12.518 9.118 0.442 -3.165 1.892 0.538 HEB CFD 25 # 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 C HC SING N N 9 CFD CB2 HB2 SING N N 10 CFD CB2 HB2A SING N N 11 CFD CB2 HB2B SING N N 12 CFD CG1 CB1 DOUB N E 13 CFD CB1 CG2 SING N N 14 CFD H1G1 CG1 SING N N 15 CFD CG1 CD SING N N 16 CFD CG2 HG2 SING N N 17 CFD CG2 HG2A SING N N 18 CFD CG2 HG2B SING N N 19 CFD CE CD SING N N 20 CFD CD HD SING N N 21 CFD CE HE SING N N 22 CFD CE HEA SING N N 23 CFD CE HEB SING N N 24 # 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 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](N)/C(C)=C/[C@@H](C)C=O" CFD SMILES CACTVS 3.341 "C[CH](N)C(C)=C[CH](C)C=O" CFD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](\C=C(/C)\[C@@H](C)N)C=O" CFD SMILES "OpenEye OEToolkits" 1.5.0 "CC(C=C(C)C(C)N)C=O" CFD InChI InChI 1.03 "InChI=1S/C8H15NO/c1-6(5-10)4-7(2)8(3)9/h4-6,8H,9H2,1-3H3/b7-4+/t6-,8-/m1/s1" CFD InChIKey InChI 1.03 JOQXFXDINIKPSH-AIVTYHFNSA-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 CFD "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal" CFD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E,2R,5R)-5-amino-2,4-dimethyl-hex-3-enal" # 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 #