data_GZC # _chem_comp.id GZC _chem_comp.name "N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-03 _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 382.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZC _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 3AAU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 GZC NAA NAA N 0 1 N N N -0.067 21.643 29.213 -7.227 3.802 -0.686 NAA GZC 1 GZC CAB CAB C 0 1 N N N 0.565 20.560 28.772 -6.459 2.731 -0.293 CAB GZC 2 GZC NAC NAC N 0 1 N N N 1.332 20.361 27.749 -6.982 1.458 -0.333 NAC GZC 3 GZC CAD CAD C 0 1 Y N N 0.921 19.698 26.671 -6.163 0.356 -0.053 CAD GZC 4 GZC CAE CAE C 0 1 Y N N 1.106 18.320 26.636 -6.695 -0.759 0.586 CAE GZC 5 GZC CAF CAF C 0 1 Y N N 0.756 17.595 25.506 -5.897 -1.850 0.865 CAF GZC 6 GZC CAG CAG C 0 1 Y N N -0.095 14.745 19.476 5.912 -1.768 -0.914 CAG GZC 7 GZC CAH CAH C 0 1 Y N N -0.416 14.024 18.332 6.704 -0.687 -0.582 CAH GZC 8 GZC CAI CAI C 0 1 Y N N -1.289 14.570 17.396 6.166 0.389 0.116 CAI GZC 9 GZC NAJ NAJ N 0 1 N N N -1.604 13.840 16.329 6.977 1.482 0.448 NAJ GZC 10 GZC CAK CAK C 0 1 N N N -2.246 14.305 15.259 6.488 2.763 0.332 CAK GZC 11 GZC NAL NAL N 0 1 N N N -2.765 13.447 14.384 5.249 2.978 -0.226 NAL GZC 12 GZC NAM NAM N 0 1 N N N 0.385 19.402 29.399 -5.236 2.921 0.117 NAM GZC 13 GZC CAN CAN C 0 1 Y N N 0.371 20.341 25.566 -4.828 0.376 -0.419 CAN GZC 14 GZC CAO CAO C 0 1 Y N N 0.013 19.620 24.435 -4.014 -0.724 -0.139 CAO GZC 15 GZC CAP CAP C 0 1 Y N N 0.221 18.248 24.403 -4.556 -1.841 0.511 CAP GZC 16 GZC OAQ OAQ O 0 1 N N N -0.014 17.543 23.267 -3.773 -2.915 0.786 OAQ GZC 17 GZC OAR OAR O 0 1 N N N -0.320 16.693 20.815 3.796 -2.851 -0.885 OAR GZC 18 GZC CAS CAS C 0 1 Y N N -0.646 16.003 19.689 4.574 -1.788 -0.554 CAS GZC 19 GZC CAT CAT C 0 1 Y N N -1.526 16.561 18.765 4.025 -0.710 0.154 CAT GZC 20 GZC CAU CAU C 0 1 Y N N -1.832 15.830 17.622 4.831 0.383 0.482 CAU GZC 21 GZC NAV NAV N 0 1 N N N -2.343 15.611 15.030 7.198 3.773 0.750 NAV GZC 22 GZC CAW CAW C 0 1 N N N -0.657 20.232 23.382 -2.592 -0.710 -0.525 CAW GZC 23 GZC NAX NAX N 0 1 N N N -1.107 19.981 22.290 -1.841 -1.731 -0.265 NAX GZC 24 GZC CAY CAY C 0 1 N N N -1.700 20.759 21.191 -0.427 -1.717 -0.649 CAY GZC 25 GZC CAZ CAZ C 0 1 N N N -2.271 19.878 20.281 0.444 -1.748 0.609 CAZ GZC 26 GZC NBA NBA N 0 1 N N N -1.588 18.841 19.826 1.857 -1.734 0.226 NBA GZC 27 GZC CBB CBB C 0 1 N N N -2.240 17.906 18.926 2.603 -0.724 0.540 CBB GZC 28 GZC HNAA HNAA H 0 0 N N N -0.670 21.581 30.008 -6.859 4.699 -0.658 HNAA GZC 29 GZC HNAB HNAB H 0 0 N N N 0.061 22.520 28.749 -8.135 3.660 -0.995 HNAB GZC 30 GZC HNAC HNAC H 0 0 N N N 2.266 20.718 27.769 -7.917 1.324 -0.554 HNAC GZC 31 GZC HAE HAE H 0 1 N N N 1.524 17.812 27.492 -7.739 -0.772 0.865 HAE GZC 32 GZC HAF HAF H 0 1 N N N 0.899 16.525 25.484 -6.317 -2.712 1.361 HAF GZC 33 GZC HAG HAG H 0 1 N N N 0.585 14.326 20.202 6.336 -2.599 -1.459 HAG GZC 34 GZC HAH HAH H 0 1 N N N 0.010 13.045 18.170 7.746 -0.677 -0.865 HAH GZC 35 GZC HNAJ HNAJ H 0 0 N N N -1.340 12.875 16.331 7.884 1.336 0.761 HNAJ GZC 36 GZC HNAL HNAL H 0 0 N N N -2.671 12.463 14.533 4.721 2.226 -0.538 HNAL GZC 37 GZC HNAD HNAD H 0 0 N N N -3.249 13.787 13.577 4.904 3.881 -0.308 HNAD GZC 38 GZC HNAM HNAM H 0 0 N N N -0.242 19.489 30.174 -4.868 3.818 0.145 HNAM GZC 39 GZC HAN HAN H 0 1 N N N 0.221 21.410 25.589 -4.417 1.241 -0.919 HAN GZC 40 GZC HOAQ HOAQ H 0 0 N N N 0.178 16.625 23.418 -3.336 -2.872 1.648 HOAQ GZC 41 GZC HOAR HOAR H 0 0 N N N 0.285 16.180 21.337 3.781 -3.551 -0.219 HOAR GZC 42 GZC HAU HAU H 0 1 N N N -2.508 16.251 16.892 4.415 1.219 1.024 HAU GZC 43 GZC HNAV HNAV H 0 0 N N N -1.889 16.150 15.739 8.100 3.629 1.077 HNAV GZC 44 GZC HAW HAW H 0 1 N N N -0.832 21.271 23.617 -2.177 0.153 -1.026 HAW GZC 45 GZC HAY HAY H 0 1 N N N -0.920 21.354 20.693 -0.209 -2.590 -1.263 HAY GZC 46 GZC HAYA HAYA H 0 0 N N N -2.472 21.435 21.588 -0.213 -0.811 -1.216 HAYA GZC 47 GZC HAZ HAZ H 0 1 N N N -2.527 20.481 19.397 0.225 -0.874 1.224 HAZ GZC 48 GZC HAZA HAZA H 0 0 N N N -3.156 19.459 20.782 0.230 -2.654 1.177 HAZA GZC 49 GZC HBB HBB H 0 1 N N N -3.159 18.141 18.409 2.184 0.109 1.085 HBB GZC 50 # 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 GZC NAL CAK SING N N 1 GZC NAV CAK DOUB N N 2 GZC CAK NAJ SING N N 3 GZC NAJ CAI SING N N 4 GZC CAI CAU DOUB Y N 5 GZC CAI CAH SING Y N 6 GZC CAU CAT SING Y N 7 GZC CAH CAG DOUB Y N 8 GZC CAT CBB SING N N 9 GZC CAT CAS DOUB Y N 10 GZC CBB NBA DOUB N N 11 GZC CAG CAS SING Y N 12 GZC CAS OAR SING N N 13 GZC NBA CAZ SING N N 14 GZC CAZ CAY SING N N 15 GZC CAY NAX SING N N 16 GZC NAX CAW DOUB N N 17 GZC OAQ CAP SING N N 18 GZC CAW CAO SING N N 19 GZC CAP CAO DOUB Y N 20 GZC CAP CAF SING Y N 21 GZC CAO CAN SING Y N 22 GZC CAF CAE DOUB Y N 23 GZC CAN CAD DOUB Y N 24 GZC CAE CAD SING Y N 25 GZC CAD NAC SING N N 26 GZC NAC CAB SING N N 27 GZC CAB NAA SING N N 28 GZC CAB NAM DOUB N N 29 GZC NAA HNAA SING N N 30 GZC NAA HNAB SING N N 31 GZC NAC HNAC SING N N 32 GZC CAE HAE SING N N 33 GZC CAF HAF SING N N 34 GZC CAG HAG SING N N 35 GZC CAH HAH SING N N 36 GZC NAJ HNAJ SING N N 37 GZC NAL HNAL SING N N 38 GZC NAL HNAD SING N N 39 GZC NAM HNAM SING N N 40 GZC CAN HAN SING N N 41 GZC OAQ HOAQ SING N N 42 GZC OAR HOAR SING N N 43 GZC CAU HAU SING N N 44 GZC NAV HNAV SING N N 45 GZC CAW HAW SING N N 46 GZC CAY HAY SING N N 47 GZC CAY HAYA SING N N 48 GZC CAZ HAZ SING N N 49 GZC CAZ HAZA SING N N 50 GZC CBB HBB SING N N 51 # 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 GZC SMILES_CANONICAL CACTVS 3.352 "NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1" GZC SMILES CACTVS 3.352 "NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1" GZC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\Nc1cc(c(cc1)O)/C=N/CC/N=C/c2c(ccc(c2)N/C(=N/[H])/N)O)/N" GZC SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1NC(=N)N)C=NCCN=Cc2cc(ccc2O)NC(=N)N)O" GZC InChI InChI 1.03 "InChI=1S/C18H22N8O2/c19-17(20)25-13-1-3-15(27)11(7-13)9-23-5-6-24-10-12-8-14(26-18(21)22)2-4-16(12)28/h1-4,7-10,27-28H,5-6H2,(H4,19,20,25)(H4,21,22,26)/b23-9+,24-10+" GZC InChIKey InChI 1.03 VDYARAMMHWMLLR-WDBPGAOMSA-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 GZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[3-[(E)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-phenyl]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 GZC "Create component" 2009-12-03 PDBJ GZC "Modify aromatic_flag" 2011-06-04 RCSB GZC "Modify descriptor" 2011-06-04 RCSB #