data_ATI
# 
_chem_comp.id                                    ATI 
_chem_comp.name                                  "N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H38 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AMASTATIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-24 
_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                        474.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ATI 
_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        1Y0Y 
_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 
ATI N1   N1   N 0 1 N N N -8.024  19.462 32.753 4.406  1.815  -1.004 N1   ATI 1  
ATI C2   C2   C 0 1 N N R -8.259  18.695 31.531 4.953  1.029  0.110  C2   ATI 2  
ATI C3   C3   C 0 1 N N S -9.799  18.371 31.484 5.160  -0.419 -0.341 C3   ATI 3  
ATI O4   O4   O 0 1 N N N -10.119 17.616 32.659 6.159  -0.461 -1.362 O4   ATI 4  
ATI C5   C5   C 0 1 N N N -7.796  19.531 30.294 6.294  1.624  0.544  C5   ATI 5  
ATI C6   C6   C 0 1 N N N -6.279  19.892 30.268 6.064  3.011  1.149  C6   ATI 6  
ATI C7   C7   C 0 1 N N N -5.472  18.965 29.326 5.283  2.872  2.457  C7   ATI 7  
ATI C8   C8   C 0 1 N N N -6.056  21.372 29.843 7.414  3.675  1.429  C8   ATI 8  
ATI C9   C9   C 0 1 N N N -10.218 17.535 30.266 3.865  -0.966 -0.883 C9   ATI 9  
ATI O10  O10  O 0 1 N N N -9.665  16.454 30.091 3.778  -1.270 -2.054 O10  ATI 10 
ATI N11  N11  N 0 1 N N N -11.207 18.020 29.430 2.803  -1.118 -0.067 N11  ATI 11 
ATI C12  C12  C 0 1 N N S -11.705 17.290 28.218 1.544  -1.650 -0.594 C12  ATI 12 
ATI C13  C13  C 0 1 N N N -10.530 17.066 27.241 0.400  -1.172 0.262  C13  ATI 13 
ATI O14  O14  O 0 1 N N N -9.865  18.059 26.947 0.620  -0.658 1.338  O14  ATI 14 
ATI C15  C15  C 0 1 N N N -12.862 18.109 27.510 1.590  -3.179 -0.577 C15  ATI 15 
ATI C16  C16  C 0 1 N N N -13.289 17.565 26.109 2.667  -3.667 -1.548 C16  ATI 16 
ATI C17  C17  C 0 1 N N N -14.136 18.160 28.415 1.919  -3.664 0.836  C17  ATI 17 
ATI N18  N18  N 0 1 N N N -10.491 15.918 26.492 -0.870 -1.317 -0.168 N18  ATI 18 
ATI C19  C19  C 0 1 N N R -9.477  15.732 25.430 -1.977 -0.772 0.622  C19  ATI 19 
ATI C20  C20  C 0 1 N N N -8.312  14.941 25.995 -2.941 -0.058 -0.290 C20  ATI 20 
ATI O21  O21  O 0 1 N N N -8.314  13.720 25.851 -2.895 -0.246 -1.488 O21  ATI 21 
ATI C22  C22  C 0 1 N N N -10.015 15.143 24.060 -2.703 -1.913 1.338  C22  ATI 22 
ATI C23  C23  C 0 1 N N N -11.207 15.985 23.541 -3.129 -2.967 0.315  C23  ATI 23 
ATI C24  C24  C 0 1 N N N -8.899  15.087 22.958 -1.764 -2.549 2.365  C24  ATI 24 
ATI N25  N25  N 0 1 N N N -7.312  15.623 26.619 -3.854 0.790  0.224  N25  ATI 25 
ATI C26  C26  C 0 1 N N S -6.118  14.949 27.174 -4.859 1.401  -0.648 C26  ATI 26 
ATI C27  C27  C 0 1 N N N -6.242  14.725 28.681 -4.284 2.638  -1.288 C27  ATI 27 
ATI O28  O28  O 0 1 N N N -6.922  15.461 29.384 -3.150 2.975  -1.040 O28  ATI 28 
ATI C29  C29  C 0 1 N N N -4.900  15.851 26.790 -6.090 1.780  0.179  C29  ATI 29 
ATI C30  C30  C 0 1 N N N -3.560  15.323 27.253 -6.736 0.530  0.718  C30  ATI 30 
ATI O31  O31  O 0 1 N N N -2.724  14.969 26.372 -7.840 0.619  1.477  O31  ATI 31 
ATI O32  O32  O 0 1 N N N -3.313  15.297 28.484 -6.262 -0.553 0.466  O32  ATI 32 
ATI O33  O33  O 0 1 N N N -5.550  13.683 29.178 -5.031 3.367  -2.132 O33  ATI 33 
ATI HN11 1HN1 H 0 0 N N N -8.361  18.992 33.593 5.080  1.765  -1.753 HN11 ATI 34 
ATI HN12 2HN1 H 0 0 N N N -7.026  19.672 32.783 3.581  1.330  -1.323 HN12 ATI 35 
ATI H2   H2   H 0 1 N N N -7.678  17.743 31.515 4.257  1.052  0.948  H2   ATI 36 
ATI H3   H3   H 0 1 N N N -10.340 19.344 31.420 5.482  -1.021 0.508  H3   ATI 37 
ATI HO4  HO4  H 0 1 N N N -11.048 17.421 32.631 5.836  0.083  -2.093 HO4  ATI 38 
ATI H51  1H5  H 0 1 N N N -8.412  20.456 30.203 6.951  1.710  -0.322 H51  ATI 39 
ATI H52  2H5  H 0 1 N N N -8.083  19.011 29.350 6.756  0.975  1.287  H52  ATI 40 
ATI H6   H6   H 0 1 N N N -5.908  19.746 31.309 5.496  3.623  0.449  H6   ATI 41 
ATI H71  1H7  H 0 1 N N N -5.903  18.961 28.298 5.119  3.860  2.889  H71  ATI 42 
ATI H72  2H7  H 0 1 N N N -4.387  19.223 29.307 4.322  2.399  2.258  H72  ATI 43 
ATI H73  3H7  H 0 1 N N N -5.626  17.892 29.587 5.851  2.260  3.157  H73  ATI 44 
ATI H81  1H8  H 0 1 N N N -6.632  22.074 30.489 8.005  3.697  0.513  H81  ATI 45 
ATI H82  2H8  H 0 1 N N N -4.971  21.630 29.824 7.251  4.694  1.781  H82  ATI 46 
ATI H83  3H8  H 0 1 N N N -6.546  21.595 28.867 7.947  3.108  2.192  H83  ATI 47 
ATI H11  H11  H 0 1 N N N -11.574 18.929 29.711 2.873  -0.875 0.870  H11  ATI 48 
ATI H12  H12  H 0 1 N N N -12.121 16.304 28.530 1.402  -1.301 -1.617 H12  ATI 49 
ATI H15  H15  H 0 1 N N N -12.426 19.123 27.353 0.621  -3.575 -0.881 H15  ATI 50 
ATI H161 1H16 H 0 0 N N N -13.568 16.488 26.182 3.636  -3.271 -1.244 H161 ATI 51 
ATI H162 2H16 H 0 0 N N N -14.103 18.141 25.611 2.700  -4.757 -1.536 H162 ATI 52 
ATI H163 3H16 H 0 0 N N N -12.402 17.491 25.437 2.433  -3.322 -2.555 H163 ATI 53 
ATI H171 1H17 H 0 0 N N N -13.906 18.562 29.430 1.103  -3.400 1.509  H171 ATI 54 
ATI H172 2H17 H 0 0 N N N -14.950 18.736 27.917 2.047  -4.746 0.828  H172 ATI 55 
ATI H173 3H17 H 0 0 N N N -14.474 17.140 28.711 2.839  -3.191 1.178  H173 ATI 56 
ATI H18  H18  H 0 1 N N N -11.199 15.220 26.719 -1.050 -1.781 -1.000 H18  ATI 57 
ATI H19  H19  H 0 1 N N N -9.136  16.751 25.130 -1.587 -0.070 1.359  H19  ATI 58 
ATI H22  H22  H 0 1 N N N -10.348 14.099 24.265 -3.584 -1.521 1.845  H22  ATI 59 
ATI H231 1H23 H 0 0 N N N -10.945 17.065 23.454 -2.244 -3.416 -0.136 H231 ATI 60 
ATI H232 2H23 H 0 0 N N N -11.585 15.571 22.577 -3.715 -3.741 0.812  H232 ATI 61 
ATI H233 3H23 H 0 0 N N N -12.017 16.071 24.302 -3.733 -2.497 -0.461 H233 ATI 62 
ATI H241 1H24 H 0 0 N N N -8.007  14.523 23.317 -1.393 -1.781 3.044  H241 ATI 63 
ATI H242 2H24 H 0 0 N N N -9.277  14.673 21.994 -2.306 -3.306 2.933  H242 ATI 64 
ATI H243 3H24 H 0 0 N N N -8.429  16.087 22.810 -0.924 -3.015 1.850  H243 ATI 65 
ATI H25  H25  H 0 1 N N N -7.456  16.631 26.670 -3.845 0.995  1.172  H25  ATI 66 
ATI H26  H26  H 0 1 N N N -5.992  13.925 26.752 -5.147 0.691  -1.424 H26  ATI 67 
ATI H291 1H29 H 0 0 N N N -5.056  16.892 27.158 -5.787 2.419  1.008  H291 ATI 68 
ATI H292 2H29 H 0 0 N N N -4.886  16.037 25.691 -6.801 2.314  -0.451 H292 ATI 69 
ATI H31  H31  H 0 1 N N N -1.882  14.637 26.663 -8.255 -0.183 1.823  H31  ATI 70 
ATI H33  H33  H 0 1 N N N -5.627  13.544 30.115 -4.661 4.160  -2.543 H33  ATI 71 
# 
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 
ATI N1  C2   SING N N 1  
ATI N1  HN11 SING N N 2  
ATI N1  HN12 SING N N 3  
ATI C2  C3   SING N N 4  
ATI C2  C5   SING N N 5  
ATI C2  H2   SING N N 6  
ATI C3  O4   SING N N 7  
ATI C3  C9   SING N N 8  
ATI C3  H3   SING N N 9  
ATI O4  HO4  SING N N 10 
ATI C5  C6   SING N N 11 
ATI C5  H51  SING N N 12 
ATI C5  H52  SING N N 13 
ATI C6  C7   SING N N 14 
ATI C6  C8   SING N N 15 
ATI C6  H6   SING N N 16 
ATI C7  H71  SING N N 17 
ATI C7  H72  SING N N 18 
ATI C7  H73  SING N N 19 
ATI C8  H81  SING N N 20 
ATI C8  H82  SING N N 21 
ATI C8  H83  SING N N 22 
ATI C9  O10  DOUB N N 23 
ATI C9  N11  SING N N 24 
ATI N11 C12  SING N N 25 
ATI N11 H11  SING N N 26 
ATI C12 C13  SING N N 27 
ATI C12 C15  SING N N 28 
ATI C12 H12  SING N N 29 
ATI C13 O14  DOUB N N 30 
ATI C13 N18  SING N N 31 
ATI C15 C16  SING N N 32 
ATI C15 C17  SING N N 33 
ATI C15 H15  SING N N 34 
ATI C16 H161 SING N N 35 
ATI C16 H162 SING N N 36 
ATI C16 H163 SING N N 37 
ATI C17 H171 SING N N 38 
ATI C17 H172 SING N N 39 
ATI C17 H173 SING N N 40 
ATI N18 C19  SING N N 41 
ATI N18 H18  SING N N 42 
ATI C19 C20  SING N N 43 
ATI C19 C22  SING N N 44 
ATI C19 H19  SING N N 45 
ATI C20 O21  DOUB N N 46 
ATI C20 N25  SING N N 47 
ATI C22 C23  SING N N 48 
ATI C22 C24  SING N N 49 
ATI C22 H22  SING N N 50 
ATI C23 H231 SING N N 51 
ATI C23 H232 SING N N 52 
ATI C23 H233 SING N N 53 
ATI C24 H241 SING N N 54 
ATI C24 H242 SING N N 55 
ATI C24 H243 SING N N 56 
ATI N25 C26  SING N N 57 
ATI N25 H25  SING N N 58 
ATI C26 C27  SING N N 59 
ATI C26 C29  SING N N 60 
ATI C26 H26  SING N N 61 
ATI C27 O28  DOUB N N 62 
ATI C27 O33  SING N N 63 
ATI C29 C30  SING N N 64 
ATI C29 H291 SING N N 65 
ATI C29 H292 SING N N 66 
ATI C30 O31  SING N N 67 
ATI C30 O32  DOUB N N 68 
ATI O31 H31  SING N N 69 
ATI O33 H33  SING N N 70 
# 
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 
ATI SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C)C(C)C)C(O)C(N)CC(C)C 
ATI InChI            InChI                1.02b 
InChI=1/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15-,16+,17+/m1/s1/f/h23-26,32H 
ATI InChIKey         InChI                1.02b QFAADIRHLBXJJS-IIICFYFHDQ 
ATI SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O 
ATI SMILES           CACTVS               3.341 CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O)=O 
ATI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N 
ATI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)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 
ATI "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-D-valyl-L-aspartic acid"                                                                  
ATI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioic acid" 
# 
