data_BLN
# 
_chem_comp.id                                    BLN 
_chem_comp.name                                  "MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-04 
_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                        402.487 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BLN 
_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        1MS6 
_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 
BLN C1     C1     C 0 1 N N N 50.679 28.984 61.669 3.779  0.842  0.127  C1     BLN 1  
BLN C2     C2     C 0 1 N N N 51.567 29.631 63.869 6.076  1.580  0.606  C2     BLN 2  
BLN C3     C3     C 0 1 N N N 51.910 28.836 65.133 7.060  0.865  1.538  C3     BLN 3  
BLN C5     C5     C 0 1 N N N 53.060 27.173 63.900 6.654  -1.216 0.635  C5     BLN 4  
BLN C6     C6     C 0 1 N N N 52.705 27.816 62.546 5.632  -0.696 -0.375 C6     BLN 5  
BLN O1     O1     O 0 1 N N N 49.779 29.817 61.776 3.374  1.941  0.451  O1     BLN 6  
BLN O2     O2     O 0 1 N N N 53.152 28.155 64.936 7.663  -0.229 0.849  O2     BLN 7  
BLN N1     N1     N 0 1 N N N 51.616 28.789 62.649 5.103  0.588  0.118  N1     BLN 8  
BLN N      N      N 0 1 N N N 50.788 28.258 60.555 2.906  -0.123 -0.224 N      BLN 9  
BLN CA     CA     C 0 1 N N S 49.792 28.425 59.484 1.476  0.184  -0.318 CA     BLN 10 
BLN CB     CB     C 0 1 N N N 50.193 27.639 58.231 1.181  0.828  -1.674 CB     BLN 11 
BLN CG     CG     C 0 1 N N N 51.505 28.089 57.576 -0.294 1.228  -1.738 CG     BLN 12 
BLN CD1    CD1    C 0 1 N N N 51.832 27.198 56.367 -0.567 2.337  -0.720 CD1    BLN 13 
BLN CD2    CD2    C 0 1 N N N 51.372 29.551 57.133 -0.625 1.735  -3.144 CD2    BLN 14 
BLN C      C      C 0 1 N N N 48.477 27.897 60.064 0.680  -1.089 -0.183 C      BLN 15 
BLN O      O      O 0 1 N N N 48.468 26.842 60.685 1.211  -2.161 -0.384 O      BLN 16 
BLN "CB'"  "CB'"  C 0 1 N N N 45.350 29.445 60.958 -2.586 -2.066 1.193  "CB'"  BLN 17 
BLN "N'"   "N'"   N 0 1 N N N 47.370 28.610 59.857 -0.622 -1.036 0.161  "N'"   BLN 18 
BLN OG     OG     O 0 1 N N N 45.079 30.263 59.840 -3.472 -1.080 0.660  OG     BLN 19 
BLN CD     CD     C 0 1 N N N 44.786 31.603 60.223 -4.542 -0.936 1.597  CD     BLN 20 
BLN "C1'"  "C1'"  C 0 1 Y N N 44.039 32.240 59.090 -5.517 0.095  1.092  "C1'"  BLN 21 
BLN "C2'"  "C2'"  C 0 1 Y N N 42.660 32.165 59.027 -6.577 -0.290 0.292  "C2'"  BLN 22 
BLN "C3'"  "C3'"  C 0 1 Y N N 41.958 32.747 57.961 -7.472 0.656  -0.172 "C3'"  BLN 23 
BLN "C4'"  "C4'"  C 0 1 Y N N 42.648 33.410 56.955 -7.308 1.987  0.165  "C4'"  BLN 24 
BLN "C5'"  "C5'"  C 0 1 Y N N 44.035 33.492 57.007 -6.248 2.371  0.965  "C5'"  BLN 25 
BLN "C6'"  "C6'"  C 0 1 Y N N 44.723 32.908 58.071 -5.356 1.425  1.433  "C6'"  BLN 26 
BLN "C'"   "C'"   C 0 1 N N N 45.193 27.361 59.600 -1.924 -2.602 -1.105 "C'"   BLN 27 
BLN N40    N40    N 0 1 N N N 43.898 27.182 59.816 -2.320 -2.860 -2.139 N40    BLN 28 
BLN "CA'"  "CA'"  C 0 1 N N R 46.097 28.203 60.477 -1.411 -2.268 0.233  "CA'"  BLN 29 
BLN HC21   1HC2   H 0 0 N N N 52.221 30.529 63.767 6.615  2.012  -0.237 HC21   BLN 30 
BLN HC22   2HC2   H 0 0 N N N 50.581 30.141 63.968 5.556  2.366  1.153  HC22   BLN 31 
BLN HC31   1HC3   H 0 0 N N N 51.090 28.143 65.433 7.834  1.565  1.855  HC31   BLN 32 
BLN HC32   2HC3   H 0 0 N N N 51.918 29.475 66.047 6.527  0.494  2.413  HC32   BLN 33 
BLN HC51   1HC5   H 0 0 N N N 53.991 26.563 63.831 7.113  -2.127 0.251  HC51   BLN 34 
BLN HC52   2HC5   H 0 0 N N N 52.343 26.362 64.168 6.151  -1.432 1.577  HC52   BLN 35 
BLN HC61   1HC6   H 0 0 N N N 52.474 27.037 61.782 4.819  -1.415 -0.480 HC61   BLN 36 
BLN HC62   2HC6   H 0 0 N N N 53.605 28.273 62.072 6.114  -0.542 -1.341 HC62   BLN 37 
BLN HN     HN     H 0 1 N N N 51.581 27.617 60.524 3.223  -1.019 -0.414 HN     BLN 38 
BLN HCA    HCA    H 0 1 N N N 49.705 29.491 59.167 1.198  0.872  0.480  HCA    BLN 39 
BLN HCB1   1HCB   H 0 0 N N N 49.365 27.656 57.485 1.399  0.116  -2.470 HCB1   BLN 40 
BLN HCB2   2HCB   H 0 0 N N N 50.230 26.548 58.457 1.803  1.714  -1.798 HCB2   BLN 41 
BLN HCG    HCG    H 0 1 N N N 52.336 27.998 58.314 -0.916 0.363  -1.509 HCG    BLN 42 
BLN HD11   1HD1   H 0 0 N N N 50.992 27.166 55.635 -1.591 2.691  -0.834 HD11   BLN 43 
BLN HD12   2HD1   H 0 0 N N N 52.786 27.525 55.891 -0.428 1.946  0.288  HD12   BLN 44 
BLN HD13   3HD1   H 0 0 N N N 51.854 26.117 56.641 0.124  3.163  -0.887 HD13   BLN 45 
BLN HD21   1HD2   H 0 0 N N N 51.065 30.221 57.970 -0.003 2.600  -3.373 HD21   BLN 46 
BLN HD22   2HD2   H 0 0 N N N 52.326 29.878 56.657 -0.430 0.945  -3.870 HD22   BLN 47 
BLN HD23   3HD2   H 0 0 N N N 50.490 29.714 56.470 -1.676 2.020  -3.190 HD23   BLN 48 
BLN "HB'1" "1HB'" H 0 0 N N N 44.432 29.195 61.539 -3.121 -3.007 1.316  "HB'1" BLN 49 
BLN "HB'2" "2HB'" H 0 0 N N N 45.896 29.988 61.764 -2.210 -1.732 2.161  "HB'2" BLN 50 
BLN "HN'"  "HN'"  H 0 1 N N N 47.491 29.425 59.255 -1.037 -0.182 0.360  "HN'"  BLN 51 
BLN HCD1   1HCD   H 0 0 N N N 45.693 32.178 60.524 -5.052 -1.892 1.715  HCD1   BLN 52 
BLN HCD2   2HCD   H 0 0 N N N 44.243 31.669 61.194 -4.142 -0.617 2.559  HCD2   BLN 53 
BLN "H2'C" "CH2'" H 0 0 N N N 42.118 31.639 59.831 -6.706 -1.329 0.029  "H2'C" BLN 54 
BLN "H3'C" "CH3'" H 0 0 N N N 40.858 32.683 57.914 -8.300 0.356  -0.798 "H3'C" BLN 55 
BLN "H4'C" "CH4'" H 0 0 N N N 42.096 33.870 56.118 -8.006 2.726  -0.198 "H4'C" BLN 56 
BLN "H5'C" "CH5'" H 0 0 N N N 44.586 34.017 56.209 -6.120 3.411  1.228  "H5'C" BLN 57 
BLN "H6'C" "CH6'" H 0 0 N N N 45.823 32.975 58.107 -4.528 1.725  2.058  "H6'C" BLN 58 
BLN "HA'C" "CHA'" H 0 0 N N N 46.373 27.539 61.329 -0.783 -3.081 0.595  "HA'C" BLN 59 
# 
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 
BLN C1    O1     DOUB N N 1  
BLN C1    N1     SING N N 2  
BLN C1    N      SING N N 3  
BLN C2    C3     SING N N 4  
BLN C2    N1     SING N N 5  
BLN C2    HC21   SING N N 6  
BLN C2    HC22   SING N N 7  
BLN C3    O2     SING N N 8  
BLN C3    HC31   SING N N 9  
BLN C3    HC32   SING N N 10 
BLN C5    C6     SING N N 11 
BLN C5    O2     SING N N 12 
BLN C5    HC51   SING N N 13 
BLN C5    HC52   SING N N 14 
BLN C6    N1     SING N N 15 
BLN C6    HC61   SING N N 16 
BLN C6    HC62   SING N N 17 
BLN N     CA     SING N N 18 
BLN N     HN     SING N N 19 
BLN CA    CB     SING N N 20 
BLN CA    C      SING N N 21 
BLN CA    HCA    SING N N 22 
BLN CB    CG     SING N N 23 
BLN CB    HCB1   SING N N 24 
BLN CB    HCB2   SING N N 25 
BLN CG    CD1    SING N N 26 
BLN CG    CD2    SING N N 27 
BLN CG    HCG    SING N N 28 
BLN CD1   HD11   SING N N 29 
BLN CD1   HD12   SING N N 30 
BLN CD1   HD13   SING N N 31 
BLN CD2   HD21   SING N N 32 
BLN CD2   HD22   SING N N 33 
BLN CD2   HD23   SING N N 34 
BLN C     O      DOUB N N 35 
BLN C     "N'"   SING N N 36 
BLN "CB'" OG     SING N N 37 
BLN "CB'" "CA'"  SING N N 38 
BLN "CB'" "HB'1" SING N N 39 
BLN "CB'" "HB'2" SING N N 40 
BLN "N'"  "CA'"  SING N N 41 
BLN "N'"  "HN'"  SING N N 42 
BLN OG    CD     SING N N 43 
BLN CD    "C1'"  SING N N 44 
BLN CD    HCD1   SING N N 45 
BLN CD    HCD2   SING N N 46 
BLN "C1'" "C2'"  DOUB Y N 47 
BLN "C1'" "C6'"  SING Y N 48 
BLN "C2'" "C3'"  SING Y N 49 
BLN "C2'" "H2'C" SING N N 50 
BLN "C3'" "C4'"  DOUB Y N 51 
BLN "C3'" "H3'C" SING N N 52 
BLN "C4'" "C5'"  SING Y N 53 
BLN "C4'" "H4'C" SING N N 54 
BLN "C5'" "C6'"  DOUB Y N 55 
BLN "C5'" "H5'C" SING N N 56 
BLN "C6'" "H6'C" SING N N 57 
BLN "C'"  N40    TRIP N N 58 
BLN "C'"  "CA'"  SING N N 59 
BLN "CA'" "HA'C" SING N N 60 
# 
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 
BLN SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C#N)COCc1ccccc1)CC(C)C)N2CCOCC2                                                                                                                                        
BLN InChI            InChI                1.02b InChI=1/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1/f/h23-24H 
BLN InChIKey         InChI                1.02b LXEDKIMJQBOMSU-UGSBNCJQDI                                                                                                                                                             
BLN SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc2ccccc2)C#N                                                                                                                               
BLN SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](COCc2ccccc2)C#N                                                                                                                                  
BLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](COCc1ccccc1)C#N)NC(=O)N2CCOCC2                                                                                                                              
BLN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(COCc1ccccc1)C#N)NC(=O)N2CCOCC2                                                                                                                                        
# 
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 
BLN "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide                           
BLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxy-ethyl]amino]-4-methyl-1-oxo-pentan-2-yl]morpholine-4-carboxamide 
# 
