data_G6T
# 
_chem_comp.id                                    G6T 
_chem_comp.name                                  "3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-20 
_chem_comp.pdbx_modified_date                    2014-12-05 
_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                        402.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6T 
_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        4CFX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
G6T N1   N1   N 0 1 Y N N -8.389  -22.265 23.112 -2.781 -2.404 -0.009 N1   G6T 1  
G6T C2   C2   C 0 1 Y N N -9.376  -22.689 23.892 -1.930 -3.415 0.105  C2   G6T 2  
G6T N2   N2   N 0 1 N N N -10.573 -22.157 23.777 -2.431 -4.703 0.205  N2   G6T 3  
G6T N3   N3   N 0 1 Y N N -9.155  -23.658 24.783 -0.621 -3.237 0.126  N3   G6T 4  
G6T C4   C4   C 0 1 Y N N -7.946  -24.206 24.900 -0.102 -2.008 0.031  C4   G6T 5  
G6T C5   C5   C 0 1 Y N N -6.968  -23.792 24.134 -0.977 -0.914 -0.091 C5   G6T 6  
G6T C6   C6   C 0 1 Y N N -7.200  -22.842 23.265 -2.350 -1.151 -0.108 C6   G6T 7  
G6T O6   O6   O 0 1 N N N -6.115  -22.535 22.568 -3.227 -0.125 -0.225 O6   G6T 8  
G6T N7   N7   N 0 1 Y N N -5.866  -24.465 24.417 -0.180 0.213  -0.169 N7   G6T 9  
G6T C8   C8   C 0 1 Y N N -6.195  -25.303 25.375 1.117  -0.210 -0.095 C8   G6T 10 
G6T N9   N9   N 0 1 Y N N -7.470  -25.152 25.676 1.150  -1.518 0.022  N9   G6T 11 
G6T CAL  CAL  C 0 1 N N N -6.199  -21.450 21.691 -4.617 -0.458 -0.235 CAL  G6T 12 
G6T CAM  CAM  C 0 1 N N N -4.824  -21.505 21.150 -5.447 0.820  -0.372 CAM  G6T 13 
G6T CAN  CAN  C 0 1 N N N -4.737  -22.706 20.199 -6.926 0.456  -0.508 CAN  G6T 14 
G6T CAO  CAO  C 0 1 N N N -3.376  -22.821 19.689 -7.756 1.734  -0.645 CAO  G6T 15 
G6T CAP  CAP  C 0 1 N N N -3.129  -21.548 18.886 -7.557 2.607  0.595  CAP  G6T 16 
G6T CAQ  CAQ  C 0 1 N N N -3.202  -20.318 19.809 -6.078 2.971  0.731  CAQ  G6T 17 
G6T CAR  CAR  C 0 1 N N N -4.572  -20.235 20.428 -5.248 1.693  0.869  CAR  G6T 18 
G6T CAS  CAS  C 0 1 Y N N -5.384  -26.169 25.962 2.303  0.671  -0.141 CAS  G6T 19 
G6T CAT  CAT  C 0 1 Y N N -5.817  -26.805 27.118 2.147  2.051  -0.269 CAT  G6T 20 
G6T CAU  CAU  C 0 1 Y N N -5.015  -27.710 27.775 3.258  2.868  -0.311 CAU  G6T 21 
G6T CAV  CAV  C 0 1 Y N N -3.768  -27.989 27.268 4.526  2.320  -0.227 CAV  G6T 22 
G6T CAW  CAW  C 0 1 Y N N -3.320  -27.368 26.116 4.688  0.952  -0.101 CAW  G6T 23 
G6T CAX  CAX  C 0 1 Y N N -4.122  -26.444 25.454 3.585  0.125  -0.051 CAX  G6T 24 
G6T SAY  SAY  S 0 1 N N N -1.752  -27.798 25.603 6.307  0.265  0.005  SAY  G6T 25 
G6T OAZ  OAZ  O 0 1 N N N -0.757  -27.325 26.660 7.183  1.205  -0.602 OAZ  G6T 26 
G6T NBA  NBA  N 0 1 N N N -1.418  -27.208 24.319 6.715  0.214  1.609  NBA  G6T 27 
G6T OBB  OBB  O 0 1 N N N -1.641  -29.311 25.485 6.199  -1.085 -0.424 OBB  G6T 28 
G6T HN2  HN2  H 0 1 N N N -10.560 -21.457 23.063 -3.389 -4.853 0.192  HN2  G6T 29 
G6T HN2A HN2A H 0 0 N N N -11.232 -22.869 23.534 -1.823 -5.455 0.289  HN2A G6T 30 
G6T HN7  HN7  H 0 1 N N N -4.968  -24.359 23.991 -0.484 1.129  -0.260 HN7  G6T 31 
G6T HAL  HAL  H 0 1 N N N -6.959  -21.605 20.911 -4.826 -1.119 -1.075 HAL  G6T 32 
G6T HALA HALA H 0 0 N N N -6.401  -20.505 22.217 -4.877 -0.961 0.697  HALA G6T 33 
G6T HAM  HAM  H 0 1 N N N -4.097  -21.629 21.967 -5.125 1.368  -1.257 HAM  G6T 34 
G6T HAN  HAN  H 0 1 N N N -5.004  -23.624 20.742 -7.068 -0.166 -1.392 HAN  G6T 35 
G6T HANA HANA H 0 0 N N N -5.433  -22.561 19.359 -7.248 -0.093 0.377  HANA G6T 36 
G6T HAO  HAO  H 0 1 N N N -2.660  -22.895 20.520 -7.434 2.282  -1.531 HAO  G6T 37 
G6T HAOA HAOA H 0 0 N N N -3.282  -23.707 19.043 -8.810 1.474  -0.742 HAOA G6T 38 
G6T HAP  HAP  H 0 1 N N N -2.132  -21.597 18.423 -8.149 3.517  0.498  HAP  G6T 39 
G6T HAPA HAPA H 0 0 N N N -3.894  -21.459 18.100 -7.879 2.058  1.481  HAPA G6T 40 
G6T HAQ  HAQ  H 0 1 N N N -2.446  -20.410 20.603 -5.756 3.520  -0.154 HAQ  G6T 41 
G6T HAQA HAQA H 0 0 N N N -3.009  -19.408 19.223 -5.936 3.593  1.615  HAQA G6T 42 
G6T HAR  HAR  H 0 1 N N N -5.329  -20.095 19.642 -5.570 1.144  1.754  HAR  G6T 43 
G6T HARA HARA H 0 0 N N N -4.614  -19.391 21.132 -4.194 1.953  0.965  HARA G6T 44 
G6T HAT  HAT  H 0 1 N N N -6.800  -26.586 27.508 1.158  2.480  -0.335 HAT  G6T 45 
G6T HAU  HAU  H 0 1 N N N -5.360  -28.194 28.676 3.138  3.937  -0.410 HAU  G6T 46 
G6T HAV  HAV  H 0 1 N N N -3.132  -28.700 27.774 5.393  2.964  -0.261 HAV  G6T 47 
G6T HAX  HAX  H 0 1 N N N -3.769  -25.950 24.561 3.713  -0.942 0.053  HAX  G6T 48 
G6T HNBA HNBA H 0 0 N N N -0.494  -27.484 24.055 7.313  -0.476 1.936  HNBA G6T 49 
G6T HNBB HNBB H 0 0 N N N -2.069  -27.522 23.628 6.355  0.874  2.222  HNBB G6T 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 
G6T N1  C2   DOUB Y N 1  
G6T N1  C6   SING Y N 2  
G6T C2  N2   SING N N 3  
G6T C2  N3   SING Y N 4  
G6T N3  C4   DOUB Y N 5  
G6T C4  C5   SING Y N 6  
G6T C4  N9   SING Y N 7  
G6T C5  C6   DOUB Y N 8  
G6T C5  N7   SING Y N 9  
G6T C6  O6   SING N N 10 
G6T O6  CAL  SING N N 11 
G6T N7  C8   SING Y N 12 
G6T C8  N9   DOUB Y N 13 
G6T C8  CAS  SING N N 14 
G6T CAL CAM  SING N N 15 
G6T CAM CAN  SING N N 16 
G6T CAM CAR  SING N N 17 
G6T CAN CAO  SING N N 18 
G6T CAO CAP  SING N N 19 
G6T CAP CAQ  SING N N 20 
G6T CAQ CAR  SING N N 21 
G6T CAS CAT  DOUB Y N 22 
G6T CAS CAX  SING Y N 23 
G6T CAT CAU  SING Y N 24 
G6T CAU CAV  DOUB Y N 25 
G6T CAV CAW  SING Y N 26 
G6T CAW CAX  DOUB Y N 27 
G6T CAW SAY  SING N N 28 
G6T SAY OAZ  DOUB N N 29 
G6T SAY NBA  SING N N 30 
G6T SAY OBB  DOUB N N 31 
G6T N2  HN2  SING N N 32 
G6T N2  HN2A SING N N 33 
G6T N7  HN7  SING N N 34 
G6T CAL HAL  SING N N 35 
G6T CAL HALA SING N N 36 
G6T CAM HAM  SING N N 37 
G6T CAN HAN  SING N N 38 
G6T CAN HANA SING N N 39 
G6T CAO HAO  SING N N 40 
G6T CAO HAOA SING N N 41 
G6T CAP HAP  SING N N 42 
G6T CAP HAPA SING N N 43 
G6T CAQ HAQ  SING N N 44 
G6T CAQ HAQA SING N N 45 
G6T CAR HAR  SING N N 46 
G6T CAR HARA SING N N 47 
G6T CAT HAT  SING N N 48 
G6T CAU HAU  SING N N 49 
G6T CAV HAV  SING N N 50 
G6T CAX HAX  SING N N 51 
G6T NBA HNBA SING N N 52 
G6T NBA HNBB SING N N 53 
# 
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 
G6T SMILES           ACDLabs              12.01 "O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4"                                                                                                                      
G6T InChI            InChI                1.03  "InChI=1S/C18H22N6O3S/c19-18-23-16-14(17(24-18)27-10-11-5-2-1-3-6-11)21-15(22-16)12-7-4-8-13(9-12)28(20,25)26/h4,7-9,11H,1-3,5-6,10H2,(H2,20,25,26)(H3,19,21,22,23,24)" 
G6T InChIKey         InChI                1.03  XNHSEOXNPOIZSH-UHFFFAOYSA-N                                                                                                                                             
G6T SMILES_CANONICAL CACTVS               3.385 "Nc1nc(OCC2CCCCC2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O"                                                                                                                 
G6T SMILES           CACTVS               3.385 "Nc1nc(OCC2CCCCC2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O"                                                                                                                 
G6T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N"                                                                                                                 
G6T SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)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 
G6T "SYSTEMATIC NAME" ACDLabs              12.01 "3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide"  
G6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G6T "Create component" 2013-11-20 EBI  
G6T "Initial release"  2014-12-10 RCSB 
# 
