data_TQT
# 
_chem_comp.id                                    TQT 
_chem_comp.name                                  6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H33 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-20 
_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                        307.477 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQT 
_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        1S3W 
_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 
TQT "C2'"  "C2'"  C 0 1 N N R 27.470 12.910 -4.664 -0.032 0.843  4.573  "C2'"  TQT 1  
TQT "C4'"  "C4'"  C 0 1 N N R 27.074 13.026 -2.492 1.092  -0.523 3.009  "C4'"  TQT 2  
TQT C4B    C4*    C 0 1 N N R 28.328 13.484 -2.269 -0.223 -1.248 2.719  C4B    TQT 3  
TQT "C6'"  "C6'"  C 0 1 N N S 29.952 14.849 -0.905 -0.192 -0.424 0.359  "C6'"  TQT 4  
TQT "C7'"  "C7'"  C 0 1 N N N 31.089 14.353 -1.828 -1.373 0.498  0.669  "C7'"  TQT 5  
TQT C8B    C8*    C 0 1 N N S 29.132 13.644 -3.321 -1.391 -0.309 3.029  C8B    TQT 6  
TQT "C9'"  "C9'"  C 0 1 N N N 30.463 15.031 0.574  -0.245 -0.846 -1.109 "C9'"  TQT 7  
TQT "C'0"  C*0    C 0 1 N N N 32.608 16.434 0.056  1.170  0.948  -1.738 "C'0"  TQT 8  
TQT "C'1"  C*1    C 0 1 N N S 32.761 14.342 1.213  -0.196 -0.125 -3.344 "C'1"  TQT 9  
TQT "C'2"  C*2    C 0 1 N N N 32.526 13.173 1.840  -1.520 -0.141 -4.070 "C'2"  TQT 10 
TQT "C'3"  C*3    C 0 1 N N N 33.583 12.452 2.291  -1.280 -0.695 -5.485 "C'3"  TQT 11 
TQT "C'4"  C*4    C 0 1 N N N 34.833 12.929 2.128  -0.234 0.125  -6.233 "C'4"  TQT 12 
TQT "C'5"  C*5    C 0 1 N N N 35.055 14.092 1.522  1.077  0.224  -5.439 "C'5"  TQT 13 
TQT "C'6"  C*6    C 0 1 N N R 34.008 14.776 1.031  0.745  0.853  -4.096 "C'6"  TQT 14 
TQT "C'7"  C*7    C 0 1 N N N 34.110 16.103 0.341  1.914  0.929  -3.101 "C'7"  TQT 15 
TQT "N1'"  "N1'"  N 0 1 N N N 28.621 13.367 -4.513 -1.297 0.115  4.434  "N1'"  TQT 16 
TQT "N2'"  "N2'"  N 0 1 N N N 26.966 12.588 -6.007 0.031  1.458  5.906  "N2'"  TQT 17 
TQT "N3'"  "N3'"  N 0 1 N N N 26.776 12.586 -3.630 1.099  -0.075 4.408  "N3'"  TQT 18 
TQT "N4'"  "N4'"  N 0 1 N N N 26.172 12.886 -1.388 2.219  -1.438 2.782  "N4'"  TQT 19 
TQT "C5'"  "C5'"  C 0 1 N N N 28.765 13.879 -0.888 -0.272 -1.665 1.250  "C5'"  TQT 20 
TQT "C8'"  "C8'"  C 0 1 N N N 30.534 14.183 -3.299 -1.313 0.924  2.137  "C8'"  TQT 21 
TQT "N'0"  N*0    N 0 1 N N N 31.875 15.321 0.614  -0.168 0.345  -1.964 "N'0"  TQT 22 
TQT "H2'"  "H2'"  H 0 1 N N N 27.069 13.944 -4.773 0.021  1.622  3.813  "H2'"  TQT 23 
TQT "H4'"  "H4'"  H 0 1 N N N 26.556 13.979 -2.747 1.186  0.339  2.350  "H4'"  TQT 24 
TQT H4B    H4*    H 0 1 N N N 28.888 12.714 -1.688 -0.294 -2.134 3.350  H4B    TQT 25 
TQT "H6'"  "H6'"  H 0 1 N N N 29.618 15.829 -1.318 0.741  0.103  0.553  "H6'"  TQT 26 
TQT "H7'1" "1H7'" H 0 0 N N N 31.984 15.016 -1.788 -2.307 -0.031 0.483  "H7'1" TQT 27 
TQT "H7'2" "2H7'" H 0 0 N N N 31.565 13.420 -1.446 -1.322 1.381  0.032  "H7'2" TQT 28 
TQT "H8'"  H8*    H 0 1 N N N 29.668 13.351 -2.388 -2.338 -0.821 2.862  "H8'"  TQT 29 
TQT "H9'1" "1H9'" H 0 0 N N N 29.872 15.805 1.117  -1.180 -1.372 -1.303 "H9'1" TQT 30 
TQT "H9'2" "2H9'" H 0 0 N N N 30.210 14.146 1.204  0.594  -1.505 -1.329 "H9'2" TQT 31 
TQT "H'01" 1H*0   H 0 0 N N N 32.282 17.429 0.438  1.723  0.359  -1.005 "H'01" TQT 32 
TQT "H'02" 2H*0   H 0 0 N N N 32.383 16.632 -1.017 1.062  1.974  -1.388 "H'02" TQT 33 
TQT "H'1"  H*1    H 0 1 N N N 31.991 13.659 1.644  0.247  -1.120 -3.383 "H'1"  TQT 34 
TQT "H'21" 1H*2   H 0 0 N N N 31.823 13.352 2.687  -1.909 0.874  -4.131 "H'21" TQT 35 
TQT "H'22" 2H*2   H 0 0 N N N 31.904 12.526 1.177  -2.227 -0.778 -3.538 "H'22" TQT 36 
TQT "H'31" 1H*3   H 0 0 N N N 33.425 12.230 3.372  -2.217 -0.671 -6.041 "H'31" TQT 37 
TQT "H'32" 2H*3   H 0 0 N N N 33.531 11.430 1.846  -0.937 -1.727 -5.410 "H'32" TQT 38 
TQT "H'41" 1H*4   H 0 0 N N N 35.321 12.963 3.129  -0.624 1.128  -6.404 "H'41" TQT 39 
TQT "H'42" 2H*4   H 0 0 N N N 35.434 12.148 1.606  -0.033 -0.346 -7.195 "H'42" TQT 40 
TQT "H'51" 1H*5   H 0 0 N N N 35.626 14.754 2.212  1.789  0.850  -5.976 "H'51" TQT 41 
TQT "H'52" 2H*5   H 0 0 N N N 35.798 13.936 0.706  1.496  -0.770 -5.289 "H'52" TQT 42 
TQT "H'6"  H*6    H 0 1 N N N 34.903 14.264 0.607  0.278  1.829  -4.227 "H'6"  TQT 43 
TQT "H'71" 1H*7   H 0 0 N N N 34.776 16.121 -0.552 2.488  1.844  -3.245 "H'71" TQT 44 
TQT "H'72" 2H*7   H 0 0 N N N 34.668 16.887 0.903  2.554  0.051  -3.184 "H'72" TQT 45 
TQT "H1'"  "H1'"  H 0 1 N N N 28.692 14.211 -5.081 -2.035 0.787  4.584  "H1'"  TQT 46 
TQT "H2'1" "1H2'" H 0 0 N N N 26.025 12.214 -6.130 0.910  1.950  5.956  "H2'1" TQT 47 
TQT "H2'2" "2H2'" H 0 0 N N N 27.624 11.948 -6.451 -0.694 2.158  5.936  "H2'2" TQT 48 
TQT "H3'"  "H3'"  H 0 1 N N N 26.739 11.568 -3.577 1.937  0.472  4.534  "H3'"  TQT 49 
TQT "H4'1" "1H4'" H 0 0 N N N 25.227 12.540 -1.556 3.060  -0.920 2.989  "H4'1" TQT 50 
TQT "H4'2" "2H4'" H 0 0 N N N 26.111 13.779 -0.900 2.147  -2.164 3.479  "H4'2" TQT 51 
TQT "H5'1" "1H5'" H 0 0 N N N 27.913 14.296 -0.301 0.567  -2.323 1.032  "H5'1" TQT 52 
TQT "H5'2" "2H5'" H 0 0 N N N 28.988 12.981 -0.265 -1.206 -2.192 1.054  "H5'2" TQT 53 
TQT "H8'1" "1H8'" H 0 0 N N N 30.607 15.138 -3.869 -0.376 1.450  2.324  "H8'1" TQT 54 
TQT "H8'2" "2H8'" H 0 0 N N N 31.216 13.554 -3.916 -2.150 1.587  2.357  "H8'2" TQT 55 
# 
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 
TQT "C2'" "N1'"  SING N N 1  
TQT "C2'" "N2'"  SING N N 2  
TQT "C2'" "N3'"  SING N N 3  
TQT "C2'" "H2'"  SING N N 4  
TQT "C4'" C4B    SING N N 5  
TQT "C4'" "N3'"  SING N N 6  
TQT "C4'" "N4'"  SING N N 7  
TQT "C4'" "H4'"  SING N N 8  
TQT C4B   C8B    SING N N 9  
TQT C4B   "C5'"  SING N N 10 
TQT C4B   H4B    SING N N 11 
TQT "C6'" "C7'"  SING N N 12 
TQT "C6'" "C9'"  SING N N 13 
TQT "C6'" "C5'"  SING N N 14 
TQT "C6'" "H6'"  SING N N 15 
TQT "C7'" "C8'"  SING N N 16 
TQT "C7'" "H7'1" SING N N 17 
TQT "C7'" "H7'2" SING N N 18 
TQT C8B   "N1'"  SING N N 19 
TQT C8B   "C8'"  SING N N 20 
TQT C8B   "H8'"  SING N N 21 
TQT "C9'" "N'0"  SING N N 22 
TQT "C9'" "H9'1" SING N N 23 
TQT "C9'" "H9'2" SING N N 24 
TQT "C'0" "C'7"  SING N N 25 
TQT "C'0" "N'0"  SING N N 26 
TQT "C'0" "H'01" SING N N 27 
TQT "C'0" "H'02" SING N N 28 
TQT "C'1" "C'2"  SING N N 29 
TQT "C'1" "C'6"  SING N N 30 
TQT "C'1" "N'0"  SING N N 31 
TQT "C'1" "H'1"  SING N N 32 
TQT "C'2" "C'3"  SING N N 33 
TQT "C'2" "H'21" SING N N 34 
TQT "C'2" "H'22" SING N N 35 
TQT "C'3" "C'4"  SING N N 36 
TQT "C'3" "H'31" SING N N 37 
TQT "C'3" "H'32" SING N N 38 
TQT "C'4" "C'5"  SING N N 39 
TQT "C'4" "H'41" SING N N 40 
TQT "C'4" "H'42" SING N N 41 
TQT "C'5" "C'6"  SING N N 42 
TQT "C'5" "H'51" SING N N 43 
TQT "C'5" "H'52" SING N N 44 
TQT "C'6" "C'7"  SING N N 45 
TQT "C'6" "H'6"  SING N N 46 
TQT "C'7" "H'71" SING N N 47 
TQT "C'7" "H'72" SING N N 48 
TQT "N1'" "H1'"  SING N N 49 
TQT "N2'" "H2'1" SING N N 50 
TQT "N2'" "H2'2" SING N N 51 
TQT "N3'" "H3'"  SING N N 52 
TQT "N4'" "H4'1" SING N N 53 
TQT "N4'" "H4'2" SING N N 54 
TQT "C5'" "H5'1" SING N N 55 
TQT "C5'" "H5'2" SING N N 56 
TQT "C8'" "H8'1" SING N N 57 
TQT "C8'" "H8'2" SING N N 58 
# 
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 
TQT SMILES           ACDLabs              10.04 NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4                                                                                                                   
TQT InChI            InChI                1.02b InChI=1/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1 
TQT InChIKey         InChI                1.02b HDQIGGQUKAQTGU-SZTTVXCBBR                                                                                                                            
TQT SMILES_CANONICAL CACTVS               3.341 N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34                                                                                    
TQT SMILES           CACTVS               3.341 N[CH]1N[CH](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC[CH]34                                                                                              
TQT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N                                                                                                           
TQT SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)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 
TQT "SYSTEMATIC NAME" ACDLabs              10.04 (2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]decahydroquinazoline-2,4-diamine              
TQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6S)-6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline-2,4-diamine 
# 
