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 2011-06-04 _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 Y 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 Y 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 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" G2G InChI InChI 1.03 "InChI=1S/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" G2G InChIKey InChI 1.03 AJSMPUSEUKXNDW-UHFFFAOYSA-O # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G2G "Create component" 2007-06-06 RCSB G2G "Modify aromatic_flag" 2011-06-04 RCSB G2G "Modify descriptor" 2011-06-04 RCSB #