data_4VV # _chem_comp.id 4VV _chem_comp.name "(Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-08 _chem_comp.pdbx_modified_date 2015-09-04 _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 322.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VV _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 5BWB _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 4VV C1 C1 C 0 1 N N N -51.943 31.961 21.922 3.748 1.118 -1.048 C1 4VV 1 4VV C2 C2 C 0 1 N N N -52.808 32.928 22.724 2.499 1.030 -0.169 C2 4VV 2 4VV C3 C3 C 0 1 N N N -52.760 34.329 22.126 1.250 1.118 -1.048 C3 4VV 3 4VV N6 N1 N 0 1 N N N -53.793 28.478 23.726 6.077 -2.455 0.249 N6 4VV 4 4VV C7 C4 C 0 1 N N N -57.128 35.813 20.491 -3.747 1.118 -1.048 C7 4VV 5 4VV C9 C5 C 0 1 N N N -59.360 35.832 22.542 -5.312 -1.377 -0.188 C9 4VV 6 4VV C10 C6 C 0 1 N N N -60.007 36.749 19.251 -6.809 1.463 1.162 C10 4VV 7 4VV C11 C7 C 0 1 N N N -58.932 35.976 19.074 -5.677 2.146 0.427 C11 4VV 8 4VV C12 C8 C 0 1 N N N -50.523 31.497 23.749 5.677 2.146 0.426 C12 4VV 9 4VV C14 C9 C 0 1 N N N -52.134 30.106 23.435 5.644 -0.127 0.175 C14 4VV 10 4VV C4 C10 C 0 1 N N N -54.140 34.978 22.252 0.000 1.030 -0.169 C4 4VV 11 4VV C5 C11 C 0 1 N N N -54.866 34.879 20.915 -1.249 1.118 -1.048 C5 4VV 12 4VV O2 O1 O 0 1 N N N -54.919 27.560 23.063 5.726 -3.773 -0.133 O2 4VV 13 4VV C13 C12 C 0 1 N N N -53.089 29.319 22.919 5.312 -1.377 -0.188 C13 4VV 14 4VV N5 N2 N 0 1 N N N -51.831 30.101 24.743 6.702 0.195 0.959 N5 4VV 15 4VV C15 C13 C 0 1 N N N -50.839 30.965 24.937 6.809 1.463 1.162 C15 4VV 16 4VV N1 N3 N 0 1 N N N -51.295 30.945 22.791 4.944 1.034 -0.207 N1 4VV 17 4VV C6 C14 C 0 1 N N N -56.367 34.656 21.122 -2.498 1.030 -0.169 C6 4VV 18 4VV N2 N4 N 0 1 N N N -58.545 35.495 20.273 -4.944 1.034 -0.206 N2 4VV 19 4VV N4 N5 N 0 1 N N N -60.285 36.779 20.559 -6.702 0.196 0.959 N4 4VV 20 4VV C8 C15 C 0 1 N N N -59.375 36.030 21.201 -5.644 -0.127 0.175 C8 4VV 21 4VV N3 N6 N 0 1 N N N -60.284 36.354 23.409 -6.078 -2.455 0.248 N3 4VV 22 4VV O1 O2 O 0 1 N N N -61.414 37.194 22.927 -5.727 -3.773 -0.134 O1 4VV 23 4VV H1 H1 H 0 1 N N N -52.576 31.446 21.184 3.748 0.295 -1.763 H1 4VV 24 4VV H2 H2 H 0 1 N N N -51.162 32.532 21.400 3.748 2.066 -1.586 H2 4VV 25 4VV H3 H3 H 0 1 N N N -53.848 32.570 22.718 2.499 0.082 0.368 H3 4VV 26 4VV H4 H4 H 0 1 N N N -52.439 32.966 23.760 2.499 1.853 0.545 H4 4VV 27 4VV H5 H5 H 0 1 N N N -52.479 34.266 21.064 1.249 2.066 -1.586 H5 4VV 28 4VV H6 H6 H 0 1 N N N -52.018 34.935 22.667 1.249 0.295 -1.763 H6 4VV 29 4VV H7 H7 H 0 1 N N N -53.134 27.868 24.165 6.850 -2.304 0.814 H7 4VV 30 4VV H8 H8 H 0 1 N N N -56.666 36.054 19.522 -3.747 2.066 -1.585 H8 4VV 31 4VV H9 H9 H 0 1 N N N -57.060 36.686 21.157 -3.748 0.295 -1.763 H9 4VV 32 4VV H10 H10 H 0 1 N N N -58.569 35.223 22.954 -4.451 -1.545 -0.817 H10 4VV 33 4VV H11 H11 H 0 1 N N N -60.556 37.260 18.474 -7.569 1.951 1.756 H11 4VV 34 4VV H12 H12 H 0 1 N N N -59.183 35.141 18.403 -6.067 2.826 -0.330 H12 4VV 35 4VV H13 H13 H 0 1 N N N -58.118 36.569 18.633 -5.033 2.680 1.126 H13 4VV 36 4VV H14 H14 H 0 1 N N N -49.464 31.297 23.527 5.034 2.680 1.125 H14 4VV 37 4VV H15 H15 H 0 1 N N N -50.693 32.583 23.777 6.069 2.828 -0.329 H15 4VV 38 4VV H16 H16 H 0 1 N N N -54.025 36.036 22.530 0.000 0.082 0.368 H16 4VV 39 4VV H17 H17 H 0 1 N N N -54.722 34.457 23.026 0.001 1.853 0.546 H17 4VV 40 4VV H18 H18 H 0 1 N N N -54.452 34.036 20.342 -1.249 2.066 -1.585 H18 4VV 41 4VV H19 H19 H 0 1 N N N -54.715 35.813 20.353 -1.249 0.295 -1.763 H19 4VV 42 4VV H20 H20 H 0 1 N N N -55.329 27.027 23.734 6.315 -4.454 0.218 H20 4VV 43 4VV H21 H21 H 0 1 N N N -53.300 29.352 21.860 4.451 -1.545 -0.817 H21 4VV 44 4VV H22 H22 H 0 1 N N N -50.372 31.196 25.883 7.571 1.951 1.752 H22 4VV 45 4VV H23 H23 H 0 1 N N N -56.589 34.611 22.198 -2.498 1.853 0.546 H23 4VV 46 4VV H24 H24 H 0 1 N N N -56.669 33.712 20.646 -2.498 0.082 0.369 H24 4VV 47 4VV H25 H25 H 0 1 N N N -60.694 35.577 23.886 -6.852 -2.304 0.813 H25 4VV 48 4VV H26 H26 H 0 1 N N N -61.947 37.464 23.666 -6.317 -4.454 0.216 H26 4VV 49 # 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 4VV C11 C10 SING N N 1 4VV C11 N2 SING N N 2 4VV C10 N4 DOUB N N 3 4VV N2 C7 SING N N 4 4VV N2 C8 SING N N 5 4VV C7 C6 SING N N 6 4VV N4 C8 SING N N 7 4VV C5 C6 SING N N 8 4VV C5 C4 SING N N 9 4VV C8 C9 DOUB N E 10 4VV C1 C2 SING N N 11 4VV C1 N1 SING N N 12 4VV C3 C4 SING N N 13 4VV C3 C2 SING N N 14 4VV C9 N3 SING N N 15 4VV N1 C14 SING N N 16 4VV N1 C12 SING N N 17 4VV C13 C14 DOUB N E 18 4VV C13 N6 SING N N 19 4VV O1 N3 SING N N 20 4VV O2 N6 SING N N 21 4VV C14 N5 SING N N 22 4VV C12 C15 SING N N 23 4VV N5 C15 DOUB N N 24 4VV C1 H1 SING N N 25 4VV C1 H2 SING N N 26 4VV C2 H3 SING N N 27 4VV C2 H4 SING N N 28 4VV C3 H5 SING N N 29 4VV C3 H6 SING N N 30 4VV N6 H7 SING N N 31 4VV C7 H8 SING N N 32 4VV C7 H9 SING N N 33 4VV C9 H10 SING N N 34 4VV C10 H11 SING N N 35 4VV C11 H12 SING N N 36 4VV C11 H13 SING N N 37 4VV C12 H14 SING N N 38 4VV C12 H15 SING N N 39 4VV C4 H16 SING N N 40 4VV C4 H17 SING N N 41 4VV C5 H18 SING N N 42 4VV C5 H19 SING N N 43 4VV O2 H20 SING N N 44 4VV C13 H21 SING N N 45 4VV C15 H22 SING N N 46 4VV C6 H23 SING N N 47 4VV C6 H24 SING N N 48 4VV N3 H25 SING N N 49 4VV O1 H26 SING N N 50 # 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 4VV SMILES ACDLabs 12.01 "C(CCCCCCN1CC=NC1=[C@H]NO)N2CC=N\C2=C/NO" 4VV InChI InChI 1.03 "InChI=1S/C15H26N6O2/c22-18-12-14-16-6-10-20(14)8-4-2-1-3-5-9-21-11-7-17-15(21)13-19-23/h6-7,12-13,18-19,22-23H,1-5,8-11H2/b14-12+,15-13+" 4VV InChIKey InChI 1.03 XUMCQYQLNOCDFI-QUMQEAAQSA-N 4VV SMILES_CANONICAL CACTVS 3.385 ON\C=C1/N=CCN1CCCCCCCN\2CC=NC\2=C\NO 4VV SMILES CACTVS 3.385 ONC=C1N=CCN1CCCCCCCN2CC=NC2=CNO 4VV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1N(/C(=C/NO)/N=C1)CCCCCCCN2/C(=C/NO)/N=CC2" 4VV SMILES "OpenEye OEToolkits" 1.9.2 "C1C=NC(=CNO)N1CCCCCCCN2CC=NC2=CNO" # 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 4VV "SYSTEMATIC NAME" ACDLabs 12.01 "(Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)" 4VV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(Z)-[3-[7-[(2Z)-2-[(oxidanylamino)methylidene]-4H-imidazol-3-yl]heptyl]-4H-imidazol-2-ylidene]methyl]hydroxylamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4VV "Create component" 2015-06-08 RCSB 4VV "Initial release" 2015-09-09 RCSB #