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 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 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 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" ABY InChI InChI 1.03 "InChI=1S/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" ABY InChIKey InChI 1.03 OMOPDEZZBQHMGS-AWEZNQCLSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ABY "Create component" 2003-06-09 RCSB ABY "Modify descriptor" 2011-06-04 RCSB #