data_NTU
# 
_chem_comp.id                                    NTU 
_chem_comp.name                                  N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H38 N4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-14 
_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                        374.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NTU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1I83 
_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 
NTU "C2'"  C2*  C 0 1 N N N 0.694  10.208 69.306 27.777 11.555 9.131  "C2'"  NTU 1  
NTU "S1'"  S1*  S 0 1 N N N 1.251  9.119  67.957 28.788 12.323 7.846  "S1'"  NTU 2  
NTU N1     N1   N 0 1 N N N 0.026  8.394  65.622 27.571 14.308 6.615  N1     NTU 3  
NTU N2     N2   N 0 1 N N N -0.403 10.581 66.472 28.131 14.621 8.934  N2     NTU 4  
NTU "C1'"  C1*  C 0 1 N N N 0.188  9.383  66.546 28.069 13.943 7.744  "C1'"  NTU 5  
NTU C1     C1   C 0 1 N N N 0.610  7.061  65.591 27.663 13.342 5.519  C1     NTU 6  
NTU C2     C2   C 0 1 N N N -0.358 5.957  65.168 27.079 13.947 4.245  C2     NTU 7  
NTU C3     C3   C 0 1 N N N 0.126  4.941  64.065 25.596 14.300 4.396  C3     NTU 8  
NTU C4     C4   C 0 1 N N N -0.041 3.489  64.618 24.991 14.921 3.132  C4     NTU 9  
NTU C5     C5   C 0 1 N N N ?      ?      ?      23.515 15.294 3.288  C5     NTU 10 
NTU C6     C6   C 0 1 N N N ?      ?      ?      22.913 15.926 2.029  C6     NTU 11 
NTU C7     C7   C 0 1 N N N ?      ?      ?      21.415 16.241 2.095  C7     NTU 12 
NTU C8     C8   C 0 1 N N N ?      ?      ?      20.882 16.921 0.831  C8     NTU 13 
NTU C9     C9   C 0 1 N N N ?      ?      ?      19.398 17.290 0.921  C9     NTU 14 
NTU C10    C10  C 0 1 N N N ?      ?      ?      18.883 18.035 -0.312 C10    NTU 15 
NTU C11    C11  C 0 1 N N N ?      ?      ?      17.404 18.400 -0.161 C11    NTU 16 
NTU C12    C12  C 0 1 N N N ?      ?      ?      16.881 19.118 -1.408 C12    NTU 17 
NTU C13    C13  C 0 1 N N N ?      ?      ?      15.400 19.495 -1.314 C13    NTU 18 
NTU C14    C14  C 0 1 N N N ?      ?      ?      14.869 20.184 -2.566 C14    NTU 19 
NTU "C4'"  C4*  C 0 1 N N N ?      ?      ?      12.815 22.818 -4.799 "C4'"  NTU 20 
NTU "S2'"  S2*  S 0 1 N N N ?      ?      ?      14.027 21.480 -4.872 "S2'"  NTU 21 
NTU N3     N3   N 0 1 N N N ?      ?      ?      15.628 21.418 -2.783 N3     NTU 22 
NTU N4     N4   N 0 1 N N N ?      ?      ?      15.839 23.288 -4.283 N4     NTU 23 
NTU "C3'"  C3*  C 0 1 N N N ?      ?      ?      15.315 22.107 -3.823 "C3'"  NTU 24 
NTU "H2'1" 1H2* H 0 0 N N N 0.582  9.621  70.229 27.568 10.515 8.868  "H2'1" NTU 25 
NTU "H2'2" 2H2* H 0 0 N N N 1.437  11.003 69.466 26.831 12.094 9.230  "H2'2" NTU 26 
NTU "H2'3" 3H2* H 0 0 N N N -0.273 10.658 69.038 28.306 11.584 10.086 "H2'3" NTU 27 
NTU HN21   1HN2 H 0 0 N N N -0.091 11.080 67.281 28.555 14.198 9.753  HN21   NTU 28 
NTU HN22   2HN2 H 0 0 N N N -1.024 10.908 65.760 27.758 15.558 9.042  HN22   NTU 29 
NTU H11    H11  H 0 1 N N N 1.442  7.074  64.872 27.137 12.422 5.793  H11    NTU 30 
NTU H12    H12  H 0 1 N N N 0.925  6.829  66.619 28.717 13.091 5.359  H12    NTU 31 
NTU H21    H21  H 0 1 N N N -0.580 5.366  66.069 27.196 13.223 3.430  H21    NTU 32 
NTU H22    H22  H 0 1 N N N -1.208 6.486  64.712 27.654 14.840 3.974  H22    NTU 33 
NTU H31    H31  H 0 1 N N N -0.479 5.064  63.155 25.033 13.388 4.630  H31    NTU 34 
NTU H32    H32  H 0 1 N N N 1.181  5.130  63.817 25.455 14.984 5.241  H32    NTU 35 
NTU H41    H41  H 0 1 N N N 0.689  2.984  65.268 25.093 14.198 2.313  H41    NTU 36 
NTU H42    H42  H 0 1 N N N -0.772 3.095  65.340 25.578 15.803 2.851  H42    NTU 37 
NTU H51    H51  H 0 1 N N N ?      ?      ?      23.382 15.972 4.137  H51    NTU 38 
NTU H52    H52  H 0 1 N N N ?      ?      ?      22.939 14.389 3.522  H52    NTU 39 
NTU H61    H61  H 0 1 N N N ?      ?      ?      23.097 15.253 1.182  H61    NTU 40 
NTU H62    H62  H 0 1 N N N ?      ?      ?      23.453 16.855 1.805  H62    NTU 41 
NTU H71    H71  H 0 1 N N N ?      ?      ?      20.856 15.321 2.296  H71    NTU 42 
NTU H72    H72  H 0 1 N N N ?      ?      ?      21.245 16.900 2.956  H72    NTU 43 
NTU H81    H81  H 0 1 N N N ?      ?      ?      21.038 16.275 -0.040 H81    NTU 44 
NTU H82    H82  H 0 1 N N N ?      ?      ?      21.453 17.841 0.652  H82    NTU 45 
NTU H91    H91  H 0 1 N N N ?      ?      ?      18.803 16.383 1.082  H91    NTU 46 
NTU H92    H92  H 0 1 N N N ?      ?      ?      19.257 17.922 1.807  H92    NTU 47 
NTU H101   1H10 H 0 0 N N N ?      ?      ?      19.009 17.415 -1.206 H101   NTU 48 
NTU H102   2H10 H 0 0 N N N ?      ?      ?      19.473 18.948 -0.463 H102   NTU 49 
NTU H111   1H11 H 0 0 N N N ?      ?      ?      17.272 19.044 0.716  H111   NTU 50 
NTU H112   2H11 H 0 0 N N N ?      ?      ?      16.826 17.486 0.016  H112   NTU 51 
NTU H121   1H12 H 0 0 N N N ?      ?      ?      17.459 20.038 -1.559 H121   NTU 52 
NTU H122   2H12 H 0 0 N N N ?      ?      ?      17.046 18.492 -2.293 H122   NTU 53 
NTU H131   1H13 H 0 0 N N N ?      ?      ?      15.267 20.163 -0.454 H131   NTU 54 
NTU H132   2H13 H 0 0 N N N ?      ?      ?      14.802 18.600 -1.102 H132   NTU 55 
NTU H141   1H14 H 0 0 N N N ?      ?      ?      13.810 20.436 -2.461 H141   NTU 56 
NTU H142   2H14 H 0 0 N N N ?      ?      ?      14.982 19.537 -3.442 H142   NTU 57 
NTU "H4'1" 1H4* H 0 0 N N N ?      ?      ?      12.598 23.067 -3.757 "H4'1" NTU 58 
NTU "H4'2" 2H4* H 0 0 N N N ?      ?      ?      11.889 22.508 -5.291 "H4'2" NTU 59 
NTU "H4'3" 3H4* H 0 0 N N N ?      ?      ?      13.208 23.704 -5.304 "H4'3" NTU 60 
NTU HN41   1HN4 H 0 0 N N N ?      ?      ?      15.490 23.717 -5.133 HN41   NTU 61 
NTU HN42   2HN4 H 0 0 N N N ?      ?      ?      16.587 23.772 -3.798 HN42   NTU 62 
# 
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 
NTU "C2'" "S1'"  SING N N 1  
NTU "C2'" "H2'1" SING N N 2  
NTU "C2'" "H2'2" SING N N 3  
NTU "C2'" "H2'3" SING N N 4  
NTU "S1'" "C1'"  SING N N 5  
NTU N1    "C1'"  DOUB N Z 6  
NTU N1    C1     SING N N 7  
NTU N2    "C1'"  SING N N 8  
NTU N2    HN21   SING N N 9  
NTU N2    HN22   SING N N 10 
NTU C1    C2     SING N N 11 
NTU C1    H11    SING N N 12 
NTU C1    H12    SING N N 13 
NTU C2    C3     SING N N 14 
NTU C2    H21    SING N N 15 
NTU C2    H22    SING N N 16 
NTU C3    C4     SING N N 17 
NTU C3    H31    SING N N 18 
NTU C3    H32    SING N N 19 
NTU C4    C5     SING N N 20 
NTU C4    H41    SING N N 21 
NTU C4    H42    SING N N 22 
NTU C5    C6     SING N N 23 
NTU C5    H51    SING N N 24 
NTU C5    H52    SING N N 25 
NTU C6    C7     SING N N 26 
NTU C6    H61    SING N N 27 
NTU C6    H62    SING N N 28 
NTU C7    C8     SING N N 29 
NTU C7    H71    SING N N 30 
NTU C7    H72    SING N N 31 
NTU C8    C9     SING N N 32 
NTU C8    H81    SING N N 33 
NTU C8    H82    SING N N 34 
NTU C9    C10    SING N N 35 
NTU C9    H91    SING N N 36 
NTU C9    H92    SING N N 37 
NTU C10   C11    SING N N 38 
NTU C10   H101   SING N N 39 
NTU C10   H102   SING N N 40 
NTU C11   C12    SING N N 41 
NTU C11   H111   SING N N 42 
NTU C11   H112   SING N N 43 
NTU C12   C13    SING N N 44 
NTU C12   H121   SING N N 45 
NTU C12   H122   SING N N 46 
NTU C13   C14    SING N N 47 
NTU C13   H131   SING N N 48 
NTU C13   H132   SING N N 49 
NTU C14   N3     SING N N 50 
NTU C14   H141   SING N N 51 
NTU C14   H142   SING N N 52 
NTU "C4'" "S2'"  SING N N 53 
NTU "C4'" "H4'1" SING N N 54 
NTU "C4'" "H4'2" SING N N 55 
NTU "C4'" "H4'3" SING N N 56 
NTU "S2'" "C3'"  SING N N 57 
NTU N3    "C3'"  DOUB N N 58 
NTU N4    "C3'"  SING N N 59 
NTU N4    HN41   SING N N 60 
NTU N4    HN42   SING N N 61 
# 
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 
NTU SMILES           ACDLabs              10.04 N(=C(/SC)N)\CCCCCCCCCCCCCC/N=C(\SC)N                                                                                                            
NTU InChI            InChI                1.02b InChI=1/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)/f/h19-20H2/b21-17-,22-18? 
NTU InChIKey         InChI                1.02b IOKDMHHZKWLWKO-QSUBSASHDT                                                                                                                       
NTU SMILES_CANONICAL CACTVS               3.341 CSC(N)=NCCCCCCCCCCCCCCN=C(N)SC                                                                                                                  
NTU SMILES           CACTVS               3.341 CSC(N)=NCCCCCCCCCCCCCCN=C(N)SC                                                                                                                  
NTU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS/C(=N\CCCCCCCCCCCCCCN=C(N)SC)/N                                                                                                               
NTU SMILES           "OpenEye OEToolkits" 1.5.0 CSC(=NCCCCCCCCCCCCCCN=C(N)SC)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 
NTU "SYSTEMATIC NAME" ACDLabs              10.04 
;dimethyl N',N'''-tetradecane-1,14-diylbis(imidothiocarbamate)
;
NTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[14-[(amino-methylsulfanyl-methylidene)amino]tetradecyl]-1-methylsulfanyl-methanimidamide" 
# 
