data_298 # _chem_comp.id 298 _chem_comp.name "N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 192.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 298 _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 3BI4 _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.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 298 C1 C1 C 0 1 N N N 18.734 30.842 16.907 4.749 2.959 0.423 C1 298 1 298 C2 C2 C 0 1 N N N 18.910 29.508 16.555 4.927 1.573 -0.142 C2 298 2 298 C3 C3 C 0 1 N N N 19.625 28.659 17.392 3.988 0.650 0.052 C3 298 3 298 C4 C4 C 0 1 N N N 19.813 27.323 17.056 4.161 -0.700 -0.498 C4 298 4 298 N5 N5 N 0 1 N N N 19.315 26.819 15.930 3.296 -1.626 -0.227 N5 298 5 298 C6 C6 C 0 1 N N N 17.903 26.457 16.119 2.083 -1.297 0.528 C6 298 6 298 C7 C7 C 0 1 N N N 17.380 25.740 14.872 0.855 -1.533 -0.354 C7 298 7 298 C8 C8 C 0 1 N N N 18.193 24.477 14.575 -0.411 -1.189 0.434 C8 298 8 298 C9 C9 C 0 1 N N N 17.605 23.709 13.390 -1.639 -1.425 -0.447 C9 298 9 298 N10 N10 N 0 1 N N N 18.400 22.503 13.119 -2.852 -1.096 0.307 N10 298 10 298 C11 C11 C 0 1 N N N 19.386 22.796 12.274 -3.599 -0.106 -0.067 C11 298 11 298 C12 C12 C 0 1 N N N 20.322 21.846 11.884 -4.814 0.223 0.689 C12 298 12 298 C13 C13 C 0 1 N N N 20.302 20.532 12.344 -5.581 1.240 0.305 C13 298 13 298 C14 C14 C 0 1 N N N 19.331 20.091 13.234 -5.203 2.054 -0.906 C14 298 14 298 H1 H1 H 0 1 N N N 18.688 30.930 18.003 5.614 3.570 0.163 H1 298 15 298 H1A H1A H 0 1 N N N 19.579 31.436 16.527 3.848 3.408 0.006 H1A 298 16 298 H1B H1B H 0 1 N N N 17.797 31.216 16.469 4.658 2.900 1.507 H1B 298 17 298 H2 H2 H 0 1 N N N 18.492 29.132 15.633 5.816 1.328 -0.704 H2 298 18 298 H3 H3 H 0 1 N N N 20.039 29.041 18.313 3.099 0.895 0.614 H3 298 19 298 H4 H4 H 0 1 N N N 20.373 26.683 17.721 5.009 -0.922 -1.129 H4 298 20 298 H6 H6 H 0 1 N N N 17.811 25.790 16.989 2.023 -1.931 1.412 H6 298 21 298 H6A H6A H 0 1 N N N 17.313 27.370 16.287 2.117 -0.251 0.832 H6A 298 22 298 H7 H7 H 0 1 N N N 16.330 25.456 15.039 0.916 -0.899 -1.238 H7 298 23 298 H7A H7A H 0 1 N N N 17.471 26.422 14.014 0.821 -2.579 -0.658 H7A 298 24 298 H8 H8 H 0 1 N N N 19.227 24.766 14.335 -0.472 -1.823 1.319 H8 298 25 298 H8A H8A H 0 1 N N N 18.166 23.827 15.462 -0.377 -0.143 0.738 H8A 298 26 298 H9 H9 H 0 1 N N N 16.572 23.415 13.626 -1.579 -0.791 -1.332 H9 298 27 298 H9A H9A H 0 1 N N N 17.621 24.356 12.500 -1.673 -2.471 -0.751 H9A 298 28 298 H11 H11 H 0 1 N N N 19.460 23.799 11.881 -3.328 0.477 -0.935 H11 298 29 298 H12 H12 H 0 1 N N N 21.099 22.140 11.194 -5.085 -0.360 1.557 H12 298 30 298 H13 H13 H 0 1 N N N 21.058 19.841 12.001 -6.475 1.483 0.861 H13 298 31 298 H14 H14 H 0 1 N N N 19.775 19.974 14.234 -4.225 2.507 -0.748 H14 298 32 298 H14A H14A H 0 0 N N N 18.514 20.826 13.279 -5.166 1.406 -1.782 H14A 298 33 298 H14B H14B H 0 0 N N N 18.935 19.123 12.894 -5.945 2.837 -1.064 H14B 298 34 # 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 298 C1 C2 SING N N 1 298 C2 C3 DOUB N N 2 298 C3 C4 SING N N 3 298 C4 N5 DOUB N N 4 298 N5 C6 SING N E 5 298 C6 C7 SING N N 6 298 C7 C8 SING N N 7 298 C8 C9 SING N N 8 298 C9 N10 SING N N 9 298 N10 C11 DOUB N N 10 298 C11 C12 SING N N 11 298 C12 C13 DOUB N N 12 298 C13 C14 SING N N 13 298 C1 H1 SING N N 14 298 C1 H1A SING N N 15 298 C1 H1B SING N N 16 298 C2 H2 SING N N 17 298 C3 H3 SING N N 18 298 C4 H4 SING N N 19 298 C6 H6 SING N N 20 298 C6 H6A SING N N 21 298 C7 H7 SING N N 22 298 C7 H7A SING N N 23 298 C8 H8 SING N N 24 298 C8 H8A SING N N 25 298 C9 H9 SING N N 26 298 C9 H9A SING N Z 27 298 C11 H11 SING N N 28 298 C12 H12 SING N N 29 298 C13 H13 SING N N 30 298 C14 H14 SING N N 31 298 C14 H14A SING N N 32 298 C14 H14B SING N N 33 # 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 298 SMILES ACDLabs 10.04 "N(=C\C=C\C)\CCCC/N=C/C=C\C" 298 SMILES_CANONICAL CACTVS 3.341 C\C=C\C=NCCCCN=C\C=C/C 298 SMILES CACTVS 3.341 CC=CC=NCCCCN=CC=CC 298 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C\C=NCCCC/N=C/C=C\C 298 SMILES "OpenEye OEToolkits" 1.5.0 CC=CC=NCCCCN=CC=CC 298 InChI InChI 1.03 InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10? 298 InChIKey InChI 1.03 GWPFNFBITHRYML-AQVGAVBMSA-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 298 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine" 298 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-N-[4-[[(E)-but-2-enylidene]amino]butyl]but-2-en-1-imine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 298 "Create component" 2007-12-05 RCSB 298 "Modify descriptor" 2011-06-04 RCSB #