data_G8M # _chem_comp.id G8M _chem_comp.name "(1S,2R)-2-[(S)-amino(carboxy)methyl]cyclobutanecarboxylic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H11 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms "(2S,1'R,2'S)-2-(2'-carboxycyclobutyl)glycine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-30 _chem_comp.pdbx_modified_date 2021-03-13 _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 173.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G8M _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 4G8M _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 G8M CD CD C 0 1 N N N 5.785 25.813 20.912 -2.082 0.559 -0.071 CD G8M 1 G8M OE1 OE1 O 0 1 N N N 4.853 25.180 20.367 -1.984 0.487 -1.273 OE1 G8M 2 G8M OE2 OE2 O 0 1 N N N 6.342 25.388 21.949 -2.747 1.583 0.488 OE2 G8M 3 G8M CG CG C 0 1 N N S 6.257 27.135 20.269 -1.464 -0.503 0.801 CG G8M 4 G8M C C C 0 1 N N N 7.686 25.409 17.604 2.190 0.497 -0.007 C G8M 5 G8M OXT OXT O 0 1 N Y N 6.476 25.402 17.319 2.601 1.512 0.770 OXT G8M 6 G8M O O O 0 1 N N N 8.550 25.225 16.724 2.998 -0.263 -0.486 O G8M 7 G8M CA CA C 0 1 N N S 8.130 25.648 19.065 0.720 0.305 -0.280 CA G8M 8 G8M N N N 0 1 N N N 9.598 25.485 19.145 0.550 -0.520 -1.484 N G8M 9 G8M CB CB C 0 1 N N R 7.651 27.027 19.599 0.066 -0.394 0.913 CB G8M 10 G8M C6 C6 C 0 1 N N N 8.268 27.635 20.875 0.103 -1.929 0.825 C6 G8M 11 G8M C7 C7 C 0 1 N N N 6.868 28.111 21.299 -1.236 -1.840 0.075 C7 G8M 12 G8M HE2 HE2 H 0 1 N N N 5.945 24.564 22.207 -3.130 2.237 -0.112 HE2 G8M 13 G8M HG2 HG2 H 0 1 N N N 5.499 27.601 19.623 -1.967 -0.608 1.762 HG2 G8M 14 G8M HXT HXT H 0 1 N Y N 6.370 25.243 16.388 3.553 1.594 0.916 HXT G8M 15 G8M HA H4A H 0 1 N N N 7.660 24.872 19.686 0.250 1.276 -0.436 HA G8M 16 G8M H2 H2 H 0 1 N Y N 9.900 25.637 20.086 0.917 -0.051 -2.299 H2 G8M 17 G8M H1 H1 H 0 1 N N N 9.846 24.559 18.861 0.978 -1.426 -1.365 H1 G8M 18 G8M HB2 HB2 H 0 1 N N N 7.713 27.764 18.785 0.406 -0.002 1.872 HB2 G8M 19 G8M H9 H9 H 0 1 N N N 8.720 26.897 21.555 0.921 -2.311 0.215 H9 G8M 20 G8M H10 H10 H 0 1 N N N 8.985 28.448 20.688 0.030 -2.423 1.794 H10 G8M 21 G8M H11 H11 H 0 1 N N N 6.668 29.173 21.092 -1.947 -2.616 0.358 H11 G8M 22 G8M H12 H12 H 0 1 N N N 6.610 27.887 22.345 -1.126 -1.737 -1.004 H12 G8M 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 G8M O C DOUB N N 1 G8M OXT C SING N N 2 G8M C CA SING N N 3 G8M CA N SING N N 4 G8M CA CB SING N N 5 G8M CB CG SING N N 6 G8M CB C6 SING N N 7 G8M CG CD SING N N 8 G8M CG C7 SING N N 9 G8M OE1 CD DOUB N N 10 G8M C6 C7 SING N N 11 G8M CD OE2 SING N N 12 G8M OE2 HE2 SING N N 13 G8M CG HG2 SING N N 14 G8M OXT HXT SING N N 15 G8M CA HA SING N N 16 G8M N H2 SING N N 17 G8M N H1 SING N N 18 G8M CB HB2 SING N N 19 G8M C6 H9 SING N N 20 G8M C6 H10 SING N N 21 G8M C7 H11 SING N N 22 G8M C7 H12 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 G8M SMILES ACDLabs 12.01 "O=C(O)C(N)C1CCC1C(=O)O" G8M InChI InChI 1.03 "InChI=1S/C7H11NO4/c8-5(7(11)12)3-1-2-4(3)6(9)10/h3-5H,1-2,8H2,(H,9,10)(H,11,12)/t3-,4+,5+/m1/s1" G8M InChIKey InChI 1.03 SRAFHGOPGVYULO-WISUUJSJSA-N G8M SMILES_CANONICAL CACTVS 3.370 "N[C@@H]([C@@H]1CC[C@@H]1C(O)=O)C(O)=O" G8M SMILES CACTVS 3.370 "N[CH]([CH]1CC[CH]1C(O)=O)C(O)=O" G8M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@@H]([C@@H]1[C@@H](C(=O)O)N)C(=O)O" G8M SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(C1C(C(=O)O)N)C(=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 G8M "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R)-2-[(S)-amino(carboxy)methyl]cyclobutanecarboxylic acid" G8M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2R)-2-[(1S)-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]cyclobutane-1-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 G8M "Create component" 2012-07-30 RCSB G8M "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G8M _pdbx_chem_comp_synonyms.name "(2S,1'R,2'S)-2-(2'-carboxycyclobutyl)glycine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##