data_G2G
# 
_chem_comp.id                                    G2G 
_chem_comp.name                                  5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4-YLMETHYL)PYRIDIN-3-YL]-1-NAPHTHYL}AMINO)CARBONYL]AMINO}-1H-PYRAZOL-2-IUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H39 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-06-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        575.723 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G2G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
G2G C3   C3   C 0 1 Y N N 36.639 35.294 22.187 4.519  0.406  -1.210 C3   G2G 1  
G2G C2   C2   C 0 1 Y N N 32.357 33.208 13.681 -4.588 0.707  -0.024 C2   G2G 2  
G2G N1   N1   N 0 1 N N N 33.554 33.147 14.541 -3.748 -0.404 0.107  N1   G2G 3  
G2G C7   C7   C 0 1 Y N N 36.810 35.868 23.478 5.893  0.543  -1.293 C7   G2G 4  
G2G C8   C8   C 0 1 Y N N 34.711 34.151 18.322 0.353  0.020  0.141  C8   G2G 5  
G2G C10  C10  C 0 1 Y N N 31.525 34.357 13.576 -4.192 2.000  -0.392 C10  G2G 6  
G2G C25  C25  C 0 1 Y N N 35.538 34.320 17.161 -0.236 -1.200 -0.120 C25  G2G 7  
G2G C26  C26  C 0 1 Y N N 37.582 35.296 16.101 -0.006 -3.549 -0.785 C26  G2G 8  
G2G C27  C27  C 0 1 Y N N 38.773 36.081 16.191 0.794  -4.585 -1.161 C27  G2G 9  
G2G C9   C9   C 0 1 N N N 35.706 39.362 26.490 10.161 0.452  0.507  C9   G2G 10 
G2G C12  C12  C 0 1 Y N N 30.530 33.932 12.671 -5.295 2.785  -0.411 C12  G2G 11 
G2G C13  C13  C 0 1 Y N N 32.473 30.852 12.766 -6.666 -0.353 0.545  C13  G2G 12 
G2G C14  C14  C 0 1 N N N 29.317 34.746 12.170 -5.333 4.252  -0.755 C14  G2G 13 
G2G C15  C15  C 0 1 N N N 28.688 35.476 13.382 -6.242 4.468  -1.966 C15  G2G 14 
G2G C16  C16  C 0 1 N N N 28.275 33.801 11.554 -5.876 5.042  0.438  C16  G2G 15 
G2G C17  C17  C 0 1 N N N 29.766 35.773 11.119 -3.919 4.735  -1.086 C17  G2G 16 
G2G C18  C18  C 0 1 Y N N 33.016 30.083 13.874 -6.486 -1.592 -0.070 C18  G2G 17 
G2G C19  C19  C 0 1 Y N N 32.449 30.262 11.449 -7.629 -0.210 1.545  C19  G2G 18 
G2G C20  C20  C 0 1 Y N N 32.945 28.939 11.229 -8.401 -1.292 1.915  C20  G2G 19 
G2G C21  C21  C 0 1 Y N N 33.519 28.752 13.666 -7.260 -2.668 0.313  C21  G2G 20 
G2G C22  C22  C 0 1 N N N 33.975 26.833 12.084 -9.067 -3.695 1.707  C22  G2G 21 
G2G N7   N7   N 1 1 Y N N 31.945 32.163 12.929 -5.894 0.721  0.172  N7   G2G 22 
G2G N8   N8   N 0 1 Y N N 30.788 32.638 12.298 -6.356 2.022  -0.067 N8   G2G 23 
G2G C24  C24  C 0 1 N N N 34.026 34.069 15.354 -2.426 -0.281 -0.123 C24  G2G 24 
G2G O1   O1   O 0 1 N N N 33.498 35.139 15.548 -1.963 0.797  -0.445 O1   G2G 25 
G2G N4   N4   N 0 1 N N N 35.153 33.713 15.984 -1.617 -1.351 0.003  N4   G2G 26 
G2G C4   C4   C 0 1 Y N N 36.739 35.116 17.251 0.564  -2.295 -0.512 C4   G2G 27 
G2G C5   C5   C 0 1 Y N N 37.125 35.752 18.537 1.964  -2.128 -0.633 C5   G2G 28 
G2G C6   C6   C 0 1 Y N N 36.242 35.552 19.679 2.539  -0.864 -0.358 C6   G2G 29 
G2G C28  C28  C 0 1 Y N N 39.151 36.696 17.425 2.171  -4.420 -1.280 C28  G2G 30 
G2G C29  C29  C 0 1 Y N N 38.338 36.538 18.587 2.757  -3.217 -1.023 C29  G2G 31 
G2G C30  C30  C 0 1 Y N N 35.056 34.754 19.549 1.725  0.189  0.024  C30  G2G 32 
G2G C37  C37  C 0 1 Y N N 36.459 37.547 21.201 4.888  -1.554 0.135  C37  G2G 33 
G2G C1   C1   C 0 1 Y N N 36.458 36.132 21.037 4.002  -0.669 -0.479 C1   G2G 34 
G2G C36  C36  C 0 1 Y N N 36.791 37.295 23.546 6.705  -0.378 -0.655 C36  G2G 35 
G2G N2   N2   N 0 1 Y N N 36.624 38.054 22.425 6.189  -1.382 0.028  N2   G2G 36 
G2G C23  C23  C 0 1 N N N 36.932 38.010 24.879 8.202  -0.233 -0.743 C23  G2G 37 
G2G N3   N3   N 0 1 N N N 35.625 38.149 25.617 8.693  0.496  0.435  N3   G2G 38 
G2G C31  C31  C 0 1 N N N 34.436 38.277 24.679 8.213  1.885  0.433  C31  G2G 39 
G2G C32  C32  C 0 1 N N N 33.131 38.409 25.482 8.697  2.589  1.704  C32  G2G 40 
G2G C33  C33  C 0 1 N N N 34.368 39.519 27.258 10.625 1.170  1.777  C33  G2G 41 
G2G O2   O2   O 0 1 N N N 33.246 39.575 26.305 10.123 2.509  1.773  O2   G2G 42 
G2G C34  C34  C 0 1 Y N N 33.473 28.195 12.334 -8.221 -2.517 1.297  C34  G2G 43 
G2G H3   H3   H 0 1 N N N 36.646 34.220 22.072 3.862  1.113  -1.695 H3   G2G 44 
G2G HN1  HN1  H 0 1 N N N 34.075 32.294 14.501 -4.118 -1.263 0.364  HN1  G2G 45 
G2G H7   H7   H 0 1 N N N 36.947 35.258 24.359 6.327  1.360  -1.849 H7   G2G 46 
G2G H8   H8   H 0 1 N N N 33.813 33.554 18.255 -0.264 0.856  0.437  H8   G2G 47 
G2G H10  H10  H 0 1 N N N 31.629 35.314 14.066 -3.184 2.315  -0.621 H10  G2G 48 
G2G H26  H26  H 0 1 N N N 37.314 34.835 15.162 -1.073 -3.691 -0.696 H26  G2G 49 
G2G H27  H27  H 0 1 N N N 39.394 36.211 15.317 0.353  -5.549 -1.370 H27  G2G 50 
G2G H91  1H9  H 0 1 N N N 36.533 39.248 27.207 10.493 -0.586 0.533  H91  G2G 51 
G2G H92  2H9  H 0 1 N N N 35.887 40.254 25.872 10.583 0.949  -0.367 H92  G2G 52 
G2G H151 1H15 H 0 0 N N N 28.539 34.761 14.204 -7.249 4.124  -1.731 H151 G2G 53 
G2G H152 2H15 H 0 0 N N N 29.360 36.281 13.714 -6.270 5.529  -2.215 H152 G2G 54 
G2G H153 3H15 H 0 0 N N N 27.718 35.905 13.089 -5.855 3.906  -2.816 H153 G2G 55 
G2G H161 1H16 H 0 0 N N N 27.498 33.575 12.299 -5.228 4.887  1.301  H161 G2G 56 
G2G H162 2H16 H 0 0 N N N 27.814 34.283 10.679 -5.904 6.102  0.189  H162 G2G 57 
G2G H163 3H16 H 0 0 N N N 28.766 32.867 11.242 -6.883 4.697  0.673  H163 G2G 58 
G2G H171 1H17 H 0 0 N N N 29.873 36.760 11.593 -3.533 4.173  -1.935 H171 G2G 59 
G2G H172 2H17 H 0 0 N N N 30.732 35.464 10.694 -3.947 5.796  -1.334 H172 G2G 60 
G2G H173 3H17 H 0 0 N N N 29.014 35.831 10.318 -3.272 4.581  -0.223 H173 G2G 61 
G2G H18  H18  H 0 1 N N N 33.042 30.516 14.863 -5.743 -1.709 -0.844 H18  G2G 62 
G2G H19  H19  H 0 1 N N N 32.051 30.827 10.619 -7.770 0.746  2.028  H19  G2G 63 
G2G H20  H20  H 0 1 N N N 32.922 28.505 10.240 -9.146 -1.183 2.689  H20  G2G 64 
G2G H21  H21  H 0 1 N N N 33.923 28.181 14.489 -7.122 -3.628 -0.162 H21  G2G 65 
G2G H221 1H22 H 0 0 N N N 34.100 26.681 11.002 -9.970 -3.724 1.096  H221 G2G 66 
G2G H222 2H22 H 0 0 N N N 34.944 26.702 12.587 -8.502 -4.616 1.563  H222 G2G 67 
G2G H223 3H22 H 0 0 N N N 33.255 26.099 12.476 -9.342 -3.598 2.757  H223 G2G 68 
G2G HN8  HN8  H 0 1 N N N 30.227 32.107 11.663 -7.275 2.322  0.002  HN8  G2G 69 
G2G HN4  HN4  H 0 1 N N N 35.727 32.993 15.593 -1.996 -2.227 0.180  HN4  G2G 70 
G2G H28  H28  H 0 1 N N N 40.056 37.283 17.478 2.784  -5.257 -1.580 H28  G2G 71 
G2G H29  H29  H 0 1 N N N 38.631 37.010 19.513 3.826  -3.102 -1.120 H29  G2G 72 
G2G H30  H30  H 0 1 N N N 34.416 34.613 20.407 2.164  1.153  0.233  H30  G2G 73 
G2G H37  H37  H 0 1 N N N 36.328 38.199 20.350 4.503  -2.388 0.704  H37  G2G 74 
G2G H231 1H23 H 0 0 N N N 37.624 37.432 25.509 8.662  -1.220 -0.777 H231 G2G 75 
G2G H232 2H23 H 0 0 N N N 37.303 39.024 24.672 8.461  0.320  -1.646 H232 G2G 76 
G2G H311 1H31 H 0 0 N N N 34.566 39.171 24.052 8.604  2.404  -0.442 H311 G2G 77 
G2G H312 2H31 H 0 0 N N N 34.379 37.376 24.050 7.123  1.893  0.405  H312 G2G 78 
G2G H321 1H32 H 0 0 N N N 32.275 38.511 24.799 8.391  3.635  1.680  H321 G2G 79 
G2G H322 2H32 H 0 0 N N N 32.967 37.515 26.101 8.262  2.102  2.577  H322 G2G 80 
G2G H331 1H33 H 0 0 N N N 34.232 38.660 27.931 10.247 0.642  2.653  H331 G2G 81 
G2G H332 2H33 H 0 0 N N N 34.393 40.450 27.843 11.715 1.190  1.806  H332 G2G 82 
# 
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 
G2G C3  C1   SING Y N 1  
G2G C3  C7   DOUB Y N 2  
G2G C3  H3   SING N N 3  
G2G C2  N7   DOUB Y N 4  
G2G C2  C10  SING Y N 5  
G2G C2  N1   SING N N 6  
G2G N1  C24  SING N N 7  
G2G N1  HN1  SING N N 8  
G2G C7  C36  SING Y N 9  
G2G C7  H7   SING N N 10 
G2G C8  C25  SING Y N 11 
G2G C8  C30  DOUB Y N 12 
G2G C8  H8   SING N N 13 
G2G C10 C12  DOUB Y N 14 
G2G C10 H10  SING N N 15 
G2G C25 N4   SING N N 16 
G2G C25 C4   DOUB Y N 17 
G2G C26 C27  DOUB Y N 18 
G2G C26 C4   SING Y N 19 
G2G C26 H26  SING N N 20 
G2G C27 C28  SING Y N 21 
G2G C27 H27  SING N N 22 
G2G C9  N3   SING N N 23 
G2G C9  C33  SING N N 24 
G2G C9  H91  SING N N 25 
G2G C9  H92  SING N N 26 
G2G C12 C14  SING N N 27 
G2G C12 N8   SING Y N 28 
G2G C13 C19  SING Y N 29 
G2G C13 N7   SING N N 30 
G2G C13 C18  DOUB Y N 31 
G2G C14 C17  SING N N 32 
G2G C14 C16  SING N N 33 
G2G C14 C15  SING N N 34 
G2G C15 H151 SING N N 35 
G2G C15 H152 SING N N 36 
G2G C15 H153 SING N N 37 
G2G C16 H161 SING N N 38 
G2G C16 H162 SING N N 39 
G2G C16 H163 SING N N 40 
G2G C17 H171 SING N N 41 
G2G C17 H172 SING N N 42 
G2G C17 H173 SING N N 43 
G2G C18 C21  SING Y N 44 
G2G C18 H18  SING N N 45 
G2G C19 C20  DOUB Y N 46 
G2G C19 H19  SING N N 47 
G2G C20 C34  SING Y N 48 
G2G C20 H20  SING N N 49 
G2G C21 C34  DOUB Y N 50 
G2G C21 H21  SING N N 51 
G2G C22 C34  SING N N 52 
G2G C22 H221 SING N N 53 
G2G C22 H222 SING N N 54 
G2G C22 H223 SING N N 55 
G2G N7  N8   SING Y N 56 
G2G N8  HN8  SING N N 57 
G2G C24 O1   DOUB N N 58 
G2G C24 N4   SING N N 59 
G2G N4  HN4  SING N N 60 
G2G C4  C5   SING Y N 61 
G2G C5  C29  SING Y N 62 
G2G C5  C6   DOUB Y N 63 
G2G C6  C30  SING Y N 64 
G2G C6  C1   SING N N 65 
G2G C28 C29  DOUB Y N 66 
G2G C28 H28  SING N N 67 
G2G C29 H29  SING N N 68 
G2G C30 H30  SING N N 69 
G2G C37 C1   DOUB Y N 70 
G2G C37 N2   SING Y N 71 
G2G C37 H37  SING N N 72 
G2G C36 N2   DOUB Y N 73 
G2G C36 C23  SING N N 74 
G2G C23 N3   SING N N 75 
G2G C23 H231 SING N N 76 
G2G C23 H232 SING N N 77 
G2G N3  C31  SING N N 78 
G2G C31 C32  SING N N 79 
G2G C31 H311 SING N N 80 
G2G C31 H312 SING N N 81 
G2G C32 O2   SING N N 82 
G2G C32 H321 SING N N 83 
G2G C32 H322 SING N N 84 
G2G C33 O2   SING N N 85 
G2G C33 H331 SING N N 86 
G2G C33 H332 SING N N 87 
# 
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 
G2G SMILES           ACDLabs              10.04 O=C(Nc2[n+](c1ccc(cc1)C)nc(c2)C(C)(C)C)Nc4c3c(cccc3)c(cc4)c5ccc(nc5)CN6CCOCC6 
G2G InChI            InChI                1.02b 
InChI=1/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,39,42)/p+1/fC35H39N6O2/h37-39H/q+1 
G2G InChIKey         InChI                1.02b AJSMPUSEUKXNDW-LANDSHRICP 
G2G SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C 
G2G SMILES           CACTVS               3.341 Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C 
G2G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6 
G2G SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6 
# 
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 
G2G "SYSTEMATIC NAME" ACDLabs              10.04 5-tert-butyl-2-(4-methylphenyl)-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]-1H-pyrazol-2-ium 
G2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[5-tert-butyl-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-yl]-3-[4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl]urea      
# 
