data_MD0 # _chem_comp.id MD0 _chem_comp.name 5-amino-D-isoleucine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-06 _chem_comp.pdbx_modified_date 2011-11-25 _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 146.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MD0 _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 3T7V _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 MD0 C C C 0 1 N N N 49.846 42.480 1.863 2.138 0.023 -0.015 C MD0 1 MD0 N N N 0 1 N N N 49.255 41.882 -0.414 0.734 -1.935 0.301 N MD0 2 MD0 O O O 0 1 N N N 50.761 42.893 2.600 2.621 1.202 0.405 O MD0 3 MD0 CA CA C 0 1 N N R 50.210 41.652 0.668 0.822 -0.485 0.516 CA MD0 4 MD0 CB CB C 0 1 N N R 50.294 40.163 1.060 -0.327 0.211 -0.217 CB MD0 5 MD0 CD CD C 0 1 N N N 51.993 38.526 2.085 -2.808 0.296 -0.495 CD MD0 6 MD0 NE NE N 0 1 N N N 53.110 38.455 3.010 -4.091 -0.198 0.023 NE MD0 7 MD0 CG CG C 0 1 N N N 51.468 39.954 2.031 -1.663 -0.305 0.322 CG MD0 8 MD0 CG2 CG2 C 0 1 N N N 48.992 39.600 1.651 -0.235 1.721 0.007 CG2 MD0 9 MD0 OXT OXT O 0 1 N Y N 48.645 42.717 2.072 2.755 -0.630 -0.823 OXT MD0 10 MD0 HN HN H 0 1 N Y N 49.507 41.325 -1.206 -0.111 -2.310 0.707 HN MD0 11 MD0 HNA HNA H 0 1 N N N 48.337 41.629 -0.108 0.794 -2.160 -0.680 HNA MD0 12 MD0 HO HO H 0 1 N Y N 50.390 43.397 3.315 3.467 1.488 0.033 HO MD0 13 MD0 HA HA H 0 1 N N N 51.202 41.953 0.301 0.754 -0.271 1.583 HA MD0 14 MD0 HB HB H 0 1 N N N 50.463 39.598 0.131 -0.259 -0.003 -1.284 HB MD0 15 MD0 HD HD H 0 1 N N N 51.192 37.854 2.426 -2.701 0.004 -1.540 HD MD0 16 MD0 HDA HDA H 0 1 N N N 52.327 38.220 1.083 -2.779 1.383 -0.416 HDA MD0 17 MD0 HNE HNE H 0 1 N N N 53.455 37.517 3.046 -4.185 0.004 1.007 HNE MD0 18 MD0 HNEA HNEA H 0 0 N N N 53.838 39.066 2.700 -4.864 0.185 -0.500 HNEA MD0 19 MD0 HG HG H 0 1 N N N 52.294 40.605 1.707 -1.691 -1.391 0.244 HG MD0 20 MD0 HGA HGA H 0 1 N N N 51.124 40.225 3.040 -1.769 -0.013 1.367 HGA MD0 21 MD0 HG2 HG2 H 0 1 N N N 49.132 38.539 1.904 0.717 2.088 -0.378 HG2 MD0 22 MD0 HG2A HG2A H 0 0 N N N 48.729 40.161 2.560 -1.053 2.217 -0.516 HG2A MD0 23 MD0 HG2B HG2B H 0 0 N N N 48.182 39.697 0.913 -0.303 1.935 1.073 HG2B MD0 24 # 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 MD0 CA C SING N N 1 MD0 C OXT DOUB N N 2 MD0 C O SING N N 3 MD0 N CA SING N N 4 MD0 N HN SING N N 5 MD0 N HNA SING N N 6 MD0 O HO SING N N 7 MD0 CA CB SING N N 8 MD0 CA HA SING N N 9 MD0 CB CG2 SING N N 10 MD0 CB CG SING N N 11 MD0 CB HB SING N N 12 MD0 CG CD SING N N 13 MD0 CD NE SING N N 14 MD0 CD HD SING N N 15 MD0 CD HDA SING N N 16 MD0 NE HNE SING N N 17 MD0 NE HNEA SING N N 18 MD0 CG HG SING N N 19 MD0 CG HGA SING N N 20 MD0 CG2 HG2 SING N N 21 MD0 CG2 HG2A SING N N 22 MD0 CG2 HG2B 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 MD0 SMILES ACDLabs 12.01 "O=C(O)C(N)C(CCN)C" MD0 InChI InChI 1.03 "InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1" MD0 InChIKey InChI 1.03 HYUPFEBCCJWDJX-RFZPGFLSSA-N MD0 SMILES_CANONICAL CACTVS 3.370 "C[C@H](CCN)[C@@H](N)C(O)=O" MD0 SMILES CACTVS 3.370 "C[CH](CCN)[CH](N)C(O)=O" MD0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H](CCN)[C@H](C(=O)O)N" MD0 SMILES "OpenEye OEToolkits" 1.7.2 "CC(CCN)C(C(=O)O)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 MD0 "SYSTEMATIC NAME" ACDLabs 12.01 5-amino-D-isoleucine MD0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,3R)-2,5-bis(azanyl)-3-methyl-pentanoic 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 MD0 "Create component" 2011-09-06 RCSB #