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 2011-06-04 _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 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" A1A InChI InChI 1.03 "InChI=1S/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" A1A InChIKey InChI 1.03 KEFISYJDRSSULW-GQPDOWDHSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1A "Create component" 2005-04-28 EBI A1A "Modify descriptor" 2011-06-04 RCSB #