data_MP2 # _chem_comp.id MP2 _chem_comp.name "N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-CARBOBENZOXY-CYSTEINYL-GLYCINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 312.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MP2 _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 2FU9 _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 MP2 O20 O20 O 0 1 N N N 14.398 26.442 31.241 -0.821 1.288 -1.300 O20 MP2 1 MP2 C19 C19 C 0 1 N N N 14.509 27.031 30.176 -0.957 0.421 -0.458 C19 MP2 2 MP2 N18 N18 N 0 1 N N N 14.065 28.267 29.983 0.123 -0.078 0.176 N18 MP2 3 MP2 C15 C15 C 0 1 N N R 13.391 28.976 31.040 1.460 0.424 -0.150 C15 MP2 4 MP2 C17 C17 C 0 1 N N N 13.317 30.438 30.626 1.745 1.685 0.669 C17 MP2 5 MP2 S21 S21 S 0 1 N N N 12.800 31.528 31.975 0.510 2.954 0.274 S21 MP2 6 MP2 C13 C13 C 0 1 N N N 12.028 28.341 31.217 2.486 -0.630 0.179 C13 MP2 7 MP2 O14 O14 O 0 1 N N N 11.467 27.877 30.230 2.134 -1.696 0.639 O14 MP2 8 MP2 N N N 0 1 N N N 11.446 28.237 32.406 3.794 -0.389 -0.039 N MP2 9 MP2 CA CA C 0 1 N N N 12.048 28.631 33.653 4.790 -1.414 0.280 CA MP2 10 MP2 C C C 0 1 N N N 11.039 29.046 34.687 6.166 -0.898 -0.055 C MP2 11 MP2 O1 O1 O 0 1 N N N 9.806 28.919 34.459 7.243 -1.671 0.156 O1 MP2 12 MP2 O2 O2 O 0 1 N N N 11.519 29.509 35.746 6.300 0.212 -0.513 O2 MP2 13 MP2 O22 O22 O 0 1 N N N 15.162 26.385 29.056 -2.186 -0.040 -0.159 O22 MP2 14 MP2 C23 C23 C 0 1 N N N 15.785 25.116 29.286 -3.349 0.498 -0.842 C23 MP2 15 MP2 C24 C24 C 0 1 Y N N 16.320 24.601 27.979 -4.592 -0.181 -0.329 C24 MP2 16 MP2 C29 C29 C 0 1 Y N N 17.684 24.357 27.827 -5.057 -1.329 -0.943 C29 MP2 17 MP2 C28 C28 C 0 1 Y N N 18.157 23.881 26.613 -6.194 -1.955 -0.469 C28 MP2 18 MP2 C27 C27 C 0 1 Y N N 17.276 23.649 25.561 -6.873 -1.428 0.614 C27 MP2 19 MP2 C26 C26 C 0 1 Y N N 15.913 23.902 25.721 -6.412 -0.277 1.225 C26 MP2 20 MP2 C25 C25 C 0 1 Y N N 15.432 24.382 26.930 -5.271 0.346 0.754 C25 MP2 21 MP2 H18 H18 H 0 1 N N N 14.200 28.709 29.096 0.014 -0.769 0.847 H18 MP2 22 MP2 H15 H15 H 0 1 N N N 13.914 28.922 32.006 1.510 0.662 -1.212 H15 MP2 23 MP2 H171 1H17 H 0 0 N N N 12.565 30.519 29.828 1.694 1.447 1.732 H171 MP2 24 MP2 H172 2H17 H 0 0 N N N 14.316 30.753 30.290 2.740 2.058 0.427 H172 MP2 25 MP2 H21 H21 H 0 1 N N N 12.676 30.836 33.069 0.931 3.947 1.077 H21 MP2 26 MP2 HN HN H 0 1 N N N 10.522 27.857 32.438 4.075 0.463 -0.407 HN MP2 27 MP2 HA1 1HA H 0 1 N N N 12.691 29.500 33.450 4.588 -2.312 -0.303 HA1 MP2 28 MP2 HA2 2HA H 0 1 N N N 12.616 27.776 34.048 4.740 -1.652 1.342 HA2 MP2 29 MP2 HO1 HO1 H 0 1 N N N 9.311 29.227 35.209 8.126 -1.340 -0.059 HO1 MP2 30 MP2 H231 1H23 H 0 0 N N N 15.052 24.407 29.697 -3.417 1.570 -0.655 H231 MP2 31 MP2 H232 2H23 H 0 0 N N N 16.609 25.231 30.006 -3.255 0.322 -1.914 H232 MP2 32 MP2 H29 H29 H 0 1 N N N 18.365 24.537 28.646 -4.526 -1.741 -1.789 H29 MP2 33 MP2 H28 H28 H 0 1 N N N 19.212 23.690 26.484 -6.555 -2.855 -0.947 H28 MP2 34 MP2 H27 H27 H 0 1 N N N 17.648 23.273 24.619 -7.763 -1.916 0.982 H27 MP2 35 MP2 H26 H26 H 0 1 N N N 15.232 23.724 24.902 -6.942 0.135 2.071 H26 MP2 36 MP2 H25 H25 H 0 1 N N N 14.379 24.584 27.056 -4.911 1.245 1.231 H25 MP2 37 # # 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 MP2 O20 C19 DOUB N N 1 MP2 C19 N18 SING N N 2 MP2 C19 O22 SING N N 3 MP2 N18 C15 SING N N 4 MP2 N18 H18 SING N N 5 MP2 C15 C17 SING N N 6 MP2 C15 C13 SING N N 7 MP2 C15 H15 SING N N 8 MP2 C17 S21 SING N N 9 MP2 C17 H171 SING N N 10 MP2 C17 H172 SING N N 11 MP2 S21 H21 SING N N 12 MP2 C13 O14 DOUB N N 13 MP2 C13 N SING N N 14 MP2 N CA SING N N 15 MP2 N HN SING N N 16 MP2 CA C SING N N 17 MP2 CA HA1 SING N N 18 MP2 CA HA2 SING N N 19 MP2 C O1 SING N N 20 MP2 C O2 DOUB N N 21 MP2 O1 HO1 SING N N 22 MP2 O22 C23 SING N N 23 MP2 C23 C24 SING N N 24 MP2 C23 H231 SING N N 25 MP2 C23 H232 SING N N 26 MP2 C24 C29 SING Y N 27 MP2 C24 C25 DOUB Y N 28 MP2 C29 C28 DOUB Y N 29 MP2 C29 H29 SING N N 30 MP2 C28 C27 SING Y N 31 MP2 C28 H28 SING N N 32 MP2 C27 C26 DOUB Y N 33 MP2 C27 H27 SING N N 34 MP2 C26 C25 SING Y N 35 MP2 C26 H26 SING N N 36 MP2 C25 H25 SING N N 37 # # 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 MP2 SMILES ACDLabs 10.04 "O=C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS" MP2 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1" MP2 SMILES CACTVS 3.341 "OC(=O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1" MP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O" MP2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O" MP2 InChI InChI 1.03 "InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1" MP2 InChIKey InChI 1.03 DHTSUHYTYUXMOL-JTQLQIEISA-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 MP2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(benzyloxy)carbonyl]-L-cysteinylglycine" MP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-2-phenylmethoxycarbonylamino-3-sulfanyl-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 MP2 "Create component" 2006-02-02 RCSB MP2 "Modify descriptor" 2011-06-04 RCSB MP2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MP2 _pdbx_chem_comp_synonyms.name N-CARBOBENZOXY-CYSTEINYL-GLYCINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##