data_ACW # _chem_comp.id ACW _chem_comp.name "D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 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 2006-06-13 _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 375.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ACW _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 ? _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 ACW C1 C1 C 0 1 N N N 17.204 36.185 5.668 -7.594 -0.986 -0.087 C1 ACW 1 ACW C2 C2 C 0 1 N N S 15.768 36.405 6.149 -6.397 -0.159 -0.479 C2 ACW 2 ACW C3 C3 C 0 1 N N N 15.225 37.633 5.424 -5.138 -0.748 0.161 C3 ACW 3 ACW C4 C4 C 0 1 N N N 13.785 37.958 5.930 -3.909 0.015 -0.336 C4 ACW 4 ACW C7 C7 C 0 1 N N N 13.364 39.284 5.230 -2.650 -0.573 0.305 C7 ACW 5 ACW C10 C10 C 0 1 N N N 11.941 39.567 5.593 -1.439 0.178 -0.185 C10 ACW 6 ACW N11 N11 N 0 1 N N N 10.989 39.438 4.688 -0.211 -0.168 0.248 N11 ACW 7 ACW C12 C12 C 0 1 N N R 9.560 39.686 4.881 0.967 0.563 -0.228 C12 ACW 8 ACW C13 C13 C 0 1 N N N 8.832 38.346 4.848 2.181 -0.324 -0.130 C13 ACW 9 ACW N14 N14 N 0 1 N N N 15.777 36.566 7.667 -6.583 1.222 -0.016 N14 ACW 10 ACW O15 O15 O 0 1 N N N 11.644 39.940 6.752 -1.570 1.094 -0.970 O15 ACW 11 ACW C16 C16 C 0 1 N N N 9.124 40.623 3.724 1.175 1.811 0.632 C16 ACW 12 ACW S17 S17 S 0 1 N N N 9.429 39.809 2.133 -0.287 2.878 0.513 S17 ACW 13 ACW O18 O18 O 0 1 N N N 9.372 37.261 4.749 2.074 -1.454 0.297 O18 ACW 14 ACW O19 O19 O 0 1 N N N 17.355 35.909 4.444 -8.323 -0.611 0.801 O19 ACW 15 ACW O20 O20 O 0 1 N N N 18.145 36.310 6.511 -7.850 -2.140 -0.723 O20 ACW 16 ACW N29 N29 N 0 1 N N N 7.504 38.435 4.925 3.387 0.140 -0.515 N29 ACW 17 ACW C30 C30 C 0 1 N N R 6.618 37.320 4.580 4.568 -0.722 -0.419 C30 ACW 18 ACW C31 C31 C 0 1 N N N 5.358 37.355 5.432 5.602 -0.269 -1.417 C31 ACW 19 ACW C32 C32 C 0 1 N N N 6.288 37.322 3.047 5.149 -0.635 0.993 C32 ACW 20 ACW C33 C33 C 0 1 N N N 7.299 36.760 2.151 6.395 -1.470 1.297 C33 ACW 21 ACW C37 C37 C 0 1 N N N 5.512 38.569 2.535 5.032 0.731 1.672 C37 ACW 22 ACW O42 O42 O 0 1 N N N 5.203 38.181 6.338 5.376 0.677 -2.135 O42 ACW 23 ACW O43 O43 O 0 1 N N N 4.518 36.446 5.125 6.775 -0.916 -1.509 O43 ACW 24 ACW C40 C40 C 0 1 N N N 6.132 35.998 2.344 5.040 -1.876 1.881 C40 ACW 25 ACW H2 H2 H 0 1 N N N 15.113 35.551 5.921 -6.290 -0.167 -1.564 H2 ACW 26 ACW H3C1 1H3C H 0 0 N N N 15.191 37.429 4.344 -5.049 -1.799 -0.112 H3C1 ACW 27 ACW H3C2 2H3C H 0 0 N N N 15.882 38.492 5.622 -5.207 -0.659 1.245 H3C2 ACW 28 ACW H4C1 1H4C H 0 0 N N N 13.762 38.061 7.025 -3.998 1.066 -0.063 H4C1 ACW 29 ACW H4C2 2H4C H 0 0 N N N 13.091 37.146 5.667 -3.840 -0.074 -1.420 H4C2 ACW 30 ACW H7C1 1H7C H 0 0 N N N 13.468 39.189 4.139 -2.561 -1.625 0.031 H7C1 ACW 31 ACW H7C2 2H7C H 0 0 N N N 14.009 40.108 5.568 -2.719 -0.484 1.389 H7C2 ACW 32 ACW H11 H11 H 0 1 N N N 11.274 39.140 3.777 -0.106 -0.900 0.875 H11 ACW 33 ACW H12 H12 H 0 1 N N N 9.326 40.162 5.845 0.816 0.858 -1.266 H12 ACW 34 ACW H141 1H14 H 0 0 N N N 16.595 37.069 7.944 -7.472 1.532 -0.377 H141 ACW 35 ACW H142 2H14 H 0 0 N N N 15.779 35.664 8.098 -6.677 1.181 0.988 H142 ACW 36 ACW H161 1H16 H 0 0 N N N 9.703 41.557 3.773 1.326 1.516 1.670 H161 ACW 37 ACW H162 2H16 H 0 0 N N N 8.052 40.848 3.820 2.051 2.354 0.277 H162 ACW 38 ACW H17 H17 H 0 1 N N N 9.502 40.705 1.194 0.093 3.886 1.318 H17 ACW 39 ACW H20 H20 H 0 1 N N N 18.979 36.164 6.080 -8.619 -2.671 -0.470 H20 ACW 40 ACW H29 H29 H 0 1 N N N 7.097 39.296 5.230 3.473 1.044 -0.856 H29 ACW 41 ACW H30 H30 H 0 1 N N N 7.139 36.377 4.799 4.284 -1.752 -0.632 H30 ACW 42 ACW H331 1H33 H 0 0 N N N 8.375 36.552 2.243 6.799 -2.082 0.491 H331 ACW 43 ACW H332 2H33 H 0 0 N N N 7.708 37.177 1.219 7.130 -1.046 1.981 H332 ACW 44 ACW H371 1H37 H 0 0 N N N 4.551 38.251 2.105 5.876 1.356 1.380 H371 ACW 45 ACW H372 2H37 H 0 0 N N N 6.108 39.080 1.764 4.102 1.211 1.366 H372 ACW 46 ACW H373 3H37 H 0 0 N N N 5.329 39.257 3.373 5.034 0.601 2.755 H373 ACW 47 ACW H43 H43 H 0 1 N N N 3.763 36.505 5.698 7.439 -0.625 -2.149 H43 ACW 48 ACW H401 1H40 H 0 0 N N N 5.376 35.533 1.695 4.884 -1.720 2.948 H401 ACW 49 ACW H402 2H40 H 0 0 N N N 5.994 34.983 2.745 4.553 -2.756 1.458 H402 ACW 50 # 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 ACW C1 C2 SING N N 1 ACW C1 O19 DOUB N N 2 ACW C1 O20 SING N N 3 ACW C2 C3 SING N N 4 ACW C2 N14 SING N N 5 ACW C2 H2 SING N N 6 ACW C3 C4 SING N N 7 ACW C3 H3C1 SING N N 8 ACW C3 H3C2 SING N N 9 ACW C4 C7 SING N N 10 ACW C4 H4C1 SING N N 11 ACW C4 H4C2 SING N N 12 ACW C7 C10 SING N N 13 ACW C7 H7C1 SING N N 14 ACW C7 H7C2 SING N N 15 ACW C10 N11 SING N N 16 ACW C10 O15 DOUB N N 17 ACW N11 C12 SING N N 18 ACW N11 H11 SING N N 19 ACW C12 C13 SING N N 20 ACW C12 C16 SING N N 21 ACW C12 H12 SING N N 22 ACW C13 O18 DOUB N N 23 ACW C13 N29 SING N N 24 ACW N14 H141 SING N N 25 ACW N14 H142 SING N N 26 ACW C16 S17 SING N N 27 ACW C16 H161 SING N N 28 ACW C16 H162 SING N N 29 ACW S17 H17 SING N N 30 ACW O20 H20 SING N N 31 ACW N29 C30 SING N N 32 ACW N29 H29 SING N N 33 ACW C30 C31 SING N N 34 ACW C30 C32 SING N N 35 ACW C30 H30 SING N N 36 ACW C31 O42 DOUB N N 37 ACW C31 O43 SING N N 38 ACW C32 C33 SING N N 39 ACW C32 C37 SING N N 40 ACW C32 C40 SING N N 41 ACW C33 C40 SING N N 42 ACW C33 H331 SING N N 43 ACW C33 H332 SING N N 44 ACW C37 H371 SING N N 45 ACW C37 H372 SING N N 46 ACW C37 H373 SING N N 47 ACW O43 H43 SING N N 48 ACW C40 H401 SING N N 49 ACW C40 H402 SING N N 50 # 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 ACW SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)C1(C)CC1)C(NC(=O)CCCC(C(=O)O)N)CS" ACW SMILES_CANONICAL CACTVS 3.341 "CC1(CC1)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" ACW SMILES CACTVS 3.341 "CC1(CC1)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O" ACW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N" ACW SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CC1)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N" ACW InChI InChI 1.03 "InChI=1S/C15H25N3O6S/c1-15(5-6-15)11(14(23)24)18-12(20)9(7-25)17-10(19)4-2-3-8(16)13(21)22/h8-9,11,25H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,11-/m0/s1" ACW InChIKey InChI 1.03 RSWNRYJZSUJOPA-QXEWZRGKSA-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 ACW "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(1R)-2-{[(R)-carboxy(1-methylcyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine" ACW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(1R)-2-hydroxy-1-(1-methylcyclopropyl)-2-oxo-ethyl]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 ACW "Create component" 2006-06-13 EBI ACW "Modify descriptor" 2011-06-04 RCSB #