data_CGQ # _chem_comp.id CGQ _chem_comp.name "3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C17 H22 N9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CGP40215A; BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] CARBONIMIDIC DIHYDRAZIDE" _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2002-07-30 _chem_comp.pdbx_modified_date 2020-05-27 _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 352.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGQ _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 1M6F _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 CGQ C1 C1 C 0 1 Y N N 9.791 24.852 5.221 7.186 0.019 0.001 C1 CGQ 1 CGQ C2 C2 C 0 1 Y N N 10.138 23.907 6.187 5.985 -0.686 -0.005 C2 CGQ 2 CGQ C3 C3 C 0 1 Y N N 9.240 23.607 7.206 4.776 0.010 0.000 C3 CGQ 3 CGQ C4 C4 C 0 1 Y N N 8.032 24.287 7.308 4.778 1.408 0.000 C4 CGQ 4 CGQ C5 C5 C 0 1 Y N N 7.685 25.233 6.339 5.973 2.099 -0.001 C5 CGQ 5 CGQ C6 C6 C 0 1 Y N N 8.603 25.551 5.342 7.173 1.415 0.000 C6 CGQ 6 CGQ C7 C7 C 0 1 N N N 9.622 22.673 8.242 3.500 -0.727 0.000 C7 CGQ 7 CGQ N8 N8 N 0 1 N N N 8.749 22.239 9.091 2.372 -0.076 0.000 N8 CGQ 8 CGQ C9 C9 C 0 1 N N N 10.724 25.115 4.150 8.474 -0.711 0.001 C9 CGQ 9 CGQ N10 N10 N 1 1 N N N 11.643 24.161 3.886 8.485 -2.042 0.001 N10 CGQ 10 CGQ N11 N11 N 0 1 N N N 10.690 26.208 3.473 9.621 -0.035 0.000 N11 CGQ 11 CGQ N12 N12 N 0 1 N N N 9.160 21.348 10.059 1.159 -0.776 0.000 N12 CGQ 12 CGQ C13 C13 C 0 1 N N N 8.333 20.877 11.014 0.000 -0.107 0.000 C13 CGQ 13 CGQ N15 N15 N 0 1 N N N 6.937 21.173 10.991 0.000 1.262 0.000 N15 CGQ 14 CGQ N19 N19 N 1 1 N N N 8.848 20.055 11.848 -1.159 -0.776 0.001 N19 CGQ 15 CGQ N20 N20 N 0 1 N N N 8.194 19.400 12.790 -2.372 -0.076 0.000 N20 CGQ 16 CGQ C21 C21 C 0 1 N N N 8.918 18.901 13.739 -3.500 -0.727 0.001 C21 CGQ 17 CGQ C22 C22 C 0 1 Y N N 8.332 18.117 14.807 -4.776 0.010 0.000 C22 CGQ 18 CGQ C23 C23 C 0 1 Y N N 6.966 18.003 14.957 -4.778 1.408 0.000 C23 CGQ 19 CGQ C24 C24 C 0 1 Y N N 6.459 17.235 16.014 -5.973 2.099 0.000 C24 CGQ 20 CGQ C25 C25 C 0 1 Y N N 7.319 16.564 16.876 -7.173 1.415 0.001 C25 CGQ 21 CGQ C26 C26 C 0 1 Y N N 8.692 16.686 16.737 -7.186 0.019 0.001 C26 CGQ 22 CGQ C27 C27 C 0 1 Y N N 9.187 17.455 15.690 -5.985 -0.686 -0.005 C27 CGQ 23 CGQ C28 C28 C 0 1 N N N 9.619 16.070 17.662 -8.474 -0.711 0.001 C28 CGQ 24 CGQ N29 N29 N 1 1 N N N 9.263 15.058 18.391 -9.621 -0.035 0.001 N29 CGQ 25 CGQ N30 N30 N 0 1 N N N 10.887 16.568 17.770 -8.485 -2.042 0.001 N30 CGQ 26 CGQ H21 1H2 H 0 1 N N N 11.117 23.400 6.145 5.990 -1.766 -0.005 H21 CGQ 27 CGQ H41 1H4 H 0 1 N N N 7.354 24.077 8.152 3.843 1.949 0.000 H41 CGQ 28 CGQ H51 1H5 H 0 1 N N N 6.697 25.723 6.361 5.970 3.179 -0.001 H51 CGQ 29 CGQ H61 1H6 H 0 1 N N N 8.386 26.370 4.636 8.104 1.962 0.001 H61 CGQ 30 CGQ H71 1H7 H 0 1 N N N 10.637 22.269 8.393 3.500 -1.807 0.001 H71 CGQ 31 CGQ H101 1H10 H 0 0 N N N 12.302 24.347 3.130 9.329 -2.520 0.001 H101 CGQ 32 CGQ H102 2H10 H 0 0 N N N 11.670 23.294 4.423 7.649 -2.534 0.001 H102 CGQ 33 CGQ H111 1H11 H 0 0 N N N 10.745 26.985 4.132 9.613 0.934 0.000 H111 CGQ 34 CGQ H112 2H11 H 0 0 N N N 11.349 26.394 2.717 10.465 -0.514 0.005 H112 CGQ 35 CGQ H121 1H12 H 0 0 N N N 9.969 21.756 10.528 1.159 -1.746 0.001 H121 CGQ 36 CGQ H151 1H15 H 0 0 N N N 6.568 20.887 10.084 -0.840 1.747 0.000 H151 CGQ 37 CGQ H152 2H15 H 0 0 N N N 6.311 20.817 11.714 0.840 1.747 0.000 H152 CGQ 38 CGQ H191 1H19 H 0 0 N N N 9.854 19.911 11.755 -1.159 -1.746 0.001 H191 CGQ 39 CGQ H211 1H21 H 0 0 N N N 9.992 19.135 13.642 -3.500 -1.807 0.001 H211 CGQ 40 CGQ H231 1H23 H 0 0 N N N 6.294 18.515 14.248 -3.843 1.949 0.000 H231 CGQ 41 CGQ H241 1H24 H 0 0 N N N 5.370 17.158 16.169 -5.970 3.179 0.001 H241 CGQ 42 CGQ H251 1H25 H 0 0 N N N 6.908 15.928 17.678 -8.104 1.962 0.001 H251 CGQ 43 CGQ H271 1H27 H 0 0 N N N 10.279 17.542 15.557 -5.990 -1.766 -0.006 H271 CGQ 44 CGQ H291 1H29 H 0 0 N N N 9.916 14.624 19.043 -10.465 -0.514 0.001 H291 CGQ 45 CGQ H292 2H29 H 0 0 N N N 8.317 14.686 18.310 -9.613 0.935 0.001 H292 CGQ 46 CGQ H301 1H30 H 0 0 N N N 10.830 17.565 17.980 -7.649 -2.534 0.001 H301 CGQ 47 CGQ H302 2H30 H 0 0 N N N 11.540 16.134 18.422 -9.329 -2.520 0.001 H302 CGQ 48 # 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 CGQ C1 C2 DOUB Y N 1 CGQ C1 C6 SING Y N 2 CGQ C1 C9 SING N N 3 CGQ C2 C3 SING Y N 4 CGQ C2 H21 SING N N 5 CGQ C3 C4 DOUB Y N 6 CGQ C3 C7 SING N N 7 CGQ C4 C5 SING Y N 8 CGQ C4 H41 SING N N 9 CGQ C5 C6 DOUB Y N 10 CGQ C5 H51 SING N N 11 CGQ C6 H61 SING N N 12 CGQ C7 N8 DOUB N E 13 CGQ C7 H71 SING N N 14 CGQ N8 N12 SING N N 15 CGQ C9 N10 DOUB N N 16 CGQ C9 N11 SING N N 17 CGQ N10 H101 SING N N 18 CGQ N10 H102 SING N N 19 CGQ N11 H111 SING N N 20 CGQ N11 H112 SING N N 21 CGQ N12 C13 SING N N 22 CGQ N12 H121 SING N N 23 CGQ C13 N15 SING N N 24 CGQ C13 N19 DOUB N E 25 CGQ N15 H151 SING N N 26 CGQ N15 H152 SING N N 27 CGQ N19 N20 SING N N 28 CGQ N19 H191 SING N N 29 CGQ N20 C21 DOUB N N 30 CGQ C21 C22 SING N N 31 CGQ C21 H211 SING N N 32 CGQ C22 C23 DOUB Y N 33 CGQ C22 C27 SING Y N 34 CGQ C23 C24 SING Y N 35 CGQ C23 H231 SING N N 36 CGQ C24 C25 DOUB Y N 37 CGQ C24 H241 SING N N 38 CGQ C25 C26 SING Y N 39 CGQ C25 H251 SING N N 40 CGQ C26 C27 DOUB Y N 41 CGQ C26 C28 SING N N 42 CGQ C27 H271 SING N N 43 CGQ C28 N29 DOUB N N 44 CGQ C28 N30 SING N N 45 CGQ N29 H291 SING N N 46 CGQ N29 H292 SING N N 47 CGQ N30 H301 SING N N 48 CGQ N30 H302 SING N N 49 # 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 CGQ SMILES ACDLabs 10.04 "N(\[NH+]=C(/N)N/N=C/c1cccc(C(=[NH2+])\N)c1)=C/c2cccc(\C(=[NH2+])N)c2" CGQ SMILES_CANONICAL CACTVS 3.341 "NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c2cccc(c2)C(N)=[NH2+])c1" CGQ SMILES CACTVS 3.341 "NC(=[NH2+])c1cccc(C=NNC(N)=[NH+]N=Cc2cccc(c2)C(N)=[NH2+])c1" CGQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=[NH2+])N)\C=N\N/C(=[NH+]/N=C/c2cccc(c2)C(=[NH2+])N)/N" CGQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=[NH2+])N)C=NNC(=[NH+]N=Cc2cccc(c2)C(=[NH2+])N)N" CGQ InChI InChI 1.03 "InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/p+3/b23-9+,24-10+" CGQ InChIKey InChI 1.03 NSHBIZYDZBQOQB-WDBPGAOMSA-Q # 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 CGQ "SYSTEMATIC NAME" ACDLabs 10.04 "(1E,2E)-1-{amino[(2E)-2-({3-[amino(iminio)methyl]phenyl}methylidene)hydrazino]methylidene}-2-({3-[amino(iminio)methyl]phenyl}methylidene)diazanium" CGQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[3-[(E)-[[(E)-amino-[[3-(amino-azaniumylidene-methyl)phenyl]methylideneamino]azaniumylidene-methyl]hydrazinylidene]methyl]phenyl]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CGQ "Create component" 2002-07-30 RCSB CGQ "Modify descriptor" 2011-06-04 RCSB CGQ "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CGQ CGP40215A ? ? 2 CGQ "BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] CARBONIMIDIC DIHYDRAZIDE" ? ? #