data_NMC # _chem_comp.id NMC _chem_comp.name "N-CYCLOPROPYLMETHYL GLYCINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 129.157 _chem_comp.one_letter_code G _chem_comp.three_letter_code NMC _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 3SEM _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NMC N N N 0 1 N N N Y Y N 17.383 24.388 45.831 0.195 -0.181 0.046 N NMC 1 NMC CA CA C 0 1 N N N Y N N 18.322 23.320 45.532 -0.715 0.072 1.170 CA NMC 2 NMC C C C 0 1 N N N Y N Y 18.319 22.189 46.541 0.054 0.013 2.464 C NMC 3 NMC O O O 0 1 N N N Y N Y 17.453 22.130 47.417 1.240 -0.217 2.451 O NMC 4 NMC CN CN C 0 1 N N N N N N 17.926 25.692 46.287 -0.614 -0.109 -1.177 CN NMC 5 NMC CX1 CX1 C 0 1 N N N N N N 18.849 25.341 47.420 0.277 -0.366 -2.394 CX1 NMC 6 NMC CX2 CX2 C 0 1 N N N N N N 19.535 26.484 48.066 -0.383 -0.334 -3.773 CX2 NMC 7 NMC CX3 CX3 C 0 1 N N N N N N 20.295 25.572 47.179 0.537 0.807 -3.340 CX3 NMC 8 NMC OXT OXT O 0 1 N Y N Y N Y 19.291 21.268 46.436 -0.577 0.216 3.631 OXT NMC 9 NMC H H H 0 1 N Y N Y Y N 16.703 24.052 46.514 0.839 0.594 0.013 H NMC 10 NMC HA3 HA1 H 0 1 N N N Y N N 18.149 22.925 44.503 -1.501 -0.683 1.179 HA1 NMC 11 NMC HA2 HA2 H 0 1 N N N Y N N 19.351 23.729 45.408 -1.163 1.060 1.058 HA2 NMC 12 NMC HCN1 HCN1 H 0 0 N N N N N N 18.405 26.292 45.479 -1.400 -0.863 -1.137 HCN1 NMC 13 NMC HCN2 HCN2 H 0 0 N N N N N N 17.144 26.442 46.552 -1.063 0.880 -1.258 HCN2 NMC 14 NMC HCX1 HCX1 H 0 0 N N N N N N 18.237 24.479 47.776 1.087 -1.079 -2.241 HCX1 NMC 15 NMC HC21 HC21 H 0 0 N N N N N N 19.365 27.585 48.103 -0.008 -1.025 -4.528 HC21 NMC 16 NMC HC22 HC22 H 0 0 N N N N N N 19.652 26.840 49.115 -1.453 -0.130 -3.814 HC22 NMC 17 NMC HC31 HC31 H 0 0 N N N N N N 21.220 24.958 47.284 0.073 1.763 -3.095 HC31 NMC 18 NMC HC32 HC32 H 0 0 N N N N N N 20.933 25.702 46.274 1.519 0.867 -3.809 HC32 NMC 19 NMC HXT HXT H 0 1 N Y N Y N Y 19.289 20.559 47.068 -0.083 0.178 4.461 HXT NMC 20 # 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 NMC N CA SING N N 1 NMC N CN SING N N 2 NMC N H SING N N 3 NMC CA C SING N N 4 NMC CA HA3 SING N N 5 NMC CA HA2 SING N N 6 NMC C O DOUB N N 7 NMC C OXT SING N N 8 NMC CN CX1 SING N N 9 NMC CN HCN1 SING N N 10 NMC CN HCN2 SING N N 11 NMC CX1 CX2 SING N N 12 NMC CX1 CX3 SING N N 13 NMC CX1 HCX1 SING N N 14 NMC CX2 CX3 SING N N 15 NMC CX2 HC21 SING N N 16 NMC CX2 HC22 SING N N 17 NMC CX3 HC31 SING N N 18 NMC CX3 HC32 SING N N 19 NMC OXT HXT SING N N 20 # 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 NMC SMILES ACDLabs 10.04 "O=C(O)CNCC1CC1" NMC SMILES_CANONICAL CACTVS 3.341 "OC(=O)CNCC1CC1" NMC SMILES CACTVS 3.341 "OC(=O)CNCC1CC1" NMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC1CNCC(=O)O" NMC SMILES "OpenEye OEToolkits" 1.5.0 "C1CC1CNCC(=O)O" NMC InChI InChI 1.03 "InChI=1S/C6H11NO2/c8-6(9)4-7-3-5-1-2-5/h5,7H,1-4H2,(H,8,9)" NMC InChIKey InChI 1.03 JOWMUWBEMDOCKB-UHFFFAOYSA-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 NMC "SYSTEMATIC NAME" ACDLabs 10.04 "N-(cyclopropylmethyl)glycine" NMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(cyclopropylmethylamino)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 NMC "Create component" 1999-07-08 RCSB NMC "Modify descriptor" 2011-06-04 RCSB NMC "Modify backbone" 2023-11-03 PDBE #