data_MCO # _chem_comp.id MCO _chem_comp.name "1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-28 _chem_comp.pdbx_modified_date 2012-01-05 _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 217.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MCO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1M2X _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 MCO O2 O2 O 0 1 N N N -5.253 77.055 7.043 1.753 1.757 0.795 O2 MCO 1 MCO C9 C9 C 0 1 N N N -5.307 76.002 7.718 2.539 1.128 0.127 C9 MCO 2 MCO O3 O3 O 0 1 N N N -5.766 75.900 8.873 3.775 1.608 -0.084 O3 MCO 3 MCO C8 C8 C 0 1 N N R -4.757 74.713 7.061 2.135 -0.198 -0.464 C8 MCO 4 MCO C7 C7 C 0 1 N N N -3.424 75.004 6.367 3.038 -1.319 0.093 C7 MCO 5 MCO C6 C6 C 0 1 N N N -2.372 74.881 7.476 2.051 -2.501 0.279 C6 MCO 6 MCO C5 C5 C 0 1 N N N -2.891 73.761 8.385 0.760 -1.763 0.713 C5 MCO 7 MCO N N N 0 1 N N N -4.349 73.763 8.121 0.753 -0.518 -0.076 N MCO 8 MCO C4 C4 C 0 1 N N N -5.204 72.898 8.710 -0.339 0.207 -0.389 C4 MCO 9 MCO O1 O1 O 0 1 N N N -6.390 72.891 8.376 -0.217 1.275 -0.951 O1 MCO 10 MCO C2 C2 C 0 1 N N R -4.698 71.935 9.797 -1.711 -0.308 -0.041 C2 MCO 11 MCO C3 C3 C 0 1 N N N -4.299 70.608 9.142 -2.131 -1.370 -1.059 C3 MCO 12 MCO C1 C1 C 0 1 N N N -5.787 71.716 10.854 -2.713 0.848 -0.069 C1 MCO 13 MCO S S S 0 1 N N N -5.171 70.806 12.315 -4.333 0.258 0.493 S MCO 14 MCO HO31 1HO3 H 0 0 N N N -6.072 76.749 9.169 3.989 2.460 0.319 HO31 MCO 15 MCO HC81 1HC8 H 0 0 N N N -5.537 74.337 6.383 2.218 -0.161 -1.550 HC81 MCO 16 MCO HC71 1HC7 H 0 0 N N N -3.233 74.283 5.559 3.819 -1.576 -0.622 HC71 MCO 17 MCO HC72 2HC7 H 0 0 N N N -3.412 75.997 5.893 3.472 -1.025 1.049 HC72 MCO 18 MCO HC61 1HC6 H 0 0 N N N -1.386 74.627 7.059 1.899 -3.034 -0.660 HC61 MCO 19 MCO HC62 2HC6 H 0 0 N N N -2.234 75.826 8.022 2.395 -3.179 1.060 HC62 MCO 20 MCO HC51 1HC5 H 0 0 N N N -2.435 72.792 8.136 -0.118 -2.365 0.479 HC51 MCO 21 MCO HC52 2HC5 H 0 0 N N N -2.646 73.920 9.446 0.793 -1.537 1.779 HC52 MCO 22 MCO HC21 1HC2 H 0 0 N N N -3.819 72.366 10.299 -1.692 -0.748 0.956 HC21 MCO 23 MCO HC31 1HC3 H 0 0 N N N -4.203 70.749 8.055 -1.348 -2.125 -1.140 HC31 MCO 24 MCO HC32 2HC3 H 0 0 N N N -3.336 70.271 9.554 -3.057 -1.841 -0.732 HC32 MCO 25 MCO HC33 3HC3 H 0 0 N N N -5.071 69.852 9.347 -2.285 -0.901 -2.031 HC33 MCO 26 MCO HC11 1HC1 H 0 0 N N N -6.154 72.699 11.185 -2.367 1.644 0.591 HC11 MCO 27 MCO HC12 2HC1 H 0 0 N N N -6.585 71.114 10.395 -2.798 1.231 -1.086 HC12 MCO 28 MCO HS1 1HS H 0 1 N N N -5.025 69.550 12.014 -5.100 1.361 0.418 HS1 MCO 29 # 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 MCO O2 C9 DOUB N N 1 MCO C9 O3 SING N N 2 MCO C9 C8 SING N N 3 MCO O3 HO31 SING N N 4 MCO C8 C7 SING N N 5 MCO C8 N SING N N 6 MCO C8 HC81 SING N N 7 MCO C7 C6 SING N N 8 MCO C7 HC71 SING N N 9 MCO C7 HC72 SING N N 10 MCO C6 C5 SING N N 11 MCO C6 HC61 SING N N 12 MCO C6 HC62 SING N N 13 MCO C5 N SING N N 14 MCO C5 HC51 SING N N 15 MCO C5 HC52 SING N N 16 MCO N C4 SING N N 17 MCO C4 O1 DOUB N N 18 MCO C4 C2 SING N N 19 MCO C2 C3 SING N N 20 MCO C2 C1 SING N N 21 MCO C2 HC21 SING N N 22 MCO C3 HC31 SING N N 23 MCO C3 HC32 SING N N 24 MCO C3 HC33 SING N N 25 MCO C1 S SING N N 26 MCO C1 HC11 SING N N 27 MCO C1 HC12 SING N N 28 MCO S HS1 SING N N 29 # 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 MCO SMILES ACDLabs 10.04 "O=C(O)C1N(C(=O)C(C)CS)CCC1" MCO InChI InChI 1.03 "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1" MCO InChIKey InChI 1.03 FAKRSMQSSFJEIM-RNFRBKRXSA-N MCO SMILES_CANONICAL CACTVS 3.385 "C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O" MCO SMILES CACTVS 3.385 "C[CH](CS)C(=O)N1CCC[CH]1C(O)=O" MCO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O" MCO SMILES "OpenEye OEToolkits" 1.7.5 "CC(CS)C(=O)N1CCCC1C(=O)O" # 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 MCO "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline" MCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic 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 MCO "Create component" 2001-08-28 RCSB MCO "Modify descriptor" 2011-06-04 RCSB MCO "Modify descriptor" 2012-01-05 RCSB MCO "Modify coordinates" 2012-01-05 RCSB #