data_ABY
# 
_chem_comp.id                                    ABY 
_chem_comp.name                                  N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-09 
_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                        383.463 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABY 
_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        1PL2 
_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 
ABY "C7'"  "C7'"  C 0 1 N N N 88.129 25.741 16.716 0.556  -0.480 8.280  "C7'"  ABY 1  
ABY "O4'"  "O4'"  O 0 1 N N N 88.114 26.905 15.886 0.660  0.772  7.601  "O4'"  ABY 2  
ABY "C4'"  "C4'"  C 0 1 Y N N 86.976 27.678 15.745 0.079  0.608  6.383  "C4'"  ABY 3  
ABY "C5'"  "C5'"  C 0 1 Y N N 85.702 27.159 16.023 0.028  1.667  5.489  "C5'"  ABY 4  
ABY "C6'"  "C6'"  C 0 1 Y N N 84.580 27.967 15.893 -0.561 1.497  4.252  "C6'"  ABY 5  
ABY "C1'"  "C1'"  C 0 1 Y N N 84.717 29.282 15.475 -1.102 0.273  3.904  "C1'"  ABY 6  
ABY "C2'"  "C2'"  C 0 1 Y N N 85.977 29.821 15.200 -1.051 -0.784 4.794  "C2'"  ABY 7  
ABY "C3'"  "C3'"  C 0 1 Y N N 87.107 29.009 15.333 -0.457 -0.621 6.030  "C3'"  ABY 8  
ABY "C'"   "C'"   C 0 1 N N N 83.481 30.128 15.377 -1.745 0.090  2.554  "C'"   ABY 9  
ABY SG2    SG2    S 0 1 N N N 82.812 30.207 13.769 -0.498 -0.461 1.359  SG2    ABY 10 
ABY CB2    CB2    C 0 1 N N N 82.004 31.812 13.828 -1.525 -0.594 -0.129 CB2    ABY 11 
ABY CA2    CA2    C 0 1 N N R 80.752 31.796 14.696 -0.662 -1.058 -1.304 CA2    ABY 12 
ABY N2     N2     N 0 1 N N N 79.744 31.031 13.993 0.410  -0.088 -1.536 N2     ABY 13 
ABY CD1    CD1    C 0 1 N N N 79.010 30.076 14.503 1.591  -0.497 -2.041 CD1    ABY 14 
ABY OE1    OE1    O 0 1 N N N 79.087 29.688 15.664 1.765  -1.668 -2.303 OE1    ABY 15 
ABY CG1    CG1    C 0 1 N N N 78.024 29.500 13.500 2.694  0.501  -2.279 CG1    ABY 16 
ABY CB1    CB1    C 0 1 N N N 77.235 28.326 14.027 3.917  -0.218 -2.852 CB1    ABY 17 
ABY CA1    CA1    C 0 1 N N N 75.907 28.166 13.274 5.038  0.795  -3.094 CA1    ABY 18 
ABY N1     N1     N 0 1 N N N 75.337 26.774 13.350 6.212  0.105  -3.644 N1     ABY 19 
ABY C2     C2     C 0 1 N N N 80.255 33.211 14.960 -1.515 -1.169 -2.542 C2     ABY 20 
ABY O2     O2     O 0 1 N N N 79.984 33.976 14.016 -2.074 -2.214 -2.802 O2     ABY 21 
ABY N3     N3     N 0 1 N N N 80.218 33.546 16.252 -1.658 -0.107 -3.359 N3     ABY 22 
ABY CA3    CA3    C 0 1 N N N 79.871 34.871 16.764 -2.488 -0.214 -4.562 CA3    ABY 23 
ABY C3     C3     C 0 1 N N N 78.576 34.840 17.538 -2.482 1.101  -5.295 C3     ABY 24 
ABY O31    O31    O 0 1 N N N 77.992 33.737 17.698 -1.849 2.033  -4.859 O31    ABY 25 
ABY O32    O32    O 0 1 N N N 78.156 35.929 17.997 -3.179 1.238  -6.434 O32    ABY 26 
ABY "H7'1" "1H7'" H 0 0 N N N 89.046 25.117 16.829 1.011  -0.396 9.267  "H7'1" ABY 27 
ABY "H7'2" "2H7'" H 0 0 N N N 87.790 26.042 17.734 -0.493 -0.750 8.386  "H7'2" ABY 28 
ABY "H7'3" "3H7'" H 0 0 N N N 87.299 25.073 16.385 1.073  -1.248 7.706  "H7'3" ABY 29 
ABY "H5'"  "H5'"  H 0 1 N N N 85.582 26.111 16.345 0.450  2.624  5.760  "H5'"  ABY 30 
ABY "H6'"  "H6'"  H 0 1 N N N 83.579 27.563 16.122 -0.602 2.322  3.555  "H6'"  ABY 31 
ABY "H2'"  "H2'"  H 0 1 N N N 86.078 30.872 14.882 -1.474 -1.739 4.520  "H2'"  ABY 32 
ABY "H3'"  "H3'"  H 0 1 N N N 88.106 29.420 15.111 -0.418 -1.447 6.724  "H3'"  ABY 33 
ABY "H'1"  "1H'"  H 0 1 N N N 82.711 29.785 16.107 -2.535 -0.656 2.626  "H'1"  ABY 34 
ABY "H'2"  "2H'"  H 0 1 N N N 83.672 31.152 15.774 -2.171 1.038  2.223  "H'2"  ABY 35 
ABY HB21   1HB2   H 0 0 N N N 82.712 32.607 14.157 -2.323 -1.316 0.042  HB21   ABY 36 
ABY HB22   2HB2   H 0 0 N N N 81.778 32.187 12.802 -1.959 0.378  -0.360 HB22   ABY 37 
ABY HA2    HA2    H 0 1 N N N 80.977 31.334 15.685 -0.228 -2.032 -1.074 HA2    ABY 38 
ABY HN2    HN2    H 0 1 N N N 79.521 31.185 13.009 0.270  0.848  -1.327 HN2    ABY 39 
ABY HG11   1HG1   H 0 0 N N N 77.339 30.294 13.121 2.354  1.257  -2.986 HG11   ABY 40 
ABY HG12   2HG1   H 0 0 N N N 78.542 29.230 12.550 2.962  0.978  -1.337 HG12   ABY 41 
ABY HB11   1HB1   H 0 0 N N N 77.834 27.386 14.004 4.258  -0.974 -2.145 HB11   ABY 42 
ABY HB12   2HB1   H 0 0 N N N 77.075 28.400 15.128 3.650  -0.695 -3.794 HB12   ABY 43 
ABY HA11   1HA1   H 0 0 N N N 75.161 28.917 13.624 4.697  1.551  -3.801 HA11   ABY 44 
ABY HA12   2HA1   H 0 0 N N N 76.013 28.491 12.212 5.305  1.273  -2.152 HA12   ABY 45 
ABY HN11   1HN1   H 0 0 N N N 74.454 26.667 12.849 6.921  0.808  -3.787 HN11   ABY 46 
ABY HN12   2HN1   H 0 0 N N N 75.239 26.476 14.320 6.554  -0.508 -2.919 HN12   ABY 47 
ABY HN3    HN3    H 0 1 N N N 80.461 32.768 16.865 -1.212 0.728  -3.151 HN3    ABY 48 
ABY HA31   1HA3   H 0 0 N N N 80.699 35.304 17.371 -2.088 -0.994 -5.210 HA31   ABY 49 
ABY HA32   2HA3   H 0 0 N N N 79.841 35.629 15.947 -3.509 -0.467 -4.277 HA32   ABY 50 
ABY H32    H32    H 0 1 N N N 77.340 35.909 18.484 -3.175 2.083  -6.905 H32    ABY 51 
# 
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 
ABY "C7'" "O4'"  SING N N 1  
ABY "C7'" "H7'1" SING N N 2  
ABY "C7'" "H7'2" SING N N 3  
ABY "C7'" "H7'3" SING N N 4  
ABY "O4'" "C4'"  SING N N 5  
ABY "C4'" "C5'"  SING Y N 6  
ABY "C4'" "C3'"  DOUB Y N 7  
ABY "C5'" "C6'"  DOUB Y N 8  
ABY "C5'" "H5'"  SING N N 9  
ABY "C6'" "C1'"  SING Y N 10 
ABY "C6'" "H6'"  SING N N 11 
ABY "C1'" "C2'"  DOUB Y N 12 
ABY "C1'" "C'"   SING N N 13 
ABY "C2'" "C3'"  SING Y N 14 
ABY "C2'" "H2'"  SING N N 15 
ABY "C3'" "H3'"  SING N N 16 
ABY "C'"  SG2    SING N N 17 
ABY "C'"  "H'1"  SING N N 18 
ABY "C'"  "H'2"  SING N N 19 
ABY SG2   CB2    SING N N 20 
ABY CB2   CA2    SING N N 21 
ABY CB2   HB21   SING N N 22 
ABY CB2   HB22   SING N N 23 
ABY CA2   N2     SING N N 24 
ABY CA2   C2     SING N N 25 
ABY CA2   HA2    SING N N 26 
ABY N2    CD1    SING N N 27 
ABY N2    HN2    SING N N 28 
ABY CD1   OE1    DOUB N N 29 
ABY CD1   CG1    SING N N 30 
ABY CG1   CB1    SING N N 31 
ABY CG1   HG11   SING N N 32 
ABY CG1   HG12   SING N N 33 
ABY CB1   CA1    SING N N 34 
ABY CB1   HB11   SING N N 35 
ABY CB1   HB12   SING N N 36 
ABY CA1   N1     SING N N 37 
ABY CA1   HA11   SING N N 38 
ABY CA1   HA12   SING N N 39 
ABY N1    HN11   SING N N 40 
ABY N1    HN12   SING N N 41 
ABY C2    O2     DOUB N N 42 
ABY C2    N3     SING N N 43 
ABY N3    CA3    SING N N 44 
ABY N3    HN3    SING N N 45 
ABY CA3   C3     SING N N 46 
ABY CA3   HA31   SING N N 47 
ABY CA3   HA32   SING N N 48 
ABY C3    O31    DOUB N N 49 
ABY C3    O32    SING N N 50 
ABY O32   H32    SING N N 51 
# 
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 
ABY SMILES           ACDLabs              10.04 O=C(O)CNC(=O)C(NC(=O)CCCN)CSCc1ccc(OC)cc1                                                                                                                                   
ABY InChI            InChI                1.02b InChI=1/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1/f/h19-20,22H 
ABY InChIKey         InChI                1.02b OMOPDEZZBQHMGS-LGAKWKORDE                                                                                                                                                   
ABY SMILES_CANONICAL CACTVS               3.341 COc1ccc(CSC[C@H](NC(=O)CCCN)C(=O)NCC(O)=O)cc1                                                                                                                               
ABY SMILES           CACTVS               3.341 COc1ccc(CSC[CH](NC(=O)CCCN)C(=O)NCC(O)=O)cc1                                                                                                                                
ABY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCCN                                                                                                                              
ABY SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCCN                                                                                                                                   
# 
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 
ABY "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine                                           
ABY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-2-(4-aminobutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]ethanoic acid" 
# 
