data_00M
# 
_chem_comp.id                                    00M 
_chem_comp.name                                  "(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-16 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        195.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     00M 
_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        3NLS 
_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 
00M C60  C60  C 0 1 N N S 14.659 22.086 17.278 0.685  -0.112 -0.112 C60  00M 1  
00M N    N    N 0 1 N N N 13.988 20.851 17.731 0.634  0.606  1.169  N    00M 2  
00M O60  O60  O 0 1 N N N 14.420 22.501 19.660 2.314  1.457  -0.965 O60  00M 3  
00M C61  C61  C 0 1 N N N 13.730 22.646 16.220 -0.381 0.451  -1.055 C61  00M 4  
00M O    O    O 0 1 N N N 16.172 24.750 17.694 3.934  0.251  0.685  O    00M 5  
00M C62  C62  C 0 1 Y N N 13.707 21.589 15.140 -1.750 0.166  -0.492 C62  00M 6  
00M C63  C63  C 0 1 Y N N 12.591 20.744 14.978 -2.351 1.076  0.357  C63  00M 7  
00M C64  C64  C 0 1 Y N N 12.639 19.759 13.992 -3.606 0.814  0.874  C64  00M 8  
00M C65  C65  C 0 1 Y N N 13.785 19.605 13.203 -4.260 -0.358 0.540  C65  00M 9  
00M C66  C66  C 0 1 Y N N 14.899 20.434 13.375 -3.659 -1.267 -0.309 C66  00M 10 
00M C67  C67  C 0 1 Y N N 14.856 21.455 14.355 -2.406 -1.003 -0.830 C67  00M 11 
00M C68  C68  C 0 1 N N R 14.715 23.104 18.399 2.068  0.067  -0.742 C68  00M 12 
00M C    C    C 0 1 N N N 16.054 23.785 18.415 3.118  -0.487 0.186  C    00M 13 
00M H60  H60  H 0 1 N N N 15.683 21.882 16.932 0.497  -1.172 0.057  H60  00M 14 
00M H    H    H 0 1 N N N 13.960 20.192 16.980 0.805  1.592  1.038  H    00M 15 
00M H2   H2   H 0 1 N Y N 14.494 20.459 18.499 -0.247 0.451  1.635  H2   00M 16 
00M HO60 HO60 H 0 0 N N N 14.462 23.159 20.344 2.296  1.993  -0.160 HO60 00M 17 
00M H61  H61  H 0 1 N N N 12.723 22.820 16.627 -0.246 1.528  -1.154 H61  00M 18 
00M H61A H61A H 0 0 N N N 14.104 23.604 15.830 -0.285 -0.019 -2.033 H61A 00M 19 
00M H63  H63  H 0 1 N N N 11.718 20.857 15.604 -1.840 1.991  0.618  H63  00M 20 
00M H64  H64  H 0 1 N N N 11.788 19.112 13.836 -4.076 1.524  1.538  H64  00M 21 
00M H65  H65  H 0 1 N N N 13.810 18.833 12.448 -5.241 -0.563 0.945  H65  00M 22 
00M H66  H66  H 0 1 N N N 15.781 20.297 12.767 -4.170 -2.183 -0.569 H66  00M 23 
00M H67  H67  H 0 1 N N N 15.696 22.119 14.494 -1.936 -1.714 -1.494 H67  00M 24 
00M H68  H68  H 0 1 N N N 13.944 23.867 18.216 2.106  -0.465 -1.693 H68  00M 25 
00M OXT  OXT  O 0 1 N Y N 17.128 23.319 19.236 3.147  -1.801 0.459  0XT  00M 26 
00M HXT  HXT  H 0 1 N Y N 17.888 23.875 19.110 3.839  -2.110 1.059  HXT  00M 27 
# 
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 
00M C60 N    SING N N 1  
00M C60 C68  SING N N 2  
00M C60 H60  SING N N 3  
00M N   H    SING N N 4  
00M N   H2   SING N N 5  
00M O60 HO60 SING N N 6  
00M C61 C60  SING N N 7  
00M C61 H61  SING N N 8  
00M C61 H61A SING N N 9  
00M O   C    DOUB N N 10 
00M C62 C61  SING N N 11 
00M C63 C62  SING Y N 12 
00M C63 H63  SING N N 13 
00M C64 C63  DOUB Y N 14 
00M C64 H64  SING N N 15 
00M C65 C64  SING Y N 16 
00M C65 C66  DOUB Y N 17 
00M C65 H65  SING N N 18 
00M C66 C67  SING Y N 19 
00M C66 H66  SING N N 20 
00M C67 C62  DOUB Y N 21 
00M C67 H67  SING N N 22 
00M C68 O60  SING N N 23 
00M C68 C    SING N N 24 
00M C68 H68  SING N N 25 
00M C   OXT  SING N N 26 
00M OXT HXT  SING N N 27 
# 
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 
00M SMILES           ACDLabs              12.01 "O=C(O)C(O)C(N)Cc1ccccc1"                                                                           
00M SMILES_CANONICAL CACTVS               3.370 "N[C@@H](Cc1ccccc1)[C@@H](O)C(O)=O"                                                                 
00M SMILES           CACTVS               3.370 "N[CH](Cc1ccccc1)[CH](O)C(O)=O"                                                                     
00M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)N"                                                                
00M SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(C(C(=O)O)O)N"                                                                         
00M InChI            InChI                1.03  "InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1" 
00M InChIKey         InChI                1.03  LDSJMFGYNFIFRK-DTWKUNHWSA-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 
00M "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid"   
00M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S)-3-azanyl-2-hydroxy-4-phenyl-butanoic 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 
00M "Create component"  2010-07-16 RCSB 
00M "Modify descriptor" 2011-06-04 RCSB 
# 
