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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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+/fC17H22N9/h25-26H,18-22H2/q+3 
CGQ InChIKey         InChI                1.02b NSHBIZYDZBQOQB-OKTBHVSFDH                                                                                                                                                             
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                                                                                                                         
# 
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 
# 
