data_GZZ # _chem_comp.id GZZ _chem_comp.name "N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCTYL}GUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H41 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GUAZATINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-01-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 355.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1H82 _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.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 GZZ NH1 NH1 N 0 1 N N N 132.402 68.452 -5.235 1.291 0.011 12.535 NH1 GZZ 1 GZZ NH2 NH2 N 0 1 N N N 131.860 69.503 -7.290 -0.823 -0.011 13.487 NH2 GZZ 2 GZZ CZ1 CZ1 C 0 1 N N N 132.013 68.392 -6.518 -0.003 -0.002 12.384 CZ1 GZZ 3 GZZ NE1 NE1 N 0 1 N N N 131.782 67.147 -6.968 -0.548 -0.008 11.122 NE1 GZZ 4 GZZ C1 C1 C 0 1 N N N 131.962 65.931 -6.183 0.326 0.001 9.946 C1 GZZ 5 GZZ C2 C2 C 0 1 N N N 131.567 64.760 -7.104 -0.526 -0.008 8.676 C2 GZZ 6 GZZ C3 C3 C 0 1 N N N 132.179 63.430 -6.600 0.386 0.001 7.449 C3 GZZ 7 GZZ C4 C4 C 0 1 N N N 131.540 62.355 -7.503 -0.466 -0.007 6.178 C4 GZZ 8 GZZ C5 C5 C 0 1 N N N 132.053 60.907 -7.313 0.447 0.002 4.951 C5 GZZ 9 GZZ C6 C6 C 0 1 N N N 130.809 59.993 -7.430 -0.405 -0.006 3.681 C6 GZZ 10 GZZ C7 C7 C 0 1 N N N 130.649 58.949 -6.285 0.507 0.003 2.453 C7 GZZ 11 GZZ C8 C8 C 0 1 N N N 129.206 59.177 -5.793 -0.345 -0.006 1.183 C8 GZZ 12 GZZ N9 N9 N 0 1 N N N 128.598 57.809 -5.441 0.531 0.003 0.004 N9 GZZ 13 GZZ C10 C10 C 0 1 N N N 127.250 58.208 -4.800 -0.345 -0.006 -1.173 C10 GZZ 14 GZZ C11 C11 C 0 1 N N N 126.248 57.032 -4.694 0.507 0.003 -2.444 C11 GZZ 15 GZZ C12 C12 C 0 1 N N N 125.340 57.093 -5.943 -0.405 -0.006 -3.671 C12 GZZ 16 GZZ C13 C13 C 0 1 N N N 123.942 57.601 -5.504 0.446 0.002 -4.941 C13 GZZ 17 GZZ C14 C14 C 0 1 N N N 123.370 58.535 -6.607 -0.466 -0.007 -6.169 C14 GZZ 18 GZZ C15 C15 C 0 1 N N N 122.416 59.638 -6.064 0.386 0.001 -7.439 C15 GZZ 19 GZZ C16 C16 C 0 1 N N N 121.506 60.167 -7.202 -0.526 -0.008 -8.667 C16 GZZ 20 GZZ C17 C17 C 0 1 N N N 121.813 61.650 -7.528 0.326 0.001 -9.937 C17 GZZ 21 GZZ NE2 NE2 N 0 1 N N N 120.602 62.227 -8.125 -0.548 -0.008 -11.112 NE2 GZZ 22 GZZ CZ2 CZ2 C 0 1 N N N 120.391 63.511 -8.441 -0.003 -0.002 -12.374 CZ2 GZZ 23 GZZ NH3 NH3 N 0 1 N N N 121.030 64.461 -7.747 -0.824 -0.011 -13.477 NH3 GZZ 24 GZZ NH4 NH4 N 0 1 N N N 119.565 63.827 -9.440 1.291 0.011 -12.525 NH4 GZZ 25 GZZ HHN1 HHN1 H 0 0 N N N 132.526 67.552 -4.610 1.870 0.017 11.757 HHN1 GZZ 26 GZZ HH21 1HH2 H 0 0 N N N 131.540 69.454 -8.344 -0.439 -0.007 14.378 HH21 GZZ 27 GZZ HH22 2HH2 H 0 0 N N N 132.050 70.525 -6.921 -1.787 -0.018 13.375 HH22 GZZ 28 GZZ HN1E EHN1 H 0 0 N N N 131.457 67.045 -7.929 -1.511 -0.019 11.009 HN1E GZZ 29 GZZ HC11 1HC1 H 0 0 N N N 131.406 65.941 -5.216 0.945 0.897 9.962 HC11 GZZ 30 GZZ HC12 2HC1 H 0 0 N N N 132.985 65.830 -5.752 0.965 -0.882 9.962 HC12 GZZ 31 GZZ HC21 1HC2 H 0 0 N N N 131.839 64.962 -8.166 -1.145 -0.905 8.661 HC21 GZZ 32 GZZ HC22 2HC2 H 0 0 N N N 130.461 64.685 -7.224 -1.165 0.874 8.661 HC22 GZZ 33 GZZ HC31 1HC3 H 0 0 N N N 132.044 63.249 -5.508 1.006 0.898 7.464 HC31 GZZ 34 GZZ HC32 2HC3 H 0 0 N N N 133.294 63.415 -6.589 1.025 -0.881 7.464 HC32 GZZ 35 GZZ HC41 1HC4 H 0 0 N N N 131.641 62.653 -8.573 -1.085 -0.904 6.163 HC41 GZZ 36 GZZ HC42 2HC4 H 0 0 N N N 130.431 62.379 -7.391 -1.104 0.875 6.163 HC42 GZZ 37 GZZ HC51 1HC5 H 0 0 N N N 132.626 60.759 -6.368 1.066 0.899 4.966 HC51 GZZ 38 GZZ HC52 2HC5 H 0 0 N N N 132.875 60.631 -8.014 1.085 -0.880 4.966 HC52 GZZ 39 GZZ HC61 1HC6 H 0 0 N N N 130.799 59.482 -8.421 -1.025 -0.903 3.665 HC61 GZZ 40 GZZ HC62 2HC6 H 0 0 N N N 129.885 60.610 -7.520 -1.044 0.876 3.665 HC62 GZZ 41 GZZ HC71 1HC7 H 0 0 N N N 131.426 59.014 -5.488 1.126 0.899 2.468 HC71 GZZ 42 GZZ HC72 2HC7 H 0 0 N N N 130.876 57.898 -6.582 1.146 -0.880 2.468 HC72 GZZ 43 GZZ HC81 1HC8 H 0 0 N N N 128.587 59.748 -6.524 -0.964 -0.903 1.168 HC81 GZZ 44 GZZ HC82 2HC8 H 0 0 N N N 129.149 59.903 -4.949 -0.984 0.876 1.168 HC82 GZZ 45 GZZ HN9 9HN H 0 1 N N N 129.189 57.210 -4.865 1.007 0.892 0.004 HN9 GZZ 46 GZZ H101 1H10 H 0 0 N N N 126.794 59.069 -5.342 -0.964 -0.903 -1.158 H101 GZZ 47 GZZ H102 2H10 H 0 0 N N N 127.411 58.682 -3.803 -0.984 0.876 -1.158 H102 GZZ 48 GZZ H111 1H11 H 0 0 N N N 125.675 57.030 -3.737 1.126 0.899 -2.459 H111 GZZ 49 GZZ H112 2H11 H 0 0 N N N 126.747 56.043 -4.564 1.146 -0.880 -2.459 H112 GZZ 50 GZZ H121 1H12 H 0 0 N N N 125.292 56.121 -6.487 -1.025 -0.903 -3.656 H121 GZZ 51 GZZ H122 2H12 H 0 0 N N N 125.781 57.705 -6.765 -1.044 0.876 -3.656 H122 GZZ 52 GZZ H131 1H13 H 0 0 N N N 123.965 58.092 -4.503 1.066 0.899 -4.957 H131 GZZ 53 GZZ H132 2H13 H 0 0 N N N 123.247 56.766 -5.254 1.085 -0.880 -4.957 H132 GZZ 54 GZZ H141 1H14 H 0 0 N N N 122.868 57.939 -7.404 -1.085 -0.904 -6.154 H141 GZZ 55 GZZ H142 2H14 H 0 0 N N N 124.195 58.989 -7.204 -1.105 0.875 -6.154 H142 GZZ 56 GZZ H151 1H15 H 0 0 N N N 122.975 60.461 -5.561 1.005 0.898 -7.454 H151 GZZ 57 GZZ H152 2H15 H 0 0 N N N 121.824 59.283 -5.189 1.025 -0.881 -7.454 H152 GZZ 58 GZZ H161 1H16 H 0 0 N N N 120.427 60.015 -6.966 -1.146 -0.905 -8.651 H161 GZZ 59 GZZ H162 2H16 H 0 0 N N N 121.575 59.526 -8.112 -1.165 0.874 -8.651 H162 GZZ 60 GZZ H171 1H17 H 0 0 N N N 122.717 61.777 -8.168 0.945 0.897 -9.952 H171 GZZ 61 GZZ H172 2H17 H 0 0 N N N 122.179 62.223 -6.645 0.964 -0.882 -9.952 H172 GZZ 62 GZZ HN2E EHN2 H 0 0 N N N 119.839 61.579 -8.320 -1.511 -0.018 -11.000 HN2E GZZ 63 GZZ HH31 1HH3 H 0 0 N N N 120.856 65.519 -8.007 -0.439 -0.007 -14.368 HH31 GZZ 64 GZZ HH32 2HH3 H 0 0 N N N 121.713 64.200 -6.921 -1.787 -0.021 -13.365 HH32 GZZ 65 GZZ HHN4 HHN4 H 0 0 N N N 119.391 64.885 -9.700 1.675 0.015 -13.416 HHN4 GZZ 66 # # 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 GZZ NH1 CZ1 DOUB N N 1 GZZ NH1 HHN1 SING N N 2 GZZ NH2 CZ1 SING N N 3 GZZ NH2 HH21 SING N N 4 GZZ NH2 HH22 SING N N 5 GZZ CZ1 NE1 SING N N 6 GZZ NE1 C1 SING N N 7 GZZ NE1 HN1E SING N N 8 GZZ C1 C2 SING N N 9 GZZ C1 HC11 SING N N 10 GZZ C1 HC12 SING N N 11 GZZ C2 C3 SING N N 12 GZZ C2 HC21 SING N N 13 GZZ C2 HC22 SING N N 14 GZZ C3 C4 SING N N 15 GZZ C3 HC31 SING N N 16 GZZ C3 HC32 SING N N 17 GZZ C4 C5 SING N N 18 GZZ C4 HC41 SING N N 19 GZZ C4 HC42 SING N N 20 GZZ C5 C6 SING N N 21 GZZ C5 HC51 SING N N 22 GZZ C5 HC52 SING N N 23 GZZ C6 C7 SING N N 24 GZZ C6 HC61 SING N N 25 GZZ C6 HC62 SING N N 26 GZZ C7 C8 SING N N 27 GZZ C7 HC71 SING N N 28 GZZ C7 HC72 SING N N 29 GZZ C8 N9 SING N N 30 GZZ C8 HC81 SING N N 31 GZZ C8 HC82 SING N N 32 GZZ N9 C10 SING N N 33 GZZ N9 HN9 SING N N 34 GZZ C10 C11 SING N N 35 GZZ C10 H101 SING N N 36 GZZ C10 H102 SING N N 37 GZZ C11 C12 SING N N 38 GZZ C11 H111 SING N N 39 GZZ C11 H112 SING N N 40 GZZ C12 C13 SING N N 41 GZZ C12 H121 SING N N 42 GZZ C12 H122 SING N N 43 GZZ C13 C14 SING N N 44 GZZ C13 H131 SING N N 45 GZZ C13 H132 SING N N 46 GZZ C14 C15 SING N N 47 GZZ C14 H141 SING N N 48 GZZ C14 H142 SING N N 49 GZZ C15 C16 SING N N 50 GZZ C15 H151 SING N N 51 GZZ C15 H152 SING N N 52 GZZ C16 C17 SING N N 53 GZZ C16 H161 SING N N 54 GZZ C16 H162 SING N N 55 GZZ C17 NE2 SING N N 56 GZZ C17 H171 SING N N 57 GZZ C17 H172 SING N N 58 GZZ NE2 CZ2 SING N N 59 GZZ NE2 HN2E SING N N 60 GZZ CZ2 NH3 SING N N 61 GZZ CZ2 NH4 DOUB N N 62 GZZ NH3 HH31 SING N N 63 GZZ NH3 HH32 SING N N 64 GZZ NH4 HHN4 SING N N 65 # # 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 GZZ SMILES ACDLabs 10.04 "[N@H]=C(N)NCCCCCCCCNCCCCCCCCNC(=[N@H])N" GZZ SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N" GZZ SMILES CACTVS 3.341 "NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N" GZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NCCCCCCCCNCCCCCCCCN/C(=N/[H])/N" GZZ SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCCCCCCNCCCCCCCCNC(=N[H])N" GZZ InChI InChI 1.03 "InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)" GZZ InChIKey InChI 1.03 RONFGUROBZGJKP-UHFFFAOYSA-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 GZZ "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'''-(iminodioctane-8,1-diyl)diguanidine" GZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[8-(8-carbamimidamidooctylamino)octyl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GZZ "Create component" 2001-01-25 EBI GZZ "Modify descriptor" 2011-06-04 RCSB GZZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GZZ _pdbx_chem_comp_synonyms.name GUAZATINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##