data_A1A
# 
_chem_comp.id                                    A1A 
_chem_comp.name                                  "6-AMINO HEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-28 
_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                        588.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A 
_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        2BQV 
_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 
A1A C23  C23  C 0 1 Y N N 11.205 23.568 3.212  2.086  -0.794 -0.804 C23  A1A 1  
A1A C24  C24  C 0 1 Y N N 10.119 22.670 3.528  2.371  -1.205 -2.093 C24  A1A 2  
A1A C25  C25  C 0 1 Y N N 8.815  22.888 2.979  3.685  -1.321 -2.506 C25  A1A 3  
A1A C26  C26  C 0 1 Y N N 8.580  24.005 2.113  4.714  -1.034 -1.628 C26  A1A 4  
A1A C27  C27  C 0 1 Y N N 9.650  24.900 1.791  4.428  -0.629 -0.338 C27  A1A 5  
A1A C28  C28  C 0 1 Y N N 10.958 24.687 2.336  3.114  -0.509 0.073  C28  A1A 6  
A1A C33  C33  C 0 1 Y N N 16.319 22.515 8.132  -3.524 -0.279 1.184  C33  A1A 7  
A1A C34  C34  C 0 1 Y N N 15.168 21.924 8.765  -4.125 0.121  0.005  C34  A1A 8  
A1A C35  C35  C 0 1 Y N N 15.332 20.857 9.708  -4.950 -0.749 -0.681 C35  A1A 9  
A1A C36  C36  C 0 1 Y N N 16.646 20.373 10.025 -5.181 -2.018 -0.185 C36  A1A 10 
A1A C37  C37  C 0 1 Y N N 17.796 20.957 9.399  -4.584 -2.418 0.996  C37  A1A 11 
A1A C38  C38  C 0 1 Y N N 17.631 22.023 8.458  -3.756 -1.548 1.681  C38  A1A 12 
A1A C32  C32  C 0 1 N N N 16.205 23.662 7.115  -2.621 0.668  1.930  C32  A1A 13 
A1A C7   C7   C 0 1 N N N 19.998 18.230 7.333  1.678  -2.764 7.586  C7   A1A 14 
A1A C4   C4   C 0 1 N N N 13.981 23.758 6.123  -1.210 0.946  0.063  C4   A1A 15 
A1A O3   O3   O 0 1 N N N 19.103 20.117 5.444  -0.164 -1.211 6.396  O3   A1A 16 
A1A N1   N1   N 0 1 N N N 17.053 19.178 5.424  1.243  -0.190 5.016  N1   A1A 17 
A1A C22  C22  C 0 1 N N N 12.609 23.350 3.833  0.653  -0.664 -0.355 C22  A1A 18 
A1A O6   O6   O 0 1 N N N 13.414 25.524 4.557  1.099  1.634  0.242  O6   A1A 19 
A1A O8   O8   O 0 1 N N N 18.687 18.293 6.779  1.968  -1.810 6.531  O8   A1A 20 
A1A C10  C10  C 0 1 N N N 11.622 24.508 5.908  0.223  1.190  -1.944 C10  A1A 21 
A1A O11  O11  O 0 1 N N N 11.289 23.692 6.790  0.978  2.059  -2.327 O11  A1A 22 
A1A N12  N12  N 0 1 N N N 10.869 25.599 5.688  -0.599 0.580  -2.819 N12  A1A 23 
A1A C51  C51  C 0 1 N N S 9.649  25.906 6.457  -0.656 1.033  -4.211 C51  A1A 24 
A1A C52  C52  C 0 1 Y N N 9.875  26.703 7.713  0.416  0.348  -5.030 C52  A1A 25 
A1A C57  C57  C 0 1 Y N N 8.764  27.547 7.931  -0.113 -0.065 -6.240 C57  A1A 26 
A1A C53  C53  C 0 1 Y N N 10.993 26.690 8.610  1.747  0.102  -4.742 C53  A1A 27 
A1A C54  C54  C 0 1 Y N N 10.955 27.567 9.744  2.548  -0.552 -5.658 C54  A1A 28 
A1A C55  C55  C 0 1 Y N N 9.820  28.430 9.966  2.019  -0.963 -6.867 C55  A1A 29 
A1A C59  C59  C 0 1 N N R 8.561  26.734 5.685  -1.992 0.611  -4.858 C59  A1A 30 
A1A O60  O60  O 0 1 N N N 9.114  27.849 4.975  -2.514 -0.559 -4.228 O60  A1A 31 
A1A C30  C30  C 0 1 N N N 18.321 19.234 5.869  0.974  -1.076 5.996  C30  A1A 32 
A1A C56  C56  C 0 1 Y N N 8.708  28.426 9.055  0.691  -0.720 -7.157 C56  A1A 33 
A1A C58  C58  C 0 1 N N N 7.727  27.359 6.832  -1.576 0.316  -6.315 C58  A1A 34 
A1A C41  C41  C 0 1 N N S 16.446 20.070 4.442  0.162  0.608  4.434  C41  A1A 35 
A1A C42  C42  C 0 1 N N N 15.886 19.168 3.298  0.012  1.912  5.220  C42  A1A 36 
A1A C43  C43  C 0 1 N N N 15.233 19.966 2.159  -1.194 2.690  4.692  C43  A1A 37 
A1A C1   C1   C 0 1 N N S 12.934 24.283 5.058  0.207  0.793  -0.491 C1   A1A 38 
A1A C44  C44  C 0 1 N N N 16.970 18.264 2.647  1.276  2.758  5.053  C44  A1A 39 
A1A C45  C45  C 0 1 N N N 15.444 21.034 5.159  0.488  0.924  2.997  C45  A1A 40 
A1A N24  N24  N 0 1 N N N 15.402 23.471 5.862  -1.239 0.499  1.462  N24  A1A 41 
A1A O46  O46  O 0 1 N N N 14.447 20.598 5.749  1.617  0.766  2.582  O46  A1A 42 
A1A N47  N47  N 0 1 N N N 15.744 22.361 5.062  -0.474 1.380  2.172  N47  A1A 43 
A1A H24  H24  H 0 1 N N N 10.295 21.811 4.197  1.568  -1.429 -2.779 H24  A1A 44 
A1A H25  H25  H 0 1 N N N 7.991  22.196 3.223  3.908  -1.637 -3.514 H25  A1A 45 
A1A H26  H26  H 0 1 N N N 7.574  24.176 1.694  5.740  -1.127 -1.950 H26  A1A 46 
A1A H27  H27  H 0 1 N N N 9.467  25.757 1.121  5.232  -0.405 0.347  H27  A1A 47 
A1A H28  H28  H 0 1 N N N 11.778 25.381 2.085  2.891  -0.192 1.081  H28  A1A 48 
A1A H34  H34  H 0 1 N N N 14.157 22.294 8.523  -3.944 1.113  -0.382 H34  A1A 49 
A1A H35  H35  H 0 1 N N N 14.448 20.407 10.191 -5.415 -0.437 -1.604 H35  A1A 50 
A1A H36  H36  H 0 1 N N N 16.771 19.552 10.750 -5.827 -2.698 -0.720 H36  A1A 51 
A1A H37  H37  H 0 1 N N N 18.806 20.586 9.642  -4.765 -3.409 1.384  H37  A1A 52 
A1A H38  H38  H 0 1 N N N 18.518 22.471 7.979  -3.290 -1.860 2.603  H38  A1A 53 
A1A H321 1H32 H 0 0 N N N 17.233 23.986 6.830  -2.672 0.453  2.998  H321 A1A 54 
A1A H322 2H32 H 0 0 N N N 15.825 24.567 7.644  -2.943 1.694  1.750  H322 A1A 55 
A1A H7C1 1H7C H 0 0 N N N 20.298 17.458 8.080  2.599  -3.260 7.890  H7C1 A1A 56 
A1A H7C2 2H7C H 0 0 N N N 20.225 19.229 7.773  1.248  -2.241 8.440  H7C2 A1A 57 
A1A H7C3 3H7C H 0 0 N N N 20.719 18.175 6.484  0.969  -3.507 7.220  H7C3 A1A 58 
A1A H4C1 1H4C H 0 0 N N N 13.955 24.478 6.974  -1.898 0.340  -0.526 H4C1 A1A 59 
A1A H4C2 2H4C H 0 0 N N N 13.546 22.830 6.564  -1.510 1.992  0.009  H4C2 A1A 60 
A1A H1   H1   H 0 1 N N N 16.460 18.443 5.809  2.153  -0.082 4.696  H1   A1A 61 
A1A H221 1H22 H 0 0 N N N 13.398 23.447 3.051  0.569  -0.974 0.685  H221 A1A 62 
A1A H222 2H22 H 0 0 N N N 12.747 22.280 4.113  0.019  -1.297 -0.976 H222 A1A 63 
A1A H6   H6   H 0 1 N N N 13.610 26.087 5.297  0.741  2.531  0.193  H6   A1A 64 
A1A H12  H12  H 0 1 N N N 11.155 26.246 4.953  -1.155 -0.159 -2.527 H12  A1A 65 
A1A H51  H51  H 0 1 N N N 9.186  24.936 6.753  -0.536 2.115  -4.261 H51  A1A 66 
A1A H53  H53  H 0 1 N N N 11.856 26.026 8.434  2.161  0.423  -3.798 H53  A1A 67 
A1A H54  H54  H 0 1 N N N 11.800 27.582 10.452 3.586  -0.741 -5.429 H54  A1A 68 
A1A H55  H55  H 0 1 N N N 9.806  29.099 10.843 2.644  -1.475 -7.584 H55  A1A 69 
A1A H59  H59  H 0 1 N N N 7.939  26.087 5.023  -2.715 1.426  -4.819 H59  A1A 70 
A1A H60  H60  H 0 1 N N N 8.456  28.350 4.508  -3.345 -0.770 -4.675 H60  A1A 71 
A1A H56  H56  H 0 1 N N N 7.837  29.083 9.219  0.278  -1.042 -8.102 H56  A1A 72 
A1A H581 1H58 H 0 0 N N N 6.828  26.771 7.132  -2.163 -0.509 -6.716 H581 A1A 73 
A1A H582 2H58 H 0 0 N N N 7.166  28.282 6.554  -1.703 1.206  -6.932 H582 A1A 74 
A1A H41  H41  H 0 1 N N N 17.261 20.695 4.008  -0.770 0.046  4.480  H41  A1A 75 
A1A H42  H42  H 0 1 N N N 15.107 18.503 3.739  -0.136 1.685  6.276  H42  A1A 76 
A1A H431 1H43 H 0 0 N N N 14.833 19.322 1.342  -0.990 3.032  3.677  H431 A1A 77 
A1A H432 2H43 H 0 0 N N N 15.939 20.727 1.753  -2.071 2.042  4.687  H432 A1A 78 
A1A H433 3H43 H 0 0 N N N 14.440 20.643 2.554  -1.382 3.550  5.335  H433 A1A 79 
A1A H441 1H44 H 0 0 N N N 16.570 17.620 1.830  1.208  3.642  5.686  H441 A1A 80 
A1A H442 2H44 H 0 0 N N N 17.490 17.650 3.418  2.147  2.170  5.343  H442 A1A 81 
A1A H443 3H44 H 0 0 N N N 17.831 18.874 2.287  1.374  3.063  4.012  H443 A1A 82 
A1A H47  H47  H 0 1 N N N 16.326 22.595 4.258  -0.623 2.334  2.082  H47  A1A 83 
# 
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 
A1A C23 C24  DOUB Y N 1  
A1A C23 C28  SING Y N 2  
A1A C23 C22  SING N N 3  
A1A C24 C25  SING Y N 4  
A1A C24 H24  SING N N 5  
A1A C25 C26  DOUB Y N 6  
A1A C25 H25  SING N N 7  
A1A C26 C27  SING Y N 8  
A1A C26 H26  SING N N 9  
A1A C27 C28  DOUB Y N 10 
A1A C27 H27  SING N N 11 
A1A C28 H28  SING N N 12 
A1A C33 C34  DOUB Y N 13 
A1A C33 C38  SING Y N 14 
A1A C33 C32  SING N N 15 
A1A C34 C35  SING Y N 16 
A1A C34 H34  SING N N 17 
A1A C35 C36  DOUB Y N 18 
A1A C35 H35  SING N N 19 
A1A C36 C37  SING Y N 20 
A1A C36 H36  SING N N 21 
A1A C37 C38  DOUB Y N 22 
A1A C37 H37  SING N N 23 
A1A C38 H38  SING N N 24 
A1A C32 N24  SING N N 25 
A1A C32 H321 SING N N 26 
A1A C32 H322 SING N N 27 
A1A C7  O8   SING N N 28 
A1A C7  H7C1 SING N N 29 
A1A C7  H7C2 SING N N 30 
A1A C7  H7C3 SING N N 31 
A1A C4  C1   SING N N 32 
A1A C4  N24  SING N N 33 
A1A C4  H4C1 SING N N 34 
A1A C4  H4C2 SING N N 35 
A1A O3  C30  DOUB N N 36 
A1A N1  C30  SING N N 37 
A1A N1  C41  SING N N 38 
A1A N1  H1   SING N N 39 
A1A C22 C1   SING N N 40 
A1A C22 H221 SING N N 41 
A1A C22 H222 SING N N 42 
A1A O6  C1   SING N N 43 
A1A O6  H6   SING N N 44 
A1A O8  C30  SING N N 45 
A1A C10 O11  DOUB N N 46 
A1A C10 N12  SING N N 47 
A1A C10 C1   SING N N 48 
A1A N12 C51  SING N N 49 
A1A N12 H12  SING N N 50 
A1A C51 C52  SING N N 51 
A1A C51 C59  SING N N 52 
A1A C51 H51  SING N N 53 
A1A C52 C57  DOUB Y N 54 
A1A C52 C53  SING Y N 55 
A1A C57 C56  SING Y N 56 
A1A C57 C58  SING N N 57 
A1A C53 C54  DOUB Y N 58 
A1A C53 H53  SING N N 59 
A1A C54 C55  SING Y N 60 
A1A C54 H54  SING N N 61 
A1A C55 C56  DOUB Y N 62 
A1A C55 H55  SING N N 63 
A1A C59 O60  SING N N 64 
A1A C59 C58  SING N N 65 
A1A C59 H59  SING N N 66 
A1A O60 H60  SING N N 67 
A1A C56 H56  SING N N 68 
A1A C58 H581 SING N N 69 
A1A C58 H582 SING N N 70 
A1A C41 C42  SING N N 71 
A1A C41 C45  SING N N 72 
A1A C41 H41  SING N N 73 
A1A C42 C43  SING N N 74 
A1A C42 C44  SING N N 75 
A1A C42 H42  SING N N 76 
A1A C43 H431 SING N N 77 
A1A C43 H432 SING N N 78 
A1A C43 H433 SING N N 79 
A1A C44 H441 SING N N 80 
A1A C44 H442 SING N N 81 
A1A C44 H443 SING N N 82 
A1A C45 O46  DOUB N N 83 
A1A C45 N47  SING N N 84 
A1A N24 N47  SING N N 85 
A1A N47 H47  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 
A1A SMILES           ACDLabs              10.04 O=C(OC)NC(C(=O)NN(Cc1ccccc1)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4)C(C)C 
A1A InChI            InChI                1.02b 
InChI=1/C33H40N4O6/c1-22(2)28(35-32(41)43-3)30(39)36-37(20-24-14-8-5-9-15-24)21-33(42,19-23-12-6-4-7-13-23)31(40)34-29-26-17-11-10-16-25(26)18-27(29)38/h4-17,22,27-29,38,42H,18-21H2,1-3H3,(H,34,40)(H,35,41)(H,36,39)/t27-,28+,29+,33+/m1/s1/f/h34-36H 
A1A InChIKey         InChI                1.02b KEFISYJDRSSULW-UBILMVRZDO 
A1A SMILES_CANONICAL CACTVS               3.341 COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34 
A1A SMILES           CACTVS               3.341 COC(=O)N[CH](C(C)C)C(=O)NN(Cc1ccccc1)C[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34 
A1A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[N@](Cc1ccccc1)C[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC 
A1A SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NN(Cc1ccccc1)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC 
# 
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 
A1A "SYSTEMATIC NAME" ACDLabs              10.04 "methyl [(1S)-1-({2-benzyl-2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]hydrazino}carbonyl)-2-methylpropyl]carbamate (non-preferred name)" 
A1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-(phenylmethyl)propyl]-2-(phenylmethyl)hydrazinyl]-3-methyl-1-oxo-butan-2-yl]carbamate"  
# 
