data_TIN
# 
_chem_comp.id                                    TIN 
_chem_comp.name                                  
;2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H46 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-17 
_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                        538.784 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TIN 
_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        1N94 
_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 
TIN C1   C1   C 0 1 N N N 47.696 52.935 -1.570 -4.457 1.255  -5.977 C1   TIN 1  
TIN C2   C2   C 0 1 N N N 47.969 51.413 -1.692 -2.959 1.484  -5.760 C2   TIN 2  
TIN C3   C3   C 0 1 N N N 49.479 51.098 -1.529 -2.396 0.371  -4.874 C3   TIN 3  
TIN C4   C4   C 0 1 N N N 50.340 51.883 -2.544 -2.611 -0.981 -5.556 C4   TIN 4  
TIN C5   C5   C 0 1 N N N 50.094 53.407 -2.424 -4.109 -1.210 -5.773 C5   TIN 5  
TIN C6   C6   C 0 1 N N N 48.587 53.763 -2.546 -4.672 -0.097 -6.658 C6   TIN 6  
TIN C17  C17  C 0 1 N N N 49.734 49.586 -1.656 -0.899 0.600  -4.658 C17  TIN 7  
TIN C19  C19  C 0 1 N N N 50.421 48.980 -0.414 -0.335 -0.512 -3.772 C19  TIN 8  
TIN N2   N2   N 0 1 N N N 51.088 47.699 -0.783 1.101  -0.292 -3.564 N2   TIN 9  
TIN C25  C25  C 0 1 N N N 50.545 46.551 0.000  1.748  -0.464 -4.872 C25  TIN 10 
TIN C26  C26  C 0 1 N N N 49.463 45.844 -0.842 3.220  -0.058 -4.770 C26  TIN 11 
TIN C29  C29  C 0 1 N N N 48.823 44.644 -0.141 3.860  -0.111 -6.159 C29  TIN 12 
TIN C32  C32  C 0 1 N N N 48.000 43.776 -1.110 5.358  0.176  -6.040 C32  TIN 13 
TIN C38  C38  C 0 1 N N N 52.616 47.745 -0.839 1.577  -1.389 -2.711 C38  TIN 14 
TIN C40  C40  C 0 1 Y N N 53.346 48.393 0.336  1.270  -1.074 -1.270 C40  TIN 15 
TIN C43  C43  C 0 1 Y N N 53.874 47.570 1.390  0.105  -1.552 -0.694 C43  TIN 16 
TIN C44  C44  C 0 1 Y N N 54.542 48.189 2.496  -0.188 -1.271 0.624  C44  TIN 17 
TIN C45  C45  C 0 1 Y N N 54.668 49.622 2.534  0.691  -0.501 1.385  C45  TIN 18 
TIN C46  C46  C 0 1 Y N N 54.139 50.443 1.462  1.874  -0.016 0.799  C46  TIN 19 
TIN C47  C47  C 0 1 Y N N 53.481 49.804 0.375  2.155  -0.315 -0.531 C47  TIN 20 
TIN C51  C51  C 0 1 Y N N 54.218 51.926 1.409  2.818  0.803  1.594  C51  TIN 21 
TIN C52  C52  C 0 1 Y N N 53.091 52.725 1.780  3.547  0.222  2.630  C52  TIN 22 
TIN C53  C53  C 0 1 Y N N 53.194 54.144 1.727  4.429  0.990  3.364  C53  TIN 23 
TIN C54  C54  C 0 1 Y N N 54.405 54.782 1.307  4.581  2.335  3.081  C54  TIN 24 
TIN C55  C55  C 0 1 Y N N 55.532 53.992 0.931  3.856  2.918  2.057  C55  TIN 25 
TIN C56  C56  C 0 1 Y N N 55.427 52.575 0.987  2.976  2.160  1.313  C56  TIN 26 
TIN C65  C65  C 0 1 N N N 55.363 50.182 3.734  0.382  -0.197 2.796  C65  TIN 27 
TIN C66  C66  C 0 1 N N S 54.310 51.524 5.766  -1.057 -0.364 4.754  C66  TIN 28 
TIN O67  O67  O 0 1 N N N 56.556 50.481 3.701  1.152  0.474  3.456  O67  TIN 29 
TIN C68  C68  C 0 1 N N N 52.925 51.582 6.373  -0.479 -1.439 5.637  C68  TIN 30 
TIN O69  O69  O 0 1 N N N 52.052 50.897 5.870  -0.356 -2.693 5.175  O69  TIN 31 
TIN O70  O70  O 0 1 N N N 52.713 52.313 7.331  -0.125 -1.172 6.761  O70  TIN 32 
TIN N1   N1   N 0 1 N N N 54.655 50.362 4.905  -0.751 -0.665 3.353  N1   TIN 33 
TIN C74  C74  C 0 1 N N N 54.646 52.846 5.070  -2.575 -0.310 4.944  C74  TIN 34 
TIN C76  C76  C 0 1 N N N 54.771 54.029 6.020  -3.162 0.781  4.047  C76  TIN 35 
TIN S1   S1   S 0 1 N N N 55.142 55.547 5.162  -4.961 0.845  4.273  S1   TIN 36 
TIN C82  C82  C 0 1 N N N 55.083 56.607 6.616  -5.375 2.186  3.123  C82  TIN 37 
TIN C7   C7   C 0 1 N N N 51.757 52.249 2.372  3.383  -1.242 2.940  C7   TIN 38 
TIN HC11 1HC1 H 0 0 N N N 47.812 53.285 -0.518 -4.968 1.262  -5.014 HC11 TIN 39 
TIN HC12 2HC1 H 0 0 N N N 46.615 53.166 -1.712 -4.858 2.047  -6.608 HC12 TIN 40 
TIN HC21 1HC2 H 0 0 N N N 47.565 51.000 -2.645 -2.806 2.447  -5.275 HC21 TIN 41 
TIN HC22 2HC2 H 0 0 N N N 47.349 50.827 -0.975 -2.448 1.476  -6.723 HC22 TIN 42 
TIN HC3  HC3  H 0 1 N N N 49.782 51.427 -0.507 -2.908 0.378  -3.912 HC3  TIN 43 
TIN HC41 1HC4 H 0 0 N N N 50.177 51.522 -3.586 -2.100 -0.989 -6.519 HC41 TIN 44 
TIN HC42 2HC4 H 0 0 N N N 51.422 51.633 -2.444 -2.210 -1.774 -4.925 HC42 TIN 45 
TIN HC51 1HC5 H 0 0 N N N 50.706 53.975 -3.163 -4.620 -1.203 -4.810 HC51 TIN 46 
TIN HC52 2HC5 H 0 0 N N N 50.532 53.815 -1.483 -4.262 -2.174 -6.258 HC52 TIN 47 
TIN HC61 1HC6 H 0 0 N N N 48.421 54.857 -2.410 -5.739 -0.261 -6.813 HC61 TIN 48 
TIN HC62 2HC6 H 0 0 N N N 48.234 53.658 -3.598 -4.161 -0.105 -7.621 HC62 TIN 49 
TIN H171 1H17 H 0 0 N N N 50.313 49.357 -2.581 -0.745 1.564  -4.172 H171 TIN 50 
TIN H172 2H17 H 0 0 N N N 48.789 49.043 -1.892 -0.387 0.592  -5.620 H172 TIN 51 
TIN H191 1H19 H 0 0 N N N 49.713 48.854 0.438  -0.489 -1.476 -4.258 H191 TIN 52 
TIN H192 2H19 H 0 0 N N N 51.126 49.697 0.067  -0.847 -0.505 -2.810 H192 TIN 53 
TIN H251 1H25 H 0 0 N N N 50.170 46.859 1.004  1.248  0.164  -5.610 H251 TIN 54 
TIN H252 2H25 H 0 0 N N N 51.344 45.852 0.341  1.679  -1.508 -5.178 H252 TIN 55 
TIN H261 1H26 H 0 0 N N N 49.871 45.547 -1.836 3.741  -0.746 -4.104 H261 TIN 56 
TIN H262 2H26 H 0 0 N N N 48.683 46.570 -1.169 3.291  0.954  -4.375 H262 TIN 57 
TIN H291 1H29 H 0 0 N N N 48.209 44.967 0.732  3.396  0.637  -6.801 H291 TIN 58 
TIN H292 2H29 H 0 0 N N N 49.588 44.035 0.396  3.714  -1.101 -6.590 H292 TIN 59 
TIN H321 1H32 H 0 0 N N N 48.614 43.453 -1.983 5.830  0.054  -7.015 H321 TIN 60 
TIN H322 2H32 H 0 0 N N N 47.534 42.902 -0.599 5.506  1.198  -5.691 H322 TIN 61 
TIN H323 3H32 H 0 0 N N N 47.235 44.385 -1.647 5.807  -0.517 -5.330 H323 TIN 62 
TIN H381 1H38 H 0 0 N N N 52.935 48.236 -1.788 1.076  -2.314 -2.995 H381 TIN 63 
TIN H382 2H38 H 0 0 N N N 53.010 46.714 -0.994 2.654  -1.506 -2.836 H382 TIN 64 
TIN HC43 HC43 H 0 0 N N N 53.768 46.473 1.350  -0.577 -2.149 -1.280 HC43 TIN 65 
TIN HC44 HC44 H 0 0 N N N 54.955 47.569 3.310  -1.098 -1.648 1.066  HC44 TIN 66 
TIN HC47 HC47 H 0 0 N N N 53.070 50.411 -0.449 3.062  0.054  -0.987 HC47 TIN 67 
TIN HC53 HC53 H 0 0 N N N 52.324 54.757 2.015  4.998  0.540  4.165  HC53 TIN 68 
TIN HC54 HC54 H 0 0 N N N 54.470 55.883 1.273  5.269  2.933  3.661  HC54 TIN 69 
TIN HC55 HC55 H 0 0 N N N 56.470 54.470 0.602  3.979  3.969  1.840  HC55 TIN 70 
TIN HC56 HC56 H 0 0 N N N 56.301 51.967 0.697  2.410  2.616  0.514  HC56 TIN 71 
TIN HC66 HC66 H 0 0 N N N 54.962 51.355 6.655  -0.623 0.598  5.022  HC66 TIN 72 
TIN HO69 HO69 H 0 0 N N N 51.183 50.933 6.251  0.015  -3.383 5.742  HO69 TIN 73 
TIN HN1  HN1  H 0 1 N N N 54.316 49.445 5.195  -1.365 -1.201 2.827  HN1  TIN 74 
TIN H741 1H74 H 0 0 N N N 53.905 53.065 4.266  -3.009 -1.273 4.676  H741 TIN 75 
TIN H742 2H74 H 0 0 N N N 55.568 52.740 4.452  -2.802 -0.086 5.986  H742 TIN 76 
TIN H761 1H76 H 0 0 N N N 55.520 53.825 6.821  -2.728 1.744  4.315  H761 TIN 77 
TIN H762 2H76 H 0 0 N N N 53.859 54.136 6.653  -2.934 0.557  3.005  H762 TIN 78 
TIN H821 1H82 H 0 0 N N N 55.734 56.332 7.479  -6.451 2.357  3.137  H821 TIN 79 
TIN H822 2H82 H 0 0 N N N 55.315 57.556 6.079  -4.858 3.096  3.425  H822 TIN 80 
TIN H823 3H82 H 0 0 N N N 54.156 56.580 7.234  -5.064 1.909  2.115  H823 TIN 81 
TIN HC71 1HC7 H 0 0 N N N 52.021 51.656 3.279  2.594  -1.371 3.681  HC71 TIN 82 
TIN HC72 2HC7 H 0 0 N N N 50.879 52.872 2.661  3.118  -1.779 2.029  HC72 TIN 83 
TIN HC73 3HC7 H 0 0 N N N 51.366 51.482 1.663  4.319  -1.637 3.335  HC73 TIN 84 
# 
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 
TIN C1  C2   SING N N 1  
TIN C1  C6   SING N N 2  
TIN C1  HC11 SING N N 3  
TIN C1  HC12 SING N N 4  
TIN C2  C3   SING N N 5  
TIN C2  HC21 SING N N 6  
TIN C2  HC22 SING N N 7  
TIN C3  C4   SING N N 8  
TIN C3  C17  SING N N 9  
TIN C3  HC3  SING N N 10 
TIN C4  C5   SING N N 11 
TIN C4  HC41 SING N N 12 
TIN C4  HC42 SING N N 13 
TIN C5  C6   SING N N 14 
TIN C5  HC51 SING N N 15 
TIN C5  HC52 SING N N 16 
TIN C6  HC61 SING N N 17 
TIN C6  HC62 SING N N 18 
TIN C17 C19  SING N N 19 
TIN C17 H171 SING N N 20 
TIN C17 H172 SING N N 21 
TIN C19 N2   SING N N 22 
TIN C19 H191 SING N N 23 
TIN C19 H192 SING N N 24 
TIN N2  C25  SING N N 25 
TIN N2  C38  SING N N 26 
TIN C25 C26  SING N N 27 
TIN C25 H251 SING N N 28 
TIN C25 H252 SING N N 29 
TIN C26 C29  SING N N 30 
TIN C26 H261 SING N N 31 
TIN C26 H262 SING N N 32 
TIN C29 C32  SING N N 33 
TIN C29 H291 SING N N 34 
TIN C29 H292 SING N N 35 
TIN C32 H321 SING N N 36 
TIN C32 H322 SING N N 37 
TIN C32 H323 SING N N 38 
TIN C38 C40  SING N N 39 
TIN C38 H381 SING N N 40 
TIN C38 H382 SING N N 41 
TIN C40 C43  DOUB Y N 42 
TIN C40 C47  SING Y N 43 
TIN C43 C44  SING Y N 44 
TIN C43 HC43 SING N N 45 
TIN C44 C45  DOUB Y N 46 
TIN C44 HC44 SING N N 47 
TIN C45 C46  SING Y N 48 
TIN C45 C65  SING N N 49 
TIN C46 C47  DOUB Y N 50 
TIN C46 C51  SING N N 51 
TIN C47 HC47 SING N N 52 
TIN C51 C52  DOUB Y N 53 
TIN C51 C56  SING Y N 54 
TIN C52 C53  SING Y N 55 
TIN C52 C7   SING N N 56 
TIN C53 C54  DOUB Y N 57 
TIN C53 HC53 SING N N 58 
TIN C54 C55  SING Y N 59 
TIN C54 HC54 SING N N 60 
TIN C55 C56  DOUB Y N 61 
TIN C55 HC55 SING N N 62 
TIN C56 HC56 SING N N 63 
TIN C65 O67  DOUB N N 64 
TIN C65 N1   SING N N 65 
TIN C66 C68  SING N N 66 
TIN C66 N1   SING N N 67 
TIN C66 C74  SING N N 68 
TIN C66 HC66 SING N N 69 
TIN C68 O69  SING N N 70 
TIN C68 O70  DOUB N N 71 
TIN O69 HO69 SING N N 72 
TIN N1  HN1  SING N N 73 
TIN C74 C76  SING N N 74 
TIN C74 H741 SING N N 75 
TIN C74 H742 SING N N 76 
TIN C76 S1   SING N N 77 
TIN C76 H761 SING N N 78 
TIN C76 H762 SING N N 79 
TIN S1  C82  SING N N 80 
TIN C82 H821 SING N N 81 
TIN C82 H822 SING N N 82 
TIN C82 H823 SING N N 83 
TIN C7  HC71 SING N N 84 
TIN C7  HC72 SING N N 85 
TIN C7  HC73 SING N N 86 
# 
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 
TIN SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)c2ccc(cc2c1ccccc1C)CN(CCC3CCCCC3)CCCC)CCSC 
TIN InChI            InChI                1.02b 
InChI=1/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1/f/h33,36H 
TIN InChIKey         InChI                1.02b GAQHYZNOMLXSEA-HHWMXMNPDA 
TIN SMILES_CANONICAL CACTVS               3.341 CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c2)c3ccccc3C 
TIN SMILES           CACTVS               3.341 CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[CH](CCSC)C(O)=O)c(c2)c3ccccc3C 
TIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[N@@](CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)N[C@@H](CCSC)C(=O)O 
TIN SMILES           "OpenEye OEToolkits" 1.5.0 CCCCN(CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)NC(CCSC)C(=O)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 
TIN "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(5-{[butyl(2-cyclohexylethyl)amino]methyl}-2'-methylbiphenyl-2-yl)carbonyl]-L-methionine"                                
TIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[(butyl-(2-cyclohexylethyl)amino)methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid" 
# 
