data_ASV # _chem_comp.id ASV _chem_comp.name "DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H21 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-03 _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 347.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ASV _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 1OC1 _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 ASV C1 C1 C 0 1 N N N 44.254 18.327 15.136 -0.984 -0.194 7.051 C1 ASV 1 ASV C2 C2 C 0 1 N N S 43.812 17.456 16.365 -0.459 0.495 5.818 C2 ASV 2 ASV C3 C3 C 0 1 N N N 43.999 18.353 17.599 -0.640 -0.420 4.606 C3 ASV 3 ASV C4 C4 C 0 1 N N N 44.625 17.580 18.774 -0.107 0.279 3.354 C4 ASV 4 ASV C7 C7 C 0 1 N N N 44.517 18.346 20.114 -0.288 -0.636 2.142 C7 ASV 5 ASV C10 C10 C 0 1 N N N 44.142 17.456 21.361 0.235 0.053 0.909 C10 ASV 6 ASV N11 N11 N 0 1 N N N 43.253 18.097 22.187 0.180 -0.567 -0.285 N11 ASV 7 ASV C12 C12 C 0 1 N N R 42.772 17.835 23.575 0.690 0.102 -1.484 C12 ASV 8 ASV C13 C13 C 0 1 N N N 41.356 17.182 23.589 -0.082 -0.367 -2.689 C13 ASV 9 ASV N14 N14 N 0 1 N N N 44.542 16.150 16.471 0.966 0.797 5.995 N14 ASV 10 ASV O15 O15 O 0 1 N N N 44.652 16.317 21.519 0.707 1.168 0.991 O15 ASV 11 ASV C16 C16 C 0 1 N N N 42.694 19.224 24.189 2.172 -0.233 -1.665 C16 ASV 12 ASV S17 S17 S 0 1 N N N 41.155 20.143 23.750 3.102 0.332 -0.214 S17 ASV 13 ASV O18 O18 O 0 1 N N N 41.081 16.515 22.595 -0.971 -1.182 -2.560 O18 ASV 14 ASV O19 O19 O 0 1 N N N 45.215 17.875 14.448 -0.248 -0.883 7.717 O19 ASV 15 ASV O20 O20 O 0 1 N N N 43.619 19.418 14.917 -2.268 -0.042 7.410 O20 ASV 16 ASV N29 N29 N 0 1 N N N 40.475 17.409 24.629 0.214 0.117 -3.911 N29 ASV 17 ASV C30 C30 C 0 1 N N R 39.009 16.978 24.645 -0.537 -0.339 -5.083 C30 ASV 18 ASV C31 C31 C 0 1 N N N 38.780 15.853 25.710 -1.730 0.555 -5.294 C31 ASV 19 ASV C32 C32 C 0 1 N N N 37.905 18.117 24.791 0.350 -0.288 -6.300 C32 ASV 20 ASV C33 C33 C 0 1 N N N 37.589 18.865 23.489 0.600 -1.383 -6.974 C33 ASV 21 ASV O42 O42 O 0 1 N N N 39.847 15.385 26.218 -2.736 0.113 -5.797 O42 ASV 22 ASV O43 O43 O 0 1 N N N 37.574 15.499 25.916 -1.676 1.845 -4.925 O43 ASV 23 ASV H2 H2 H 0 1 N N N 42.764 17.141 16.258 -1.010 1.422 5.659 H2 ASV 24 ASV H3C1 1H3C H 0 0 N N N 44.658 19.193 17.333 -0.089 -1.347 4.766 H3C1 ASV 25 ASV H3C2 2H3C H 0 0 N N N 43.009 18.714 17.914 -1.698 -0.644 4.475 H3C2 ASV 26 ASV H4C1 1H4C H 0 0 N N N 44.107 16.615 18.877 -0.658 1.206 3.194 H4C1 ASV 27 ASV H4C2 2H4C H 0 0 N N N 45.694 17.445 18.552 0.950 0.504 3.486 H4C2 ASV 28 ASV H7C1 1H7C H 0 0 N N N 45.488 18.822 20.314 0.262 -1.563 2.302 H7C1 ASV 29 ASV H7C2 2H7C H 0 0 N N N 43.695 19.066 19.991 -1.346 -0.860 2.010 H7C2 ASV 30 ASV H11 H11 H 0 1 N N N 42.844 18.905 21.774 -0.196 -1.459 -0.351 H11 ASV 31 ASV H12 H12 H 0 1 N N N 43.433 17.139 24.112 0.573 1.180 -1.375 H12 ASV 32 ASV H141 1H14 H 0 0 N N N 43.861 15.380 16.534 1.434 -0.084 6.139 H141 ASV 33 ASV H142 2H14 H 0 0 N N N 45.133 16.019 15.638 1.298 1.161 5.114 H142 ASV 34 ASV H161 1H16 H 0 0 N N N 42.738 19.123 25.284 2.289 -1.311 -1.774 H161 ASV 35 ASV H162 2H16 H 0 0 N N N 43.539 19.802 23.787 2.551 0.265 -2.557 H162 ASV 36 ASV H17 H17 H 0 1 N N N 41.106 21.010 24.133 4.342 -0.049 -0.568 H17 ASV 37 ASV H20 H20 H 0 1 N N N 43.886 19.945 14.173 -2.604 -0.484 8.202 H20 ASV 38 ASV H29 H29 H 0 1 N N N 40.821 17.890 25.428 0.925 0.769 -4.015 H29 ASV 39 ASV H30 H30 H 0 1 N N N 38.848 16.604 23.623 -0.874 -1.363 -4.921 H30 ASV 40 ASV H321 1H32 H 0 0 N N N 36.977 17.652 25.154 0.781 0.650 -6.615 H321 ASV 41 ASV H331 1H33 H 0 0 N N N 38.102 18.611 22.546 0.169 -2.322 -6.658 H331 ASV 42 ASV H332 2H33 H 0 0 N N N 36.825 19.654 23.590 1.236 -1.347 -7.846 H332 ASV 43 ASV H43 H43 H 0 1 N N N 37.435 14.816 26.562 -2.442 2.419 -5.060 H43 ASV 44 # 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 ASV C1 C2 SING N N 1 ASV C1 O19 DOUB N N 2 ASV C1 O20 SING N N 3 ASV C2 C3 SING N N 4 ASV C2 N14 SING N N 5 ASV C2 H2 SING N N 6 ASV C3 C4 SING N N 7 ASV C3 H3C1 SING N N 8 ASV C3 H3C2 SING N N 9 ASV C4 C7 SING N N 10 ASV C4 H4C1 SING N N 11 ASV C4 H4C2 SING N N 12 ASV C7 C10 SING N N 13 ASV C7 H7C1 SING N N 14 ASV C7 H7C2 SING N N 15 ASV C10 N11 SING N N 16 ASV C10 O15 DOUB N N 17 ASV N11 C12 SING N N 18 ASV N11 H11 SING N N 19 ASV C12 C13 SING N N 20 ASV C12 C16 SING N N 21 ASV C12 H12 SING N N 22 ASV C13 O18 DOUB N N 23 ASV C13 N29 SING N N 24 ASV N14 H141 SING N N 25 ASV N14 H142 SING N N 26 ASV C16 S17 SING N N 27 ASV C16 H161 SING N N 28 ASV C16 H162 SING N N 29 ASV S17 H17 SING N N 30 ASV O20 H20 SING N N 31 ASV N29 C30 SING N N 32 ASV N29 H29 SING N N 33 ASV C30 C31 SING N N 34 ASV C30 C32 SING N N 35 ASV C30 H30 SING N N 36 ASV C31 O42 DOUB N N 37 ASV C31 O43 SING N N 38 ASV C32 C33 DOUB N N 39 ASV C32 H321 SING N N 40 ASV C33 H331 SING N N 41 ASV C33 H332 SING N N 42 ASV O43 H43 SING N N 43 # 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 ASV SMILES ACDLabs 10.04 "O=C(NC(\C=C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS" ASV SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C=C)C(O)=O)C(O)=O" ASV SMILES CACTVS 3.341 "N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C=C)C(O)=O)C(O)=O" ASV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N" ASV SMILES "OpenEye OEToolkits" 1.5.0 "C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N" ASV InChI InChI 1.03 "InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1" ASV InChIKey InChI 1.03 JJJCGQKXGIRXKN-YIZRAAEISA-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 ASV "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(1R)-2-{[(1R)-1-carboxyprop-2-en-1-yl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine" ASV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-1-oxo-but-3-en-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic 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 ASV "Create component" 2003-02-03 EBI ASV "Modify descriptor" 2011-06-04 RCSB #