data_2CG # _chem_comp.id 2CG _chem_comp.name "(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine; DCG IV ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-16 _chem_comp.pdbx_modified_date 2020-01-25 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 203.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 2CG N N N 0 1 N N N 20.012 5.722 9.169 0.081 0.695 2.496 N 2CG 1 2CG CA CA C 0 1 N N S 20.842 4.475 9.290 0.428 -0.661 2.019 CA 2CG 2 2CG C C C 0 1 N N N 20.609 3.963 10.718 1.933 -0.762 2.000 C 2CG 3 2CG O O O 0 1 N N N 21.108 2.873 11.054 2.659 -0.534 1.043 O 2CG 4 2CG OXT OXT O 0 1 N N N 19.931 4.666 11.499 2.401 -1.129 3.221 OXT 2CG 5 2CG CB CB C 0 1 N N N 22.309 4.838 9.115 -0.168 -0.874 0.639 CB 2CG 6 2CG CG1 CG1 C 0 1 N N R 22.634 4.939 7.654 -1.563 -1.365 0.515 CG1 2CG 7 2CG CD1 CD1 C 0 1 N N N 23.774 5.896 7.438 -2.443 -0.919 -0.578 CD1 2CG 8 2CG O11 O11 O 0 1 N N N 23.623 6.877 6.676 -2.078 -0.673 -1.718 O11 2CG 9 2CG O12 O12 O 0 1 N N N 24.866 5.699 8.012 -3.724 -0.812 -0.148 O12 2CG 10 2CG CG2 CG2 C 0 1 N N R 23.114 3.750 8.438 -0.409 -2.270 0.195 CG2 2CG 11 2CG CD2 CD2 C 0 1 N N N 22.304 2.534 8.017 -0.077 -3.361 1.127 CD2 2CG 12 2CG O21 O21 O 0 1 N N N 21.439 2.042 8.770 1.230 -3.702 1.018 O21 2CG 13 2CG O22 O22 O 0 1 N N N 22.537 2.005 6.911 -0.864 -3.889 1.898 O22 2CG 14 2CG HN1 1HN H 0 1 N N N 19.828 6.090 10.080 -0.495 0.757 3.297 HN1 2CG 15 2CG HN2 2HN H 0 1 N N N 20.509 6.402 8.629 0.265 1.449 1.884 HN2 2CG 16 2CG HA HA H 0 1 N N N 20.575 3.721 8.535 0.034 -1.384 2.741 HA 2CG 17 2CG HOXT HOXT H 0 0 N N N 19.874 4.236 12.344 3.380 -1.186 3.235 HOXT 2CG 18 2CG HB HB H 0 1 N N N 22.458 5.452 10.016 0.204 -0.135 -0.040 HB 2CG 19 2CG HG1 HG1 H 0 1 N N N 22.049 5.090 6.735 -2.083 -1.529 1.453 HG1 2CG 20 2CG HO12 HO12 H 0 0 N N N 25.480 6.381 7.767 -4.327 -0.514 -0.862 HO12 2CG 21 2CG HG2 HG2 H 0 1 N N N 24.069 3.260 8.680 -0.243 -2.516 -0.849 HG2 2CG 22 2CG HO21 HO21 H 0 0 N N N 21.056 1.277 8.356 1.472 -4.427 1.633 HO21 2CG 23 # 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 2CG O11 CD1 DOUB N N 1 2CG O22 CD2 DOUB N N 2 2CG CD1 CG1 SING N N 3 2CG CD1 O12 SING N N 4 2CG CG1 CG2 SING N N 5 2CG CG1 CB SING N N 6 2CG CD2 CG2 SING N N 7 2CG CD2 O21 SING N N 8 2CG CG2 CB SING N N 9 2CG CB CA SING N N 10 2CG N CA SING N N 11 2CG CA C SING N N 12 2CG C O DOUB N N 13 2CG C OXT SING N N 14 2CG N HN1 SING N N 15 2CG N HN2 SING N N 16 2CG CA HA SING N N 17 2CG OXT HOXT SING N N 18 2CG CB HB SING N N 19 2CG CG1 HG1 SING N N 20 2CG O12 HO12 SING N N 21 2CG CG2 HG2 SING N N 22 2CG O21 HO21 SING N N 23 # 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 2CG SMILES ACDLabs 10.04 "O=C(O)C1C(C(=O)O)C1C(N)C(=O)O" 2CG SMILES_CANONICAL CACTVS 3.341 "N[C@@H]([C@@H]1[C@H]([C@@H]1C(O)=O)C(O)=O)C(O)=O" 2CG SMILES CACTVS 3.341 "N[CH]([CH]1[CH]([CH]1C(O)=O)C(O)=O)C(O)=O" 2CG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1([C@H]([C@@H]1C(=O)O)C(=O)O)[C@@H](C(=O)O)N" 2CG SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C1C(=O)O)C(=O)O)C(C(=O)O)N" 2CG InChI InChI 1.03 "InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1" 2CG InChIKey InChI 1.03 MATPZHBYOVDBLI-JJYYJPOSSA-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 2CG "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid" 2CG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R)-3-[(1S)-1-amino-2-hydroxy-2-oxo-ethyl]cyclopropane-1,2-dicarboxylic 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 2CG "Create component" 2007-07-16 EBI 2CG "Modify descriptor" 2011-06-04 RCSB 2CG "Modify synonyms" 2019-12-17 PDBE 2CG "Modify synonyms" 2020-01-25 RCSB # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 2CG "(2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine" ? ? 2 2CG "DCG IV" ? ? #