data_NOR
# 
_chem_comp.id                                    NOR 
_chem_comp.name                                  CYCLOHEXYL-NORSTATINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H25 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        243.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOR 
_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        1EPN 
_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 
NOR N    N    N 0 1 N N N 4.825  32.295 15.685 -0.572 -1.494 -0.048 N    NOR 1  
NOR CA   CA   C 0 1 N N S 5.624  33.439 15.182 -0.495 -0.028 -0.085 CA   NOR 2  
NOR CB   CB   C 0 1 N N N 7.170  33.150 15.247 -1.083 0.480  -1.403 CB   NOR 3  
NOR CG   CG   C 0 1 N N N 8.056  33.351 16.582 -0.290 -0.101 -2.574 CG   NOR 4  
NOR CD1  CD1  C 0 1 N N N 8.893  32.070 16.794 -0.878 0.407  -3.892 CD1  NOR 5  
NOR CD2  CD2  C 0 1 N N N 7.366  33.569 17.824 1.172  0.334  -2.467 CD2  NOR 6  
NOR CE1  CE1  C 0 1 N N N 9.913  32.231 17.918 -0.085 -0.175 -5.063 CE1  NOR 7  
NOR CE2  CE2  C 0 1 N N N 8.327  33.682 19.062 1.965  -0.248 -3.638 CE2  NOR 8  
NOR CZ   CZ   C 0 1 N N N 9.172  32.415 19.215 1.377  0.260  -4.956 CZ   NOR 9  
NOR CH   CH   C 0 1 N N R 5.316  33.679 13.655 -1.288 0.554  1.085  CH   NOR 10 
NOR OH   OH   O 0 1 N N N 5.487  32.473 12.925 -2.654 0.147  0.985  OH   NOR 11 
NOR C    C    C 0 1 N N N 3.872  34.171 13.404 -0.709 0.053  2.383  C    NOR 12 
NOR O1   O1   O 0 1 N N N 3.172  35.046 13.984 -1.395 -0.586 3.144  O1   NOR 13 
NOR O2   O2   O 0 1 N N N 3.078  33.643 12.338 0.569  0.318  2.694  O2   NOR 14 
NOR CM   CM   C 0 1 N N N 1.826  34.510 12.125 1.128  -0.164 3.944  CM   NOR 15 
NOR CM1  CM1  C 0 1 N N N 1.781  35.170 10.745 2.626  -0.418 3.769  CM1  NOR 16 
NOR CM2  CM2  C 0 1 N N N 0.521  33.720 12.247 0.912  0.884  5.037  CM2  NOR 17 
NOR HN1  1HN  H 0 1 N N N 3.823  32.482 15.642 -0.127 -1.829 -0.889 HN1  NOR 18 
NOR HN2  2HN  H 0 1 N N N 5.112  32.027 16.626 -1.550 -1.735 -0.121 HN2  NOR 19 
NOR HA   HA   H 0 1 N N N 5.354  34.311 15.821 0.546  0.282  -0.009 HA   NOR 20 
NOR HB1  1HB  H 0 1 N N N 7.325  32.101 14.901 -2.125 0.169  -1.479 HB1  NOR 21 
NOR HB2  2HB  H 0 1 N N N 7.652  33.744 14.436 -1.026 1.568  -1.430 HB2  NOR 22 
NOR HG   HG   H 0 1 N N N 8.624  34.288 16.378 -0.348 -1.189 -2.547 HG   NOR 23 
NOR HD11 1HD1 H 0 0 N N N 8.238  31.183 16.965 -1.920 0.096  -3.968 HD11 NOR 24 
NOR HD12 2HD1 H 0 0 N N N 9.383  31.746 15.846 -0.821 1.495  -3.919 HD12 NOR 25 
NOR HD21 1HD2 H 0 0 N N N 6.702  34.462 17.755 1.229  1.422  -2.494 HD21 NOR 26 
NOR HD22 2HD2 H 0 0 N N N 6.596  32.779 17.992 1.591  -0.027 -1.528 HD22 NOR 27 
NOR HE11 1HE1 H 0 0 N N N 10.641 31.388 17.957 -0.143 -1.263 -5.036 HE11 NOR 28 
NOR HE12 2HE1 H 0 0 N N N 10.640 33.052 17.720 -0.504 0.186  -6.002 HE12 NOR 29 
NOR HE21 1HE2 H 0 0 N N N 8.962  34.596 19.008 1.907  -1.336 -3.611 HE21 NOR 30 
NOR HE22 2HE2 H 0 0 N N N 7.767  33.919 19.997 3.007  0.062  -3.562 HE22 NOR 31 
NOR HZ1  1HZ  H 0 1 N N N 8.575  31.521 19.511 1.942  -0.154 -5.790 HZ1  NOR 32 
NOR HZ2  2HZ  H 0 1 N N N 9.842  32.437 20.105 1.434  1.348  -4.983 HZ2  NOR 33 
NOR HC   HC   H 0 1 N N N 6.029  34.467 13.317 -1.231 1.642  1.058  HC   NOR 34 
NOR HH   HH   H 0 1 N N N 5.301  32.617 12.004 -2.660 -0.819 1.013  HH   NOR 35 
NOR HM   HM   H 0 1 N N N 1.906  35.275 12.931 0.633  -1.092 4.229  HM   NOR 36 
NOR HM11 1HM1 H 0 0 N N N 0.873  35.798 10.590 3.045  -0.780 4.708  HM11 NOR 37 
NOR HM12 2HM1 H 0 0 N N N 2.708  35.758 10.555 2.780  -1.165 2.990  HM12 NOR 38 
NOR HM13 3HM1 H 0 0 N N N 1.879  34.408 9.936  3.121  0.510  3.484  HM13 NOR 39 
NOR HM21 1HM2 H 0 0 N N N -0.386 34.348 12.092 1.408  1.812  4.753  HM21 NOR 40 
NOR HM22 2HM2 H 0 0 N N N 0.520  32.844 11.556 -0.154 1.065  5.162  HM22 NOR 41 
NOR HM23 3HM2 H 0 0 N N N 0.471  33.183 13.222 1.332  0.521  5.976  HM23 NOR 42 
# 
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 
NOR N   CA   SING N N 1  
NOR N   HN1  SING N N 2  
NOR N   HN2  SING N N 3  
NOR CA  CB   SING N N 4  
NOR CA  CH   SING N N 5  
NOR CA  HA   SING N N 6  
NOR CB  CG   SING N N 7  
NOR CB  HB1  SING N N 8  
NOR CB  HB2  SING N N 9  
NOR CG  CD1  SING N N 10 
NOR CG  CD2  SING N N 11 
NOR CG  HG   SING N N 12 
NOR CD1 CE1  SING N N 13 
NOR CD1 HD11 SING N N 14 
NOR CD1 HD12 SING N N 15 
NOR CD2 CE2  SING N N 16 
NOR CD2 HD21 SING N N 17 
NOR CD2 HD22 SING N N 18 
NOR CE1 CZ   SING N N 19 
NOR CE1 HE11 SING N N 20 
NOR CE1 HE12 SING N N 21 
NOR CE2 CZ   SING N N 22 
NOR CE2 HE21 SING N N 23 
NOR CE2 HE22 SING N N 24 
NOR CZ  HZ1  SING N N 25 
NOR CZ  HZ2  SING N N 26 
NOR CH  OH   SING N N 27 
NOR CH  C    SING N N 28 
NOR CH  HC   SING N N 29 
NOR OH  HH   SING N N 30 
NOR C   O1   DOUB N N 31 
NOR C   O2   SING N N 32 
NOR O2  CM   SING N N 33 
NOR CM  CM1  SING N N 34 
NOR CM  CM2  SING N N 35 
NOR CM  HM   SING N N 36 
NOR CM1 HM11 SING N N 37 
NOR CM1 HM12 SING N N 38 
NOR CM1 HM13 SING N N 39 
NOR CM2 HM21 SING N N 40 
NOR CM2 HM22 SING N N 41 
NOR CM2 HM23 SING N N 42 
# 
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 
NOR SMILES           ACDLabs              10.04 O=C(OC(C)C)C(O)C(N)CC1CCCCC1                                                                            
NOR InChI            InChI                1.02b InChI=1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1 
NOR InChIKey         InChI                1.02b GSYSEQUYQXPNHH-NWDGAFQWBK                                                                               
NOR SMILES_CANONICAL CACTVS               3.341 CC(C)OC(=O)[C@H](O)[C@@H](N)CC1CCCCC1                                                                   
NOR SMILES           CACTVS               3.341 CC(C)OC(=O)[CH](O)[CH](N)CC1CCCCC1                                                                      
NOR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)N)O                                                                   
NOR SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)OC(=O)C(C(CC1CCCCC1)N)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 
NOR "SYSTEMATIC NAME" ACDLabs              10.04 "1-methylethyl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate" 
NOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxy-butanoate"  
# 
