data_2LS
# 
_chem_comp.id                                    2LS 
_chem_comp.name                                  "(1R,2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-28 
_chem_comp.pdbx_modified_date                    2014-02-07 
_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                        173.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2LS 
_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        4NO9 
_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 
2LS C26 C26 C 0 1 N N N 5.812 -164.552 40.360 1.635  -0.609 -0.340 C26 2LS 1  
2LS C28 C28 C 0 1 N N N 5.209 -166.981 40.313 4.116  -0.769 -0.087 C28 2LS 2  
2LS C33 C33 C 0 1 N N R 5.529 -162.021 40.767 -0.845 -0.441 -0.588 C33 2LS 3  
2LS C34 C34 C 0 1 N N R 5.113 -160.756 39.968 -2.088 0.363  -0.201 C34 2LS 4  
2LS C45 C45 C 0 1 N N N 4.178 -160.434 39.031 -1.877 1.869  -0.030 C45 2LS 5  
2LS O40 O40 O 0 1 N N N 6.177 -160.089 39.295 -3.061 -0.272 0.631  O40 2LS 6  
2LS C35 C35 C 0 1 N N N 5.577 -159.334 40.302 -3.440 -0.111 -0.737 C35 2LS 7  
2LS O43 O43 O 0 1 N N N 6.792 -161.845 41.437 -0.983 -1.784 -0.120 O43 2LS 8  
2LS C25 C25 C 0 1 N N S 5.598 -163.163 39.720 0.393  0.196  0.047  C25 2LS 9  
2LS C27 C27 C 0 1 N N N 4.706 -165.568 39.989 2.885  0.097  0.190  C27 2LS 10 
2LS C29 C29 C 0 1 N N N 4.297 -165.518 38.503 3.043  1.448  -0.510 C29 2LS 11 
2LS N24 N24 N 0 1 N N N 6.693 -162.938 38.748 0.247  0.199  1.509  N24 2LS 12 
2LS H14 H14 H 0 1 N N N 6.780 -164.949 40.020 1.571  -1.607 0.093  H14 2LS 13 
2LS H15 H15 H 0 1 N N N 5.827 -164.435 41.454 1.694  -0.686 -1.425 H15 2LS 14 
2LS H16 H16 H 0 1 N N N 5.505 -167.032 41.371 4.215  -0.926 -1.161 H16 2LS 15 
2LS H17 H17 H 0 1 N N N 4.407 -167.709 40.121 5.006  -0.266 0.290  H17 2LS 16 
2LS H18 H18 H 0 1 N N N 6.076 -167.216 39.678 4.003  -1.731 0.412  H18 2LS 17 
2LS H19 H19 H 0 1 N N N 4.739 -162.255 41.496 -0.737 -0.444 -1.672 H19 2LS 18 
2LS H20 H20 H 0 1 N N N 3.204 -160.853 39.325 -2.816 2.336  0.267  H20 2LS 19 
2LS H21 H21 H 0 1 N N N 4.098 -159.340 38.954 -1.125 2.046  0.738  H21 2LS 20 
2LS H22 H22 H 0 1 N N N 4.477 -160.849 38.057 -1.541 2.298  -0.974 H22 2LS 21 
2LS H23 H23 H 0 1 N N N 6.115 -159.131 41.240 -4.188 0.647  -0.971 H23 2LS 22 
2LS H24 H24 H 0 1 N N N 4.946 -158.470 40.047 -3.453 -0.999 -1.369 H24 2LS 23 
2LS H25 H25 H 0 1 N N N 6.719 -161.141 42.071 -1.084 -1.858 0.839  H25 2LS 24 
2LS H26 H26 H 0 1 N N N 4.641 -163.183 39.177 0.497  1.220  -0.310 H26 2LS 25 
2LS H27 H27 H 0 1 N N N 3.819 -165.360 40.605 2.786  0.254  1.264  H27 2LS 26 
2LS H28 H28 H 0 1 N N N 3.934 -164.510 38.256 2.167  2.065  -0.312 H28 2LS 27 
2LS H29 H29 H 0 1 N N N 5.168 -165.758 37.875 3.934  1.951  -0.133 H29 2LS 28 
2LS H30 H30 H 0 1 N N N 3.498 -166.251 38.318 3.142  1.291  -1.584 H30 2LS 29 
2LS H31 H31 H 0 1 N N N 6.578 -162.043 38.317 0.148  -0.740 1.864  H31 2LS 30 
2LS H2  H2  H 0 1 N Y N 7.572 -162.969 39.223 1.022  0.672  1.948  H2  2LS 31 
# 
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 
2LS C29 C27 SING N N 1  
2LS N24 C25 SING N N 2  
2LS C45 C34 SING N N 3  
2LS O40 C34 SING N N 4  
2LS O40 C35 SING N N 5  
2LS C25 C26 SING N N 6  
2LS C25 C33 SING N N 7  
2LS C34 C35 SING N N 8  
2LS C34 C33 SING N N 9  
2LS C27 C28 SING N N 10 
2LS C27 C26 SING N N 11 
2LS C33 O43 SING N N 12 
2LS C26 H14 SING N N 13 
2LS C26 H15 SING N N 14 
2LS C28 H16 SING N N 15 
2LS C28 H17 SING N N 16 
2LS C28 H18 SING N N 17 
2LS C33 H19 SING N N 18 
2LS C45 H20 SING N N 19 
2LS C45 H21 SING N N 20 
2LS C45 H22 SING N N 21 
2LS C35 H23 SING N N 22 
2LS C35 H24 SING N N 23 
2LS O43 H25 SING N N 24 
2LS C25 H26 SING N N 25 
2LS C27 H27 SING N N 26 
2LS C29 H28 SING N N 27 
2LS C29 H29 SING N N 28 
2LS C29 H30 SING N N 29 
2LS N24 H31 SING N N 30 
2LS N24 H2  SING N N 31 
# 
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 
2LS SMILES           ACDLabs              12.01 "OC(C(N)CC(C)C)C1(OC1)C"                                                                  
2LS InChI            InChI                1.03  "InChI=1S/C9H19NO2/c1-6(2)4-7(10)8(11)9(3)5-12-9/h6-8,11H,4-5,10H2,1-3H3/t7-,8+,9+/m0/s1" 
2LS InChIKey         InChI                1.03  BVRWKLDQTWQJLD-DJLDLDEBSA-N                                                               
2LS SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N)[C@@H](O)[C@@]1(C)CO1"                                                     
2LS SMILES           CACTVS               3.385 "CC(C)C[CH](N)[CH](O)[C]1(C)CO1"                                                          
2LS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H]([C@H]([C@]1(CO1)C)O)N"                                                      
2LS SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(C1(CO1)C)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 
2LS "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol"  
2LS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2S)-2-azanyl-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2LS "Create component" 2013-11-28 RCSB 
2LS "Initial release"  2014-02-12 RCSB 
# 
